Index: INSTALL =================================================================== --- INSTALL (revision 18252) +++ INSTALL (working copy) @@ -142,13 +142,13 @@ * Link to a blas/scalapack library that accelerates large DGEMMs (e.g. libsci_acc) ==== 2k. libxc (optional, wider choice of xc functionals) ==== - * The version 2.2.2 (or later) of libxc needs to be downloaded + * The version 4.0.3 (or later) of libxc needs to be downloaded (http://www.tddft.org/programs/octopus/wiki/index.php/Libxc) and installed. During the installation, the directory $(LIBXC_DIR)/lib and $(LIBXC_DIR)/include are created. - * Note, the deprecated flags -D__LIBXC2 and -D__LIBXC3 are aliases to -D__LIBXC. + * Note, the former deprecated flags -D__LIBXC2 and -D__LIBXC3 are ignored. * Add -D__LIBXC to DFLAGS, -I$(LIBXC_DIR)/include to FCFLAGS and - -L$(LIBXC_DIR)/lib -lxcf90 -lxc to LIBS. + -L$(LIBXC_DIR)/lib -lxcf03 -lxc to LIBS. ==== 2l. ELPA (optional, improved performance for diagonalization) ==== Library ELPA for the solution of the eigenvalue problem Index: arch/Darwin-IntelMacintosh-gfortran.ssmp =================================================================== --- arch/Darwin-IntelMacintosh-gfortran.ssmp (revision 18252) +++ arch/Darwin-IntelMacintosh-gfortran.ssmp (working copy) @@ -11,5 +11,5 @@ LDFLAGS = $(FCFLAGS) LIBS = -framework Accelerate \ -L/opt/local/lib \ - -lxcf90 -lxc \ + -lxcf03 -lxc \ -lderiv -lint Index: arch/IBM-BGQ-MPI.popt =================================================================== --- arch/IBM-BGQ-MPI.popt (revision 18252) +++ arch/IBM-BGQ-MPI.popt (working copy) @@ -14,7 +14,7 @@ FC = mpixlf95_r LD = mpixlf95_r AR = ar -r -LIBXC_INCLUDE=$(HOME)/libxc-2.2.2-install/include +LIBXC_INCLUDE=$(HOME)/libxc-4.0.4-install/include DFLAGS = -D__FFTW3 -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=2 CPPFLAGS = $(DFLAGS) -I$(FFTW3_INCLUDE) -I$(LIBXC_INCLUDE) FCFLAGS = -O3 -qstrict -q64 -qarch=qp -qtune=qp \ @@ -25,6 +25,6 @@ -L$(FFTW3_LIB) -lfftw3 \ -L$(SCALAPACK_LIB) -lscalapack \ -L$(LAPACK_LIB) -llapack \ - -L$(HOME)/libxc-2.2.2-install/lib -lxcf90 -lxc \ + -L$(HOME)/libxc-4.0.4-install/lib -lxcf03 -lxc \ -L/bgsys/local/lib -lesslbg \ -lmass Index: arch/Linux-x86-64-gfortran-regtest.pdbg =================================================================== --- arch/Linux-x86-64-gfortran-regtest.pdbg (revision 18252) +++ arch/Linux-x86-64-gfortran-regtest.pdbg (working copy) @@ -12,8 +12,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu-regtest/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/lib64 DFLAGS = -D__ELPA=201605 -D__FFTW3 -D__LIBINT -D__LIBXC -D__MPI_VERSION=3 -D__PLUMED2\ -D__parallel -D__SCALAPACK CPPFLAGS = @@ -34,7 +34,7 @@ $(LIBPATH)/liblapack-gnu-regtest.a\ $(LIBPATH)/libblas-gnu-regtest.a\ $(FFTW_LIB)/libfftw3.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-gfortran-regtest.psmp =================================================================== --- arch/Linux-x86-64-gfortran-regtest.psmp (revision 18252) +++ arch/Linux-x86-64-gfortran-regtest.psmp (working copy) @@ -12,8 +12,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu-regtest/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/lib64 DFLAGS = -D__ELPA=201605 -D__FFTW3 -D__LIBINT -D__LIBXC -D__MPI_VERSION=3 -D__PLUMED2\ -D__parallel -D__SCALAPACK CPPFLAGS = @@ -35,7 +35,7 @@ $(LIBPATH)/libblas-gnu-regtest.a\ $(FFTW_LIB)/libfftw3.a\ $(FFTW_LIB)/libfftw3_threads.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-gfortran-regtest.sdbg =================================================================== --- arch/Linux-x86-64-gfortran-regtest.sdbg (revision 18252) +++ arch/Linux-x86-64-gfortran-regtest.sdbg (working copy) @@ -8,8 +8,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu-regtest/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/lib64 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC CPPFLAGS = WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion\ @@ -25,7 +25,7 @@ LIBS = $(LIBPATH)/liblapack-gnu-regtest.a\ $(LIBPATH)/libblas-gnu-regtest.a\ $(FFTW_LIB)/libfftw3.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-gfortran-regtest.ssmp =================================================================== --- arch/Linux-x86-64-gfortran-regtest.ssmp (revision 18252) +++ arch/Linux-x86-64-gfortran-regtest.ssmp (working copy) @@ -8,8 +8,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu-regtest/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu-regtest/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/lib64 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC CPPFLAGS = WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion\ @@ -26,7 +26,7 @@ $(LIBPATH)/libblas-gnu-regtest.a\ $(FFTW_LIB)/libfftw3.a\ $(FFTW_LIB)/libfftw3_threads.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-gfortran.popt =================================================================== --- arch/Linux-x86-64-gfortran.popt (revision 18252) +++ arch/Linux-x86-64-gfortran.popt (working copy) @@ -8,8 +8,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu/lib64 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__MPI_VERSION=3\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\ -D__parallel -D__SCALAPACK @@ -23,7 +23,7 @@ $(LIBPATH)/liblapack-gnu.a\ $(LIBPATH)/libblas-gnu.a\ $(FFTW_LIB)/libfftw3.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-gfortran.psmp =================================================================== --- arch/Linux-x86-64-gfortran.psmp (revision 18252) +++ arch/Linux-x86-64-gfortran.psmp (working copy) @@ -8,8 +8,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu/lib64 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__MPI_VERSION=3\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\ -D__parallel -D__SCALAPACK @@ -24,7 +24,7 @@ $(LIBPATH)/libblas-gnu.a\ $(FFTW_LIB)/libfftw3.a\ $(FFTW_LIB)/libfftw3_threads.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-gfortran.sdbg =================================================================== --- arch/Linux-x86-64-gfortran.sdbg (revision 18252) +++ arch/Linux-x86-64-gfortran.sdbg (working copy) @@ -8,8 +8,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu-regtest/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-default-gnu-regtest/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/2.2.2-gnu-regtest/include -LIBXC_LIB = $(GCC_DIR)/libxc/2.2.2-gnu-regtest/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu-regtest/lib64 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 CPPFLAGS = WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion\ @@ -24,7 +24,7 @@ LIBS = $(LIBPATH)/liblapack-gnu-regtest.a\ $(LIBPATH)/libblas-gnu-regtest.a\ $(FFTW_LIB)/libfftw3.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-gfortran.sopt =================================================================== --- arch/Linux-x86-64-gfortran.sopt (revision 18252) +++ arch/Linux-x86-64-gfortran.sopt (working copy) @@ -8,8 +8,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu/lib64 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 CPPFLAGS = @@ -21,7 +21,7 @@ LIBS = $(LIBPATH)/liblapack-gnu.a\ $(LIBPATH)/libblas-gnu.a\ $(FFTW_LIB)/libfftw3.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a\ Index: arch/Linux-x86-64-gfortran.ssmp =================================================================== --- arch/Linux-x86-64-gfortran.ssmp (revision 18252) +++ arch/Linux-x86-64-gfortran.ssmp (working copy) @@ -8,8 +8,8 @@ FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu/lib64 LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/include LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/lib64 -LIBXC_INC = $(GCC_DIR)/libxc/3.0.0-gnu/include -LIBXC_LIB = $(GCC_DIR)/libxc/3.0.0-gnu/lib64 +LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-gnu/include +LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-gnu/lib64 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 CPPFLAGS = @@ -22,7 +22,7 @@ $(LIBPATH)/libblas-gnu.a\ $(FFTW_LIB)/libfftw3.a\ $(FFTW_LIB)/libfftw3_threads.a\ - $(LIBXC_LIB)/libxcf90.a\ + $(LIBXC_LIB)/libxcf03.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a Index: arch/Linux-x86-64-intel-mic.psmp =================================================================== --- arch/Linux-x86-64-intel-mic.psmp (revision 18252) +++ arch/Linux-x86-64-intel-mic.psmp (working copy) @@ -155,7 +155,7 @@ ifneq (,$(LIBXCROOT)) DFLAGS += -D__LIBXC2 IFLAGS += -I$(LIBXCROOT)/include - LIBS += $(LIBXCROOT)/lib/libxcf90.a $(LIBXCROOT)/lib/libxc.a + LIBS += $(LIBXCROOT)/lib/libxcf03.a $(LIBXCROOT)/lib/libxc.a endif ifneq (,$(LIBXSTREAMROOT)) Index: src/atom_output.F =================================================================== --- src/atom_output.F (revision 18252) +++ src/atom_output.F (working copy) @@ -1,6 +1,6 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** @@ -22,8 +22,11 @@ do_rhf_atom, do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_uhf_atom, do_uks_atom, & do_zoramp_atom, poly_conf, xc_none USE input_cp2k_check, ONLY: xc_functionals_expand - USE input_section_types, ONLY: section_vals_get_subs_vals,& + USE input_section_types, ONLY: section_vals_duplicate,& + section_vals_get,& + section_vals_get_subs_vals,& section_vals_get_subs_vals2,& + section_vals_release,& section_vals_type,& section_vals_val_get USE kinds, ONLY: default_string_length,& @@ -469,10 +472,11 @@ CHARACTER(len=10*default_string_length) :: reference CHARACTER(len=160) :: shortform CHARACTER(len=20) :: tmpStr - CHARACTER(len=80), DIMENSION(:), POINTER :: func_name - INTEGER :: ifun, ifunc_name, il, meth, myfun, reltyp + INTEGER :: i_rep, ifun, il, meth, myfun, n_rep, & + reltyp LOGICAL :: lsd - TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section, xc_section + TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun, xc_fun_section, & + xc_section NULLIFY (xc_fun, xc_fun_section, xc_section) @@ -567,20 +571,24 @@ ifun = ifun+1 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun) IF (.NOT. ASSOCIATED(xc_fun)) EXIT - CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, & - shortform=shortform, ifunc_name=1) - IF (TRIM(xc_fun%section%name) == "LIBXC") THEN - CALL libxc_version_info(tmpStr) - WRITE (iw, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), & - ' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))' - WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform) + IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN + CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform) + WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") & + TRIM(xc_fun%section%name) DO il = 1, LEN_TRIM(reference), 67 WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:) END DO - CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name) - DO ifunc_name = 2, SIZE(func_name) - CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, & - shortform=shortform, ifunc_name=ifunc_name) + ELSE + ! LIBXC is the only repeatable functional section - for each we need + ! NOT the single values, but the whole section_vals_type independently + CALL section_vals_get(xc_fun, n_repetition=n_rep) + DO i_rep = 1, n_rep + NULLIFY (libxc_fun) + CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep) + IF (.NOT. ASSOCIATED(libxc_fun)) EXIT + CALL xc_functional_get_info(libxc_fun, lsd=lsd, reference=reference, shortform=shortform) + CALL section_vals_release(libxc_fun) + CALL libxc_version_info(tmpStr) WRITE (iw, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), & ' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))' WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform) @@ -588,12 +596,6 @@ WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:) END DO END DO - ELSE - WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") & - TRIM(xc_fun%section%name) - DO il = 1, LEN_TRIM(reference), 67 - WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:) - END DO END IF END DO END IF Index: src/common/bibliography.F =================================================================== --- src/common/bibliography.F (revision 18252) +++ src/common/bibliography.F (working copy) @@ -1,6 +1,6 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** @@ -80,8 +80,8 @@ Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, & Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, & Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, & - Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014 - + Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, & + Lehtola2018 CONTAINS ! ************************************************************************************************** @@ -2100,6 +2100,28 @@ "ER"), & DOI="10.1016/j.cpc.2012.05.007") + CALL add_reference(key=Lehtola2018, ISI_record=s2a( & + "AU Lehtola, S", & + " Steigemann, C", & + " Oliveira, MJT", & + " Marques, MAL", & + "AF Lehtola, Susi", & + " Steigemann, Conrad", & + " Oliveira, Micael J. T.", & + " Marques, Miguel A. L.", & + "TI Recent developments in libxc - A comprehensive library of functionals", & + " for density functional theory", & + "SO SoftwareX", & + "SN 2352-7110", & + "PD JAN", & + "PY 2018", & + "VL 7", & + "BP 1", & + "EP 5", & + "DI 10.1016/j.softx.2017.11.002", & + "ER"), & + DOI="10.1016/j.softx.2017.11.002") + CALL add_reference(key=Jones2011, ISI_record=s2a( & "AU Jones, Andrew", & " Leimkuhler, Ben", & Index: src/cp2k_info.F =================================================================== --- src/cp2k_info.F (revision 18252) +++ src/cp2k_info.F (working copy) @@ -1,6 +1,6 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** @@ -102,9 +102,6 @@ #if defined(__FFTW3) flags = TRIM(flags)//" fftw3" #endif -#if defined(__LIBXC2) || defined(__LIBXC3) -#define __LIBXC -#endif #if defined(__LIBXC) flags = TRIM(flags)//" libxc" #endif @@ -295,7 +292,7 @@ WRITE (iunit, '(T2,A)') '! Copyright (C) 2004, 2005, 2006, 2007 CP2K developers group !' WRITE (iunit, '(T2,A)') '! Copyright (C) 2008, 2009, 2010, 2011 CP2K developers group !' WRITE (iunit, '(T2,A)') '! Copyright (C) 2012, 2013, 2014, 2015 CP2K developers group !' - WRITE (iunit, '(T2,A)') '! Copyright (C) 2016 CP2K developers group !' + WRITE (iunit, '(T2,A)') '! Copyright (C) 2016, 2017, 2018 CP2K developers group !' WRITE (iunit, '(T2,A)') '! !' WRITE (iunit, '(T2,A)') '! This program is free software; you can redistribute it and/or modify !' WRITE (iunit, '(T2,A)') '! it under the terms of the GNU General Public License as published by !' Index: src/input_cp2k_xc.F =================================================================== --- src/input_cp2k_xc.F (revision 18252) +++ src/input_cp2k_xc.F (working copy) @@ -1,6 +1,6 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** @@ -12,8 +12,8 @@ MODULE input_cp2k_xc USE bibliography, ONLY: & Becke1988, Becke1997, BeckeRoussel1989, Goedecker1996, Grimme2006, Grimme2010, Grimme2011, & - Heyd2004, Lee1988, Marques2012, Ortiz1994, Perdew1981, Perdew1996, Perdew2008, & - Proynov2007, Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998 + Heyd2004, Lee1988, Lehtola2018, Marques2012, Ortiz1994, Perdew1981, Perdew1996, & + Perdew2008, Proynov2007, Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998 USE cp_output_handling, ONLY: add_last_numeric,& cp_print_key_section_create,& high_print_level @@ -220,7 +220,7 @@ CALL section_create(subsection, name="HCTH", & description="Uses the HCTH class of functionals", & - n_keywords=0, n_subsections=0, repeats=.TRUE.) + n_keywords=0, n_subsections=0, repeats=.FALSE.) CALL keyword_create(keyword, name="PARAMETER_SET", & description="Which version of the parameters should be used", & usage="PARAMETER_SET 407", & @@ -270,14 +270,14 @@ CALL create_libxc_section(subsection, "LIBXC", & "Uses functionals from LIBXC, see also "// & - "http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals ", & - "FUNCTIONAL GGA_X_PBE GGA_C_PBE") + "https://gitlab.com/libxc/libxc/wikis/Functionals-list-4.0.4", & + "FUNCTIONAL GGA_X_PBE") CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_libxc_section(subsection, "KE_LIBXC", & "To be used for KG runs. Uses kinetic energy functionals from LIBXC, "// & - "see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals ", & + "https://gitlab.com/libxc/libxc/wikis/Functionals-list-4.0.4", & "FUNCTIONAL GGA_K_LLP") CALL section_add_subsection(section, subsection) CALL section_release(subsection) @@ -747,30 +747,31 @@ CPASSERT(name == "LIBXC" .OR. name == "KE_LIBXC") NULLIFY (keyword) CALL section_create(section, name, description, & - n_keywords=3, n_subsections=0, repeats=.FALSE., & - citations=(/Marques2012/)) + n_keywords=3, n_subsections=0, repeats=.TRUE., & + citations=(/Marques2012, Lehtola2018/)) CALL keyword_create(keyword, "_SECTION_PARAMETERS_", & - description="activates the functional", & + description="activates functionals from libxc library", & lone_keyword_l_val=.TRUE., default_l_val=.FALSE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, name="FUNCTIONAL", & - description="names of the functionals, see also "// & - "http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals ."// & + description="name of the functional, see also "// & + "https://gitlab.com/libxc/libxc/wikis/Functionals-list-4.0.4 "// & "The precise list of available functionals depends on "// & - "the version of libxc interfaced (currently 2.2.2).", & + "the version of libxc interfaced (currently 4.0.4)", & usage=usage, type_of_var=char_t, n_var=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, name="SCALE", & - description="scaling factors of the functionals", & - usage="SCALE 1.0 1.0", type_of_var=real_t, & - default_r_vals=(/1.0_dp/), n_var=-1) + description="scaling factors for the functional", & + usage="SCALE 0.8", type_of_var=real_t, & + default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, name="PARAMETERS", & - description="parameters of the functionals", & - type_of_var=real_t, default_r_vals=(/1e20_dp/), n_var=-1) + description="list of external parameters for the functional", & + usage="PARAMETERS 0.3 [0.5 [1.4]]", type_of_var=real_t, & + default_r_vals=(/HUGE(0.0_dp)/), n_var=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE Index: src/xc/xc_derivatives.F =================================================================== --- src/xc/xc_derivatives.F (revision 18252) +++ src/xc/xc_derivatives.F (working copy) @@ -1,16 +1,18 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** MODULE xc_derivatives - USE input_section_types, ONLY: section_vals_get_subs_vals2,& + USE input_section_types, ONLY: section_vals_duplicate,& + section_vals_get,& + section_vals_get_subs_vals2,& + section_vals_release,& section_vals_type,& section_vals_val_get - USE kinds, ONLY: default_string_length,& - dp + USE kinds, ONLY: dp USE xc_b97, ONLY: b97_lda_eval,& b97_lda_info,& b97_lsd_eval,& @@ -139,17 +141,15 @@ !> \param needs the flags corresponding to the inputs needed by this !> functional are set to true (the flags not needed aren't touched) !> \param max_deriv the maximal derivative available -!> \param ifunc_name ... !> \author fawzi ! ************************************************************************************************** SUBROUTINE xc_functional_get_info(functional, lsd, reference, shortform, & - needs, max_deriv, ifunc_name) + needs, max_deriv) TYPE(section_vals_type), POINTER :: functional LOGICAL, INTENT(in) :: lsd CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs INTEGER, INTENT(out), OPTIONAL :: max_deriv - INTEGER, INTENT(in), OPTIONAL :: ifunc_name CHARACTER(len=*), PARAMETER :: routineN = 'xc_functional_get_info', & routineP = moduleN//':'//routineN @@ -229,11 +229,9 @@ ENDIF CASE ("LIBXC", "KE_LIBXC") IF (lsd) THEN - CALL libxc_lsd_info(functional, reference, shortform, needs, max_deriv, & - ifunc_name) + CALL libxc_lsd_info(functional, reference, shortform, needs, max_deriv) ELSE - CALL libxc_lda_info(functional, reference, shortform, needs, max_deriv, & - ifunc_name) + CALL libxc_lda_info(functional, reference, shortform, needs, max_deriv) ENDIF CASE ("CS1") IF (lsd) THEN @@ -340,13 +338,11 @@ !> the code all the derivatives might be calculated, you should ignore !> them when adding derivatives of various functionals they might contain !> the derivative of just one functional) -!> \param ifunc_name ... !> \par History !> 11.2003 created [fawzi] !> \author fawzi ! ************************************************************************************************** - SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, & - deriv_order, ifunc_name) + SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order) TYPE(section_vals_type), POINTER :: functional LOGICAL, INTENT(in) :: lsd @@ -353,7 +349,6 @@ TYPE(xc_rho_set_type), POINTER :: rho_set TYPE(xc_derivative_set_type), POINTER :: deriv_set INTEGER, INTENT(IN) :: deriv_order - INTEGER, INTENT(in), OPTIONAL :: ifunc_name CHARACTER(len=*), PARAMETER :: routineN = 'xc_functional_eval', & routineP = moduleN//':'//routineN @@ -435,9 +430,9 @@ ENDIF CASE ("LIBXC", "KE_LIBXC") IF (lsd) THEN - CALL libxc_lsd_eval(rho_set, deriv_set, deriv_order, functional, ifunc_name) + CALL libxc_lsd_eval(rho_set, deriv_set, deriv_order, functional) ELSE - CALL libxc_lda_eval(rho_set, deriv_set, deriv_order, functional, ifunc_name) + CALL libxc_lda_eval(rho_set, deriv_set, deriv_order, functional) ENDIF CASE ("CS1") IF (lsd) THEN @@ -582,10 +577,8 @@ CHARACTER(len=*), PARAMETER :: routineN = 'xc_functionals_eval', & routineP = moduleN//':'//routineN - CHARACTER(len=default_string_length), & - DIMENSION(:), POINTER :: func_name - INTEGER :: ifun, ifunc_name - TYPE(section_vals_type), POINTER :: xc_fun + INTEGER :: i_rep, ifun, n_rep + TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun CPASSERT(ASSOCIATED(functionals)) ifun = 0 @@ -593,21 +586,26 @@ ifun = ifun+1 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun) IF (.NOT. ASSOCIATED(xc_fun)) EXIT - CALL xc_functional_eval(xc_fun, & - lsd=lsd, & - rho_set=rho_set, & - deriv_set=deriv_set, & - deriv_order=deriv_order, & - ifunc_name=1) - IF (TRIM(xc_fun%section%name) == "LIBXC") THEN - CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name) - DO ifunc_name = 2, SIZE(func_name) - CALL xc_functional_eval(xc_fun, & + IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN + CALL xc_functional_eval(xc_fun, & + lsd=lsd, & + rho_set=rho_set, & + deriv_set=deriv_set, & + deriv_order=deriv_order) + ELSE + ! LIBXC is the only repeatable functional section - for each we need + ! NOT the single values, but the whole section_vals_type independently + CALL section_vals_get(xc_fun, n_repetition=n_rep) + DO i_rep = 1, n_rep + NULLIFY (libxc_fun) + CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep) + IF (.NOT. ASSOCIATED(libxc_fun)) EXIT + CALL xc_functional_eval(libxc_fun, & lsd=lsd, & rho_set=rho_set, & deriv_set=deriv_set, & - deriv_order=deriv_order, & - ifunc_name=ifunc_name) + deriv_order=deriv_order) + CALL section_vals_release(libxc_fun) END DO END IF END DO @@ -634,10 +632,9 @@ CHARACTER(len=*), PARAMETER :: routineN = 'xc_functionals_get_needs', & routineP = moduleN//':'//routineN - CHARACTER(len=80), DIMENSION(:), POINTER :: func_name - INTEGER :: ifun, ifunc_name + INTEGER :: i_rep, ifun, n_rep LOGICAL :: my_add_basic_components - TYPE(section_vals_type), POINTER :: xc_fun + TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun my_add_basic_components = .FALSE. IF (PRESENT(add_basic_components)) my_add_basic_components = add_basic_components @@ -644,19 +641,28 @@ CPASSERT(ASSOCIATED(functionals)) CALL xc_rho_cflags_setall(needs, .FALSE.) + ifun = 0 DO ifun = ifun+1 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun) IF (.NOT. ASSOCIATED(xc_fun)) EXIT - CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs, ifunc_name=1) - IF (TRIM(xc_fun%section%name) == "LIBXC") THEN - CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name) - DO ifunc_name = 2, SIZE(func_name) - CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs, ifunc_name=ifunc_name) + IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN + CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs) + ELSE + ! LIBXC is the only repeatable functional section - for each we need + ! NOT the single values, but the whole section_vals_type independently + CALL section_vals_get(xc_fun, n_repetition=n_rep) + DO i_rep = 1, n_rep + NULLIFY (libxc_fun) + CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep) + IF (.NOT. ASSOCIATED(libxc_fun)) EXIT + CALL xc_functional_get_info(libxc_fun, lsd=lsd, needs=needs) + CALL section_vals_release(libxc_fun) END DO END IF END DO + IF (my_add_basic_components) THEN IF (lsd) THEN needs%rho_spin = .TRUE. Index: src/xc/xc_libxc.F =================================================================== --- src/xc/xc_libxc.F (revision 18252) +++ src/xc/xc_libxc.F (working copy) @@ -1,6 +1,6 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** @@ -9,17 +9,6 @@ !> LibXC: !> (Marques, Oliveira, Burnus, CPC 183, 2272 (2012)). !> -!> For subsequent versions of libxc, the following should be updated if -!> necessary: -!> 1) The list of functionals for which it is possible to provide input -!> parameters (in 'xc_libxc_wrap_functional_set_params'). For more -!> information on the parameters, see subroutines xc_f90_xxx_set_par -!> in libxc.f90 of the libxc package or xc_f90_lib_m.F. -!> only checked for functionals up to 2.0.1 -!> 2) Reactivate the functionals which are working correctly -!> (in 'xc_libxc_wrap_functional_buggy'). -!> only checked for functionals up to 3.x.x -!> !> WARNING: In the subroutine libxc_lsd_calc, it could be that the !> ordering for the 1st index of v2lapltau, v2rholapl, v2rhotau, !> v2sigmalapl and v2sigmatau is not correct. For the moment it does not @@ -30,13 +19,12 @@ !> 01.2013 created [F. Tran] !> 07.2014 updates to versions 2.1 [JGH] !> 08.2015 refactoring [A. Gloess (agloess)] +!> 01.2018 refactoring [A. Gloess (agloess)] !> \author F. Tran ! ************************************************************************************************** MODULE xc_libxc -#if defined(__LIBXC2) || defined(__LIBXC3) -#define __LIBXC -#endif - USE bibliography, ONLY: Marques2012,& + USE bibliography, ONLY: Lehtola2018,& + Marques2012,& cite_reference USE input_section_types, ONLY: section_vals_type,& @@ -51,27 +39,29 @@ USE xc_rho_set_types, ONLY: xc_rho_set_get,& xc_rho_set_type #if defined (__LIBXC) - USE xc_libxc_wrap, ONLY: xc_f90_pointer_t,& - xc_f90_func_init,& - xc_f90_func_end,& - xc_f90_info_family,& - xc_f90_info_kind,& - xc_f90_info_name,& - xc_f90_gga_exc,& - xc_f90_gga_exc_vxc,& - xc_f90_gga_fxc,& - xc_f90_gga_vxc,& - xc_f90_lda,& - xc_f90_lda_exc,& - xc_f90_lda_exc_vxc,& - xc_f90_lda_fxc,& - xc_f90_lda_kxc,& - xc_f90_lda_vxc,& - xc_f90_mgga,& - xc_f90_mgga_exc,& - xc_f90_mgga_exc_vxc,& - xc_f90_mgga_fxc,& - xc_f90_mgga_vxc,& + USE xc_libxc_wrap, ONLY: xc_f03_func_t,& + xc_f03_func_init,& + xc_f03_func_end,& + xc_f03_func_info_t,& + xc_f03_func_get_info,& + xc_f03_func_info_get_family,& + xc_f03_func_info_get_kind,& + xc_f03_func_info_get_name,& + xc_f03_gga_exc,& + xc_f03_gga_exc_vxc,& + xc_f03_gga_fxc,& + xc_f03_gga_vxc,& + xc_f03_lda,& + xc_f03_lda_exc,& + xc_f03_lda_exc_vxc,& + xc_f03_lda_fxc,& + xc_f03_lda_kxc,& + xc_f03_lda_vxc,& + xc_f03_mgga,& + xc_f03_mgga_exc,& + xc_f03_mgga_exc_vxc,& + xc_f03_mgga_fxc,& + xc_f03_mgga_vxc,& XC_POLARIZED,& XC_UNPOLARIZED,& XC_FAMILY_LDA,& @@ -86,8 +76,7 @@ xc_libxc_wrap_version,& xc_libxc_wrap_functional_get_number,& xc_libxc_wrap_needs_laplace,& - xc_libxc_wrap_functional_set_params,& - xc_libxc_wrap_functional_buggy + xc_libxc_wrap_functional_set_params #endif #include "../base/base_uses.f90" @@ -110,65 +99,59 @@ !> \param needs the components needed by this functional are set to !> true (does not set the unneeded components to false) !> \param max_deriv maximum implemented derivative of the xc functional -!> \param ifunc_name the index of the functional as given in the input file !> \author F. Tran ! ************************************************************************************************** - SUBROUTINE libxc_lda_info(libxc_params, reference, shortform, needs, max_deriv, ifunc_name) + SUBROUTINE libxc_lda_info(libxc_params, reference, shortform, needs, max_deriv) TYPE(section_vals_type), POINTER :: libxc_params CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform TYPE(xc_rho_cflags_type), & - INTENT(inout), OPTIONAL :: needs + INTENT(inout), OPTIONAL :: needs INTEGER, INTENT(out), OPTIONAL :: max_deriv - INTEGER, INTENT(in) :: ifunc_name CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lda_info', & routineP = moduleN//':'//routineN #if defined (__LIBXC) - CHARACTER(LEN=120) :: s1, s2 - CHARACTER(LEN=default_string_length), & - DIMENSION(:), POINTER :: func_name + CHARACTER(LEN=128) :: s1, s2 + CHARACTER(LEN=default_string_length) :: func_name INTEGER :: func_id - REAL(KIND=dp) :: sc - REAL(KIND=dp), DIMENSION(:), POINTER :: scale - TYPE(xc_f90_pointer_t) :: xc_func, xc_info + REAL(KIND=dp) :: func_scale + TYPE(xc_f03_func_t) :: xc_func + TYPE(xc_f03_func_info_t) :: xc_info - CALL section_vals_val_get(libxc_params, "functional", c_vals=func_name) - CALL section_vals_val_get(libxc_params, "scale", r_vals=scale) + CALL section_vals_val_get(libxc_params, "functional", c_val=func_name) + CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale) CALL cite_reference(Marques2012) + CALL cite_reference(Lehtola2018) - IF ((SIZE(scale) == 1) .AND. (ABS(SCALE(1)-1.0_dp) < 1.0e-10_dp)) THEN - sc = 1.0_dp - ELSE - sc = SCALE(ifunc_name) - ENDIF + IF (ABS(func_scale-1.0_dp) < 1.0e-10_dp) func_scale = 1.0_dp - func_id = xc_libxc_wrap_functional_get_number(func_name(ifunc_name)) - CALL xc_libxc_wrap_functional_buggy(func_id) + func_id = xc_libxc_wrap_functional_get_number(func_name) !$OMP CRITICAL(libxc_init) - CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_UNPOLARIZED) + CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED) + xc_info = xc_f03_func_get_info(xc_func) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER - CALL xc_f90_info_name(xc_info, s1) - SELECT CASE (xc_f90_info_kind (xc_info)) + s1 = xc_f03_func_info_get_name(xc_info) + SELECT CASE (xc_f03_func_info_get_kind (xc_info)) CASE (XC_EXCHANGE); WRITE (s2, '(a)') "exchange" CASE (XC_CORRELATION); WRITE (s2, '(a)') "correlation" CASE (XC_EXCHANGE_CORRELATION); WRITE (s2, '(a)') "exchange-correlation" CASE (XC_KINETIC); WRITE (s2, '(a)') "kinetic" CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_KIND is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_KIND is currently not supported.") END SELECT IF (PRESENT(shortform)) THEN shortform = TRIM(s1)//' ('//TRIM(s2)//')' END IF IF (PRESENT(reference)) THEN - CALL xc_libxc_wrap_info_refs(xc_info, XC_UNPOLARIZED, sc, reference) + CALL xc_libxc_wrap_info_refs(xc_info, XC_UNPOLARIZED, func_scale, reference) END IF IF (PRESENT(needs)) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) needs%rho = .TRUE. CASE (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA) @@ -180,11 +163,11 @@ needs%tau = .TRUE. needs%laplace_rho = xc_libxc_wrap_needs_laplace(func_id) CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (PRESENT(max_deriv)) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) max_deriv = 3 CASE (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA) @@ -192,12 +175,17 @@ CASE (XC_FAMILY_MGGA) max_deriv = 1 CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF - CALL xc_f90_func_end(xc_func) + CALL xc_f03_func_end(xc_func) #else + MARK_USED(libxc_params) + MARK_USED(reference) + MARK_USED(shortform) + MARK_USED(needs) + MARK_USED(max_deriv) CPABORT("In order to use libxc you need to download and install it") #endif @@ -211,65 +199,59 @@ !> \param needs the components needed by this functional are set to !> true (does not set the unneeded components to false) !> \param max_deriv maximum implemented derivative of the xc functional -!> \param ifunc_name the index of the functional as given in the input file !> \author F. Tran ! ************************************************************************************************** - SUBROUTINE libxc_lsd_info(libxc_params, reference, shortform, needs, max_deriv, ifunc_name) + SUBROUTINE libxc_lsd_info(libxc_params, reference, shortform, needs, max_deriv) TYPE(section_vals_type), POINTER :: libxc_params CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform TYPE(xc_rho_cflags_type), & - INTENT(inout), OPTIONAL :: needs + INTENT(inout), OPTIONAL :: needs INTEGER, INTENT(out), OPTIONAL :: max_deriv - INTEGER, INTENT(in) :: ifunc_name CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lsd_info', & routineP = moduleN//':'//routineN #if defined (__LIBXC) - CHARACTER(LEN=120) :: s1, s2 - CHARACTER(LEN=default_string_length), & - DIMENSION(:), POINTER :: func_name + CHARACTER(LEN=128) :: s1, s2 + CHARACTER(LEN=default_string_length) :: func_name INTEGER :: func_id - REAL(KIND=dp) :: sc - REAL(KIND=dp), DIMENSION(:), POINTER :: scale - TYPE(xc_f90_pointer_t) :: xc_func, xc_info + REAL(KIND=dp) :: func_scale + TYPE(xc_f03_func_t) :: xc_func + TYPE(xc_f03_func_info_t) :: xc_info - CALL section_vals_val_get(libxc_params, "functional", c_vals=func_name) - CALL section_vals_val_get(libxc_params, "scale", r_vals=scale) + CALL section_vals_val_get(libxc_params, "functional", c_val=func_name) + CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale) CALL cite_reference(Marques2012) + CALL cite_reference(Lehtola2018) - IF ((SIZE(scale) == 1) .AND. (ABS(SCALE(1)-1.0_dp) < 1.0e-10_dp)) THEN - sc = 1.0_dp - ELSE - sc = SCALE(ifunc_name) - ENDIF + IF (ABS(func_scale-1.0_dp) < 1.0e-10_dp) func_scale = 1.0_dp - func_id = xc_libxc_wrap_functional_get_number(func_name(ifunc_name)) - CALL xc_libxc_wrap_functional_buggy(func_id) + func_id = xc_libxc_wrap_functional_get_number(func_name) !$OMP CRITICAL(libxc_init) - CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_POLARIZED) + CALL xc_f03_func_init(xc_func, func_id, XC_POLARIZED) + xc_info = xc_f03_func_get_info(xc_func) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER - CALL xc_f90_info_name(xc_info, s1) - SELECT CASE (xc_f90_info_kind (xc_info)) + s1 = xc_f03_func_info_get_name(xc_info) + SELECT CASE (xc_f03_func_info_get_kind (xc_info)) CASE (XC_EXCHANGE); WRITE (s2, '(a)') "exchange" CASE (XC_CORRELATION); WRITE (s2, '(a)') "correlation" CASE (XC_EXCHANGE_CORRELATION); WRITE (s2, '(a)') "exchange-correlation" CASE (XC_KINETIC); WRITE (s2, '(a)') "kinetic" CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_KIND is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_KIND is currently not supported.") END SELECT IF (PRESENT(shortform)) THEN shortform = TRIM(s1)//' ('//TRIM(s2)//')' END IF IF (PRESENT(reference)) THEN - CALL xc_libxc_wrap_info_refs(xc_info, XC_POLARIZED, sc, reference) + CALL xc_libxc_wrap_info_refs(xc_info, XC_POLARIZED, func_scale, reference) END IF IF (PRESENT(needs)) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) needs%rho_spin = .TRUE. CASE (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA) @@ -283,11 +265,11 @@ needs%tau_spin = .TRUE. needs%laplace_rho_spin = xc_libxc_wrap_needs_laplace(func_id) CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (PRESENT(max_deriv)) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) max_deriv = 3 CASE (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA) @@ -295,12 +277,17 @@ CASE (XC_FAMILY_MGGA) max_deriv = 1 CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF - CALL xc_f90_func_end(xc_func) + CALL xc_f03_func_end(xc_func) #else + MARK_USED(libxc_params) + MARK_USED(reference) + MARK_USED(shortform) + MARK_USED(needs) + MARK_USED(max_deriv) CPABORT("In order to use libxc you need to download and install it") #endif @@ -335,28 +322,25 @@ !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param libxc_params input parameter (functional name, scaling and parameters) -!> \param ifunc_name the index of the functional as given in the input file !> \author F. Tran ! ************************************************************************************************** - SUBROUTINE libxc_lda_eval(rho_set, deriv_set, grad_deriv, libxc_params, ifunc_name) + SUBROUTINE libxc_lda_eval(rho_set, deriv_set, grad_deriv, libxc_params) TYPE(xc_rho_set_type), POINTER :: rho_set TYPE(xc_derivative_set_type), POINTER :: deriv_set INTEGER, INTENT(in) :: grad_deriv TYPE(section_vals_type), POINTER :: libxc_params - INTEGER, INTENT(in) :: ifunc_name CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lda_eval', & routineP = moduleN//':'//routineN #if defined (__LIBXC) - CHARACTER(LEN=default_string_length), & - DIMENSION(:), POINTER :: func_name + CHARACTER(LEN=default_string_length) :: func_name INTEGER :: func_id, handle, npoints INTEGER, DIMENSION(:, :), POINTER :: bo LOGICAL :: has_laplace - REAL(KIND=dp) :: epsilon_rho, epsilon_tau, sc - REAL(KIND=dp), DIMENSION(:), POINTER :: params, scale + REAL(KIND=dp) :: epsilon_rho, epsilon_tau, func_scale + REAL(KIND=dp), DIMENSION(:), POINTER :: params REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_laplace_rho, & e_laplace_rho_laplace_rho, e_laplace_rho_tau, e_ndrho, & e_ndrho_laplace_rho, e_ndrho_ndrho, e_ndrho_rho, e_ndrho_tau, e_rho, & @@ -363,7 +347,8 @@ e_rho_laplace_rho, e_rho_rho, e_rho_rho_rho, e_rho_tau, e_tau, & e_tau_tau, laplace_rho, norm_drho, rho, tau TYPE(xc_derivative_type), POINTER :: deriv - TYPE(xc_f90_pointer_t) :: xc_func, xc_info + TYPE(xc_f03_func_t) :: xc_func + TYPE(xc_f03_func_info_t) :: xc_info CALL timeset(routineN, handle) @@ -376,20 +361,16 @@ CPASSERT(ASSOCIATED(deriv_set)) CPASSERT(deriv_set%ref_count > 0) - CALL section_vals_val_get(libxc_params, "functional", c_vals=func_name) - CALL section_vals_val_get(libxc_params, "scale", r_vals=scale) + CALL section_vals_val_get(libxc_params, "functional", c_val=func_name) + CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale) CALL section_vals_val_get(libxc_params, "parameters", r_vals=params) - IF ((SIZE(scale) == 1) .AND. (ABS(SCALE(1)-1.0_dp) < 1.0e-10_dp)) THEN - sc = 1.0_dp - ELSE - sc = SCALE(ifunc_name) - ENDIF + IF (ABS(func_scale-1.0_dp) < 1.0e-10_dp) func_scale = 1.0_dp - func_id = xc_libxc_wrap_functional_get_number(func_name(ifunc_name)) - CALL xc_libxc_wrap_functional_buggy(func_id, grad_deriv=grad_deriv) + func_id = xc_libxc_wrap_functional_get_number(func_name) !$OMP CRITICAL(libxc_init) - CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_UNPOLARIZED) + CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED) + xc_info = xc_f03_func_get_info(xc_func) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER @@ -434,7 +415,7 @@ CALL xc_derivative_get(deriv, deriv_data=e_0) END IF IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) deriv => xc_dset_get_derivative(deriv_set, "(rho)", & allocate_deriv=.TRUE.) @@ -462,11 +443,11 @@ CALL xc_derivative_get(deriv, deriv_data=e_laplace_rho) END IF CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (grad_deriv >= 2 .OR. grad_deriv == -2) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) deriv => xc_dset_get_derivative(deriv_set, "(rho)(rho)", & allocate_deriv=.TRUE.) @@ -518,11 +499,11 @@ ! CALL xc_derivative_get(deriv,deriv_data=e_laplace_rho_tau) ! END IF CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (grad_deriv >= 3 .OR. grad_deriv == -3) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) deriv => xc_dset_get_derivative(deriv_set, "(rho)(rho)(rho)", & allocate_deriv=.TRUE.) @@ -530,7 +511,7 @@ CASE (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA, XC_FAMILY_MGGA) CPABORT("derivatives larger than 2 not implemented") CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (grad_deriv >= 4 .OR. grad_deriv <= -4) THEN @@ -544,7 +525,7 @@ !$OMP SHARED(e_laplace_rho_tau,e_tau_tau,e_rho_rho_rho),& !$OMP SHARED(grad_deriv,npoints),& !$OMP SHARED(epsilon_rho,epsilon_tau),& -!$OMP SHARED(func_name,ifunc_name,sc,params) +!$OMP SHARED(func_name,func_scale,params) CALL libxc_lda_calc(rho=rho, norm_drho=norm_drho, & laplace_rho=laplace_rho, tau=tau, & @@ -557,17 +538,21 @@ e_rho_rho_rho=e_rho_rho_rho, & grad_deriv=grad_deriv, npoints=npoints, & epsilon_rho=epsilon_rho, & - epsilon_tau=epsilon_tau, func_name=func_name(ifunc_name), & - sc=sc, params=params) + epsilon_tau=epsilon_tau, func_name=func_name, & + sc=func_scale, params=params) !$OMP END PARALLEL NULLIFY (dummy) - CALL xc_f90_func_end(xc_func) + CALL xc_f03_func_end(xc_func) CALL timestop(handle) #else + MARK_USED(rho_set) + MARK_USED(deriv_set) + MARK_USED(grad_deriv) + MARK_USED(libxc_params) CPABORT("In order to use libxc you need to download and install it") #endif END SUBROUTINE libxc_lda_eval @@ -581,28 +566,25 @@ !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param libxc_params input parameter (functional name, scaling and parameters) -!> \param ifunc_name the index of the functional as given in the input file !> \author F. Tran ! ************************************************************************************************** - SUBROUTINE libxc_lsd_eval(rho_set, deriv_set, grad_deriv, libxc_params, ifunc_name) + SUBROUTINE libxc_lsd_eval(rho_set, deriv_set, grad_deriv, libxc_params) TYPE(xc_rho_set_type), POINTER :: rho_set TYPE(xc_derivative_set_type), POINTER :: deriv_set INTEGER, INTENT(in) :: grad_deriv TYPE(section_vals_type), POINTER :: libxc_params - INTEGER, INTENT(in) :: ifunc_name CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lsd_eval', & routineP = moduleN//':'//routineN #if defined (__LIBXC) - CHARACTER(LEN=default_string_length), & - DIMENSION(:), POINTER :: func_name + CHARACTER(LEN=default_string_length) :: func_name INTEGER :: func_id, handle, npoints INTEGER, DIMENSION(:, :), POINTER :: bo LOGICAL :: has_laplace - REAL(KIND=dp) :: epsilon_rho, epsilon_tau, sc - REAL(KIND=dp), DIMENSION(:), POINTER :: params, scale + REAL(KIND=dp) :: epsilon_rho, epsilon_tau, func_scale + REAL(KIND=dp), DIMENSION(:), POINTER :: params REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_laplace_rhoa, & e_laplace_rhoa_laplace_rhoa, e_laplace_rhoa_laplace_rhob, & e_laplace_rhoa_tau_a, e_laplace_rhoa_tau_b, e_laplace_rhob, & @@ -623,7 +605,8 @@ e_tau_a_tau_b, e_tau_b, e_tau_b_tau_b, laplace_rhoa, laplace_rhob, & norm_drho, norm_drhoa, norm_drhob, rhoa, rhob, tau_a, tau_b TYPE(xc_derivative_type), POINTER :: deriv - TYPE(xc_f90_pointer_t) :: xc_func, xc_info + TYPE(xc_f03_func_t) :: xc_func + TYPE(xc_f03_func_info_t) :: xc_info CALL timeset(routineN, handle) @@ -637,20 +620,16 @@ CPASSERT(ASSOCIATED(deriv_set)) CPASSERT(deriv_set%ref_count > 0) - CALL section_vals_val_get(libxc_params, "functional", c_vals=func_name) - CALL section_vals_val_get(libxc_params, "scale", r_vals=scale) + CALL section_vals_val_get(libxc_params, "functional", c_val=func_name) + CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale) CALL section_vals_val_get(libxc_params, "parameters", r_vals=params) - IF ((SIZE(scale) == 1) .AND. (ABS(SCALE(1)-1.0_dp) < 1.0e-10_dp)) THEN - sc = 1.0_dp - ELSE - sc = SCALE(ifunc_name) - ENDIF + IF (ABS(func_scale-1.0_dp) < 1.0e-10_dp) func_scale = 1.0_dp - func_id = xc_libxc_wrap_functional_get_number(func_name(ifunc_name)) - CALL xc_libxc_wrap_functional_buggy(func_id, grad_deriv=grad_deriv) + func_id = xc_libxc_wrap_functional_get_number(func_name) !$OMP CRITICAL(libxc_init) - CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_POLARIZED) + CALL xc_f03_func_init(xc_func, func_id, XC_POLARIZED) + xc_info = xc_f03_func_get_info(xc_func) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER @@ -744,7 +723,7 @@ CALL xc_derivative_get(deriv, deriv_data=e_0) END IF IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) deriv => xc_dset_get_derivative(deriv_set, "(rhoa)", & allocate_deriv=.TRUE.) @@ -799,11 +778,11 @@ CALL xc_derivative_get(deriv, deriv_data=e_laplace_rhob) END IF CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (grad_deriv >= 2 .OR. grad_deriv == -2) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) deriv => xc_dset_get_derivative(deriv_set, "(rhoa)(rhoa)", & allocate_deriv=.TRUE.) @@ -1002,11 +981,11 @@ ! CALL xc_derivative_get(deriv,deriv_data=e_laplace_rhob_tau_b) ! END IF CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (grad_deriv >= 3 .OR. grad_deriv == -3) THEN - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) deriv => xc_dset_get_derivative(deriv_set, "(rhoa)(rhoa)(rhoa)", & allocate_deriv=.TRUE.) @@ -1023,7 +1002,7 @@ CASE (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA, XC_FAMILY_MGGA) CPABORT("derivatives larger than 2 not implemented") CASE default - CPABORT(TRIM(func_name(ifunc_name))//": this XC_FAMILY is currently not supported.") + CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT END IF IF (grad_deriv >= 4 .OR. grad_deriv <= -4) THEN @@ -1052,7 +1031,7 @@ !$OMP SHARED(e_rhoa_rhoa_rhoa,e_rhoa_rhoa_rhob,e_rhoa_rhob_rhob,e_rhob_rhob_rhob),& !$OMP SHARED(grad_deriv,npoints),& !$OMP SHARED(epsilon_rho,epsilon_tau),& -!$OMP SHARED(func_name,ifunc_name,sc,params) +!$OMP SHARED(func_name,func_scale,params) CALL libxc_lsd_calc(rhoa=rhoa, rhob=rhob, norm_drho=norm_drho, & norm_drhoa=norm_drhoa, norm_drhob=norm_drhob, laplace_rhoa=laplace_rhoa, & @@ -1098,17 +1077,21 @@ e_rhob_rhob_rhob=e_rhob_rhob_rhob, & grad_deriv=grad_deriv, npoints=npoints, & epsilon_rho=epsilon_rho, & - epsilon_tau=epsilon_tau, func_name=func_name(ifunc_name), & - sc=sc, params=params) + epsilon_tau=epsilon_tau, func_name=func_name, & + sc=func_scale, params=params) !$OMP END PARALLEL NULLIFY (dummy) - CALL xc_f90_func_end(xc_func) + CALL xc_f03_func_end(xc_func) CALL timestop(handle) #else + MARK_USED(rho_set) + MARK_USED(deriv_set) + MARK_USED(grad_deriv) + MARK_USED(libxc_params) CPABORT("In order to use libxc you need to download and install it") #endif END SUBROUTINE libxc_lsd_eval @@ -1146,6 +1129,7 @@ !> \param params parameters of the functional !> \author F. Tran ! ************************************************************************************************** +#if defined (__LIBXC) SUBROUTINE libxc_lda_calc(rho, norm_drho, laplace_rho, tau, & e_0, e_rho, e_ndrho, e_laplace_rho, e_tau, e_rho_rho, e_ndrho_rho, & e_ndrho_ndrho, e_rho_laplace_rho, e_rho_tau, e_ndrho_laplace_rho, & @@ -1154,43 +1138,44 @@ grad_deriv, npoints, epsilon_rho, & epsilon_tau, func_name, sc, params) - REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: rho, norm_drho, laplace_rho, & - tau - REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_0, e_rho, e_ndrho, & - e_laplace_rho, e_tau, e_rho_rho, e_ndrho_rho, e_ndrho_ndrho, & - e_rho_laplace_rho, e_rho_tau, e_ndrho_laplace_rho, e_ndrho_tau, & - e_laplace_rho_laplace_rho, e_laplace_rho_tau, e_tau_tau, e_rho_rho_rho - INTEGER, INTENT(in) :: grad_deriv, npoints - REAL(KIND=dp), INTENT(in) :: epsilon_rho, epsilon_tau - CHARACTER(LEN=80), INTENT(IN) :: func_name - REAL(KIND=dp), INTENT(in) :: sc - REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: params + REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: rho, norm_drho, laplace_rho, tau + REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_laplace_rho, e_tau, & + e_rho_rho, e_ndrho_rho, e_ndrho_ndrho, e_rho_laplace_rho, e_rho_tau, e_ndrho_laplace_rho, & + e_ndrho_tau, e_laplace_rho_laplace_rho, e_laplace_rho_tau, e_tau_tau, e_rho_rho_rho + INTEGER, INTENT(in) :: grad_deriv, npoints + REAL(KIND=dp), INTENT(in) :: epsilon_rho, epsilon_tau + CHARACTER(LEN=default_string_length), INTENT(IN) :: func_name + REAL(KIND=dp), INTENT(in) :: sc + REAL(KIND=dp), DIMENSION(:), INTENT(IN), POINTER :: params - CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lda_calc', & - routineP = moduleN//':'//routineN + CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lda_calc', routineP = moduleN//':'//routineN -#if defined (__LIBXC) - INTEGER :: func_id, ii - LOGICAL :: no_exc - REAL(KIND=dp) :: exc, my_tau, v2lapl2, v2lapltau, v2rho2, v2rholapl, & - v2rhosigma, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, v2tau2, & - v3rho3, vlapl, vrho, vsigma, vtau - TYPE(xc_f90_pointer_t) :: xc_func, xc_info + INTEGER :: func_id, ii + LOGICAL :: no_exc + REAL(KIND=dp), DIMENSION(1) :: exc, my_tau, sigma, v2lapl2, v2lapltau, v2rho2, v2rholapl, & + v2rhosigma, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, v2tau2, v3rho3, vlapl, vrho, & + vsigma, vtau + TYPE(xc_f03_func_info_t) :: xc_info + TYPE(xc_f03_func_t) :: xc_func + ! init vlapl (prevent libxc-4.0.x bug) + vlapl = 0.0_dp + func_id = xc_libxc_wrap_functional_get_number(func_name) !$OMP CRITICAL(libxc_init) - CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_UNPOLARIZED) - CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, func_id, params, no_exc) + CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED) + xc_info = xc_f03_func_get_info(xc_func) + CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, params, no_exc) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) IF (grad_deriv == 0) THEN !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_lda_exc(xc_func, 1, rho(ii), exc) - e_0(ii) = e_0(ii)+sc*exc*rho(ii) + CALL xc_f03_lda_exc(xc_func, 1, rho(ii), exc) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) END IF END DO !$OMP END DO @@ -1198,8 +1183,8 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_lda_vxc(xc_func, 1, rho(ii), vrho) - e_rho(ii) = e_rho(ii)+sc*vrho + CALL xc_f03_lda_vxc(xc_func, 1, rho(ii), vrho) + e_rho(ii) = e_rho(ii)+sc*vrho(1) END IF END DO !$OMP END DO @@ -1207,9 +1192,9 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_lda_exc_vxc(xc_func, 1, rho(ii), exc, vrho) - e_0(ii) = e_0(ii)+sc*exc*rho(ii) - e_rho(ii) = e_rho(ii)+sc*vrho + CALL xc_f03_lda_exc_vxc(xc_func, 1, rho(ii), exc, vrho) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) + e_rho(ii) = e_rho(ii)+sc*vrho(1) END IF END DO !$OMP END DO @@ -1217,8 +1202,8 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_lda_fxc(xc_func, 1, rho(ii), v2rho2) - e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2 + CALL xc_f03_lda_fxc(xc_func, 1, rho(ii), v2rho2) + e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2(1) END IF END DO !$OMP END DO @@ -1226,11 +1211,11 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_lda_exc_vxc(xc_func, 1, rho(ii), exc, vrho) - CALL xc_f90_lda_fxc(xc_func, 1, rho(ii), v2rho2) - e_0(ii) = e_0(ii)+sc*exc*rho(ii) - e_rho(ii) = e_rho(ii)+sc*vrho - e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2 + CALL xc_f03_lda_exc_vxc(xc_func, 1, rho(ii), exc, vrho) + CALL xc_f03_lda_fxc(xc_func, 1, rho(ii), v2rho2) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2(1) END IF END DO !$OMP END DO @@ -1238,8 +1223,8 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_lda_kxc(xc_func, 1, rho(ii), v3rho3) - e_rho_rho_rho(ii) = e_rho_rho_rho(ii)+sc*v3rho3 + CALL xc_f03_lda_kxc(xc_func, 1, rho(ii), v3rho3) + e_rho_rho_rho(ii) = e_rho_rho_rho(ii)+sc*v3rho3(1) END IF END DO !$OMP END DO @@ -1247,11 +1232,11 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_lda(xc_func, 1, rho(ii), exc, vrho, v2rho2, v3rho3) - e_0(ii) = e_0(ii)+sc*exc*rho(ii) - e_rho(ii) = e_rho(ii)+sc*vrho - e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2 - e_rho_rho_rho(ii) = e_rho_rho_rho(ii)+sc*v3rho3 + CALL xc_f03_lda(xc_func, 1, rho(ii), exc, vrho, v2rho2, v3rho3) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2(1) + e_rho_rho_rho(ii) = e_rho_rho_rho(ii)+sc*v3rho3(1) END IF END DO !$OMP END DO @@ -1261,8 +1246,9 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_gga_exc(xc_func, 1, rho(ii), norm_drho(ii)**2, exc) - e_0(ii) = e_0(ii)+sc*exc*rho(ii) + sigma = norm_drho(ii)**2 + CALL xc_f03_gga_exc(xc_func, 1, rho(ii), sigma, exc) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) END IF END DO !$OMP END DO @@ -1270,9 +1256,10 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN - CALL xc_f90_gga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, vrho, vsigma) - e_rho(ii) = e_rho(ii)+sc*vrho - e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma*norm_drho(ii) + sigma = norm_drho(ii)**2 + CALL xc_f03_gga_vxc(xc_func, 1, rho(ii), sigma, vrho, vsigma) + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma(1)*norm_drho(ii) END IF END DO !$OMP END DO @@ -1280,16 +1267,17 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN + sigma = norm_drho(ii)**2 IF (no_exc) THEN - CALL xc_f90_gga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, vrho, vsigma) + CALL xc_f03_gga_vxc(xc_func, 1, rho(ii), sigma, vrho, vsigma) exc = 0.0_dp ELSE - CALL xc_f90_gga_exc_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_gga_exc_vxc(xc_func, 1, rho(ii), sigma, & exc, vrho, vsigma) END IF - e_0(ii) = e_0(ii)+sc*exc*rho(ii) - e_rho(ii) = e_rho(ii)+sc*vrho - e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma*norm_drho(ii) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma(1)*norm_drho(ii) END IF END DO !$OMP END DO @@ -1297,20 +1285,21 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN + sigma = norm_drho(ii)**2 IF (no_exc) THEN - CALL xc_f90_gga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, vrho, vsigma) - CALL xc_f90_gga_fxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_gga_vxc(xc_func, 1, rho(ii), sigma, vrho, vsigma) + CALL xc_f03_gga_fxc(xc_func, 1, rho(ii), sigma, & v2rho2, v2rhosigma, v2sigma2) ELSE - CALL xc_f90_gga_exc_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_gga_exc_vxc(xc_func, 1, rho(ii), sigma, & exc, vrho, vsigma) - CALL xc_f90_gga_fxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_gga_fxc(xc_func, 1, rho(ii), sigma, & v2rho2, v2rhosigma, v2sigma2) END IF - e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2 - e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma*norm_drho(ii) + e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2(1) + e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma(1)*norm_drho(ii) e_ndrho_ndrho(ii) = e_ndrho_ndrho(ii)+ & - sc*2.0_dp*(2.0_dp*norm_drho(ii)**2*v2sigma2+vsigma) + sc*2.0_dp*(2.0_dp*sigma(1)*v2sigma2(1)+vsigma(1)) END IF END DO !$OMP END DO @@ -1318,24 +1307,25 @@ !$OMP DO DO ii = 1, npoints IF (rho(ii) > epsilon_rho) THEN + sigma = norm_drho(ii)**2 IF (no_exc) THEN - CALL xc_f90_gga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, vrho, vsigma) - CALL xc_f90_gga_fxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_gga_vxc(xc_func, 1, rho(ii), sigma, vrho, vsigma) + CALL xc_f03_gga_fxc(xc_func, 1, rho(ii), sigma, & v2rho2, v2rhosigma, v2sigma2) exc = 0.0_dp ELSE - CALL xc_f90_gga_exc_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_gga_exc_vxc(xc_func, 1, rho(ii), sigma, & exc, vrho, vsigma) - CALL xc_f90_gga_fxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_gga_fxc(xc_func, 1, rho(ii), sigma, & v2rho2, v2rhosigma, v2sigma2) END IF - e_0(ii) = e_0(ii)+sc*exc*rho(ii) - e_rho(ii) = e_rho(ii)+sc*vrho - e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma*norm_drho(ii) - e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2 - e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma*norm_drho(ii) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma(1)*norm_drho(ii) + e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2(1) + e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma(1)*norm_drho(ii) e_ndrho_ndrho(ii) = e_ndrho_ndrho(ii)+ & - sc*2.0_dp*(2.0_dp*norm_drho(ii)**2*v2sigma2+vsigma) + sc*2.0_dp*(2.0_dp*sigma(1)*v2sigma2(1)+vsigma(1)) END IF END DO !$OMP END DO @@ -1345,10 +1335,11 @@ !$OMP DO DO ii = 1, npoints IF ((rho(ii) > epsilon_rho) .AND. (tau(ii) > epsilon_tau)) THEN - my_tau = MAX(tau(ii), norm_drho(ii)**2/(8.0_dp*rho(ii))) - CALL xc_f90_mgga_exc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + sigma = norm_drho(ii)**2 + my_tau = MAX(tau(ii), sigma(1)/(8.0_dp*rho(ii))) + CALL xc_f03_mgga_exc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, exc) - e_0(ii) = e_0(ii)+sc*exc*rho(ii) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) END IF END DO !$OMP END DO @@ -1356,13 +1347,14 @@ !$OMP DO DO ii = 1, npoints IF ((rho(ii) > epsilon_rho) .AND. (tau(ii) > epsilon_tau)) THEN - my_tau = MAX(tau(ii), norm_drho(ii)**2/(8.0_dp*rho(ii))) - CALL xc_f90_mgga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + sigma = norm_drho(ii)**2 + my_tau = MAX(tau(ii), sigma(1)/(8.0_dp*rho(ii))) + CALL xc_f03_mgga_vxc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, vrho, vsigma, vlapl, vtau) - e_rho(ii) = e_rho(ii)+sc*vrho - e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma*norm_drho(ii) - e_laplace_rho(ii) = e_laplace_rho(ii)+sc*vlapl - e_tau(ii) = e_tau(ii)+sc*vtau + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma(1)*norm_drho(ii) + e_laplace_rho(ii) = e_laplace_rho(ii)+sc*vlapl(1) + e_tau(ii) = e_tau(ii)+sc*vtau(1) END IF END DO !$OMP END DO @@ -1370,20 +1362,21 @@ !$OMP DO DO ii = 1, npoints IF ((rho(ii) > epsilon_rho) .AND. (tau(ii) > epsilon_tau)) THEN - my_tau = MAX(tau(ii), norm_drho(ii)**2/(8.0_dp*rho(ii))) + sigma = norm_drho(ii)**2 + my_tau = MAX(tau(ii), sigma(1)/(8.0_dp*rho(ii))) IF (no_exc) THEN - CALL xc_f90_mgga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga_vxc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, vrho, vsigma, vlapl, vtau) exc = 0.0_dp ELSE - CALL xc_f90_mgga_exc_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga_exc_vxc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, exc, vrho, vsigma, vlapl, vtau) END IF - e_0(ii) = e_0(ii)+sc*exc*rho(ii) - e_rho(ii) = e_rho(ii)+sc*vrho - e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma*norm_drho(ii) - e_laplace_rho(ii) = e_laplace_rho(ii)+sc*vlapl - e_tau(ii) = e_tau(ii)+sc*vtau + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma(1)*norm_drho(ii) + e_laplace_rho(ii) = e_laplace_rho(ii)+sc*vlapl(1) + e_tau(ii) = e_tau(ii)+sc*vtau(1) END IF END DO !$OMP END DO @@ -1391,32 +1384,33 @@ !$OMP DO DO ii = 1, npoints IF ((rho(ii) > epsilon_rho) .AND. (tau(ii) > epsilon_tau)) THEN - my_tau = MAX(tau(ii), norm_drho(ii)**2/(8.0_dp*rho(ii))) + sigma = norm_drho(ii)**2 + my_tau = MAX(tau(ii), sigma(1)/(8.0_dp*rho(ii))) IF (no_exc) THEN - CALL xc_f90_mgga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga_vxc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, vrho, vsigma, vlapl, vtau) - CALL xc_f90_mgga_fxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga_fxc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, & v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) ELSE - CALL xc_f90_mgga(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, exc, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, & v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) END IF - e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2 - e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma*norm_drho(ii) + e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2(1) + e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma(1)*norm_drho(ii) e_ndrho_ndrho(ii) = e_ndrho_ndrho(ii)+ & - sc*2.0_dp*(2.0_dp*norm_drho(ii)**2*v2sigma2+vsigma) - e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii)+sc*v2rholapl - e_rho_tau(ii) = e_rho_tau(ii)+sc*v2rhotau + sc*2.0_dp*(2.0_dp*sigma(1)*v2sigma2(1)+vsigma(1)) + e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii)+sc*v2rholapl(1) + e_rho_tau(ii) = e_rho_tau(ii)+sc*v2rhotau(1) e_ndrho_laplace_rho(ii) = e_ndrho_laplace_rho(ii)+ & - sc*2.0_dp*v2sigmalapl*norm_drho(ii) - e_ndrho_tau(ii) = e_ndrho_tau(ii)+sc*2.0_dp*v2sigmatau*norm_drho(ii) - e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii)+sc*v2lapl2 - e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii)+sc*v2lapltau - e_tau_tau(ii) = e_tau_tau(ii)+sc*v2tau2 + sc*2.0_dp*v2sigmalapl(1)*norm_drho(ii) + e_ndrho_tau(ii) = e_ndrho_tau(ii)+sc*2.0_dp*v2sigmatau(1)*norm_drho(ii) + e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii)+sc*v2lapl2(1) + e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii)+sc*v2lapltau(1) + e_tau_tau(ii) = e_tau_tau(ii)+sc*v2tau2(1) END IF END DO !$OMP END DO @@ -1424,38 +1418,39 @@ !$OMP DO DO ii = 1, npoints IF ((rho(ii) > epsilon_rho) .AND. (tau(ii) > epsilon_tau)) THEN - my_tau = MAX(tau(ii), norm_drho(ii)**2/(8.0_dp*rho(ii))) + sigma = norm_drho(ii)**2 + my_tau = MAX(tau(ii), sigma(1)/(8.0_dp*rho(ii))) IF (no_exc) THEN - CALL xc_f90_mgga_vxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga_vxc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, vrho, vsigma, vlapl, vtau) - CALL xc_f90_mgga_fxc(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga_fxc(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, & v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) exc = 0.0_dp ELSE - CALL xc_f90_mgga(xc_func, 1, rho(ii), norm_drho(ii)**2, & + CALL xc_f03_mgga(xc_func, 1, rho(ii), sigma, & laplace_rho(ii), my_tau, exc, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, & v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) END IF - e_0(ii) = e_0(ii)+sc*exc*rho(ii) - e_rho(ii) = e_rho(ii)+sc*vrho - e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma*norm_drho(ii) - e_laplace_rho(ii) = e_laplace_rho(ii)+sc*vlapl - e_tau(ii) = e_tau(ii)+sc*vtau - e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2 - e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma*norm_drho(ii) + e_0(ii) = e_0(ii)+sc*exc(1)*rho(ii) + e_rho(ii) = e_rho(ii)+sc*vrho(1) + e_ndrho(ii) = e_ndrho(ii)+sc*2.0_dp*vsigma(1)*norm_drho(ii) + e_laplace_rho(ii) = e_laplace_rho(ii)+sc*vlapl(1) + e_tau(ii) = e_tau(ii)+sc*vtau(1) + e_rho_rho(ii) = e_rho_rho(ii)+sc*v2rho2(1) + e_ndrho_rho(ii) = e_ndrho_rho(ii)+sc*2.0_dp*v2rhosigma(1)*norm_drho(ii) e_ndrho_ndrho(ii) = e_ndrho_ndrho(ii)+ & - sc*2.0_dp*(2.0_dp*norm_drho(ii)**2*v2sigma2+vsigma) - e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii)+sc*v2rholapl - e_rho_tau(ii) = e_rho_tau(ii)+sc*v2rhotau + sc*2.0_dp*(2.0_dp*sigma(1)*v2sigma2(1)+vsigma(1)) + e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii)+sc*v2rholapl(1) + e_rho_tau(ii) = e_rho_tau(ii)+sc*v2rhotau(1) e_ndrho_laplace_rho(ii) = e_ndrho_laplace_rho(ii)+ & - sc*2.0_dp*v2sigmalapl*norm_drho(ii) - e_ndrho_tau(ii) = e_ndrho_tau(ii)+sc*2.0_dp*v2sigmatau*norm_drho(ii) - e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii)+sc*v2lapl2 - e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii)+sc*v2lapltau - e_tau_tau(ii) = e_tau_tau(ii)+sc*v2tau2 + sc*2.0_dp*v2sigmalapl(1)*norm_drho(ii) + e_ndrho_tau(ii) = e_ndrho_tau(ii)+sc*2.0_dp*v2sigmatau(1)*norm_drho(ii) + e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii)+sc*v2lapl2(1) + e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii)+sc*v2lapltau(1) + e_tau_tau(ii) = e_tau_tau(ii)+sc*v2tau2(1) END IF END DO !$OMP END DO @@ -1464,12 +1459,10 @@ CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT - CALL xc_f90_func_end(xc_func) -#else - CPABORT("In order to use libxc you need to download and install it") -#endif + CALL xc_f03_func_end(xc_func) END SUBROUTINE libxc_lda_calc +#endif ! ************************************************************************************************** !> \brief libxc exchange-correlation functionals @@ -1552,6 +1545,7 @@ !> \param params parameters of the functional !> \author F. Tran ! ************************************************************************************************** +#if defined (__LIBXC) SUBROUTINE libxc_lsd_calc(rhoa, rhob, norm_drho, norm_drhoa, & norm_drhob, laplace_rhoa, laplace_rhob, tau_a, tau_b, & e_0, e_rhoa, e_rhob, e_ndrho, e_ndrhoa, e_ndrhob, & @@ -1581,63 +1575,56 @@ grad_deriv, npoints, epsilon_rho, & epsilon_tau, func_name, sc, params) - REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: rhoa, rhob, norm_drho, & - norm_drhoa, norm_drhob, & - laplace_rhoa, laplace_rhob, & - tau_a, tau_b - REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_0, e_rhoa, e_rhob, & - e_ndrho, e_ndrhoa, e_ndrhob, e_laplace_rhoa, e_laplace_rhob, e_tau_a, & - e_tau_b, e_rhoa_rhoa, e_rhoa_rhob, e_rhob_rhob, e_ndrho_rhoa, & - e_ndrho_rhob, e_ndrhoa_rhoa, e_ndrhoa_rhob, e_ndrhob_rhoa, & - e_ndrhob_rhob, e_ndrho_ndrho, e_ndrho_ndrhoa, e_ndrho_ndrhob, & - e_ndrhoa_ndrhoa, e_ndrhoa_ndrhob, e_ndrhob_ndrhob, e_rhoa_laplace_rhoa, & - e_rhoa_laplace_rhob, e_rhob_laplace_rhoa, e_rhob_laplace_rhob, & - e_rhoa_tau_a, e_rhoa_tau_b, e_rhob_tau_a, e_rhob_tau_b, & - e_ndrho_laplace_rhoa, e_ndrho_laplace_rhob, e_ndrhoa_laplace_rhoa - REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_ndrhoa_laplace_rhob, & - e_ndrhob_laplace_rhoa, e_ndrhob_laplace_rhob, e_ndrho_tau_a, & - e_ndrho_tau_b, e_ndrhoa_tau_a, e_ndrhoa_tau_b, e_ndrhob_tau_a, & - e_ndrhob_tau_b, e_laplace_rhoa_laplace_rhoa, & - e_laplace_rhoa_laplace_rhob, e_laplace_rhob_laplace_rhob, & - e_laplace_rhoa_tau_a, e_laplace_rhoa_tau_b, e_laplace_rhob_tau_a, & - e_laplace_rhob_tau_b, e_tau_a_tau_a, e_tau_a_tau_b, e_tau_b_tau_b, & - e_rhoa_rhoa_rhoa, e_rhoa_rhoa_rhob, e_rhoa_rhob_rhob, e_rhob_rhob_rhob - INTEGER, INTENT(in) :: grad_deriv, npoints - REAL(KIND=dp), INTENT(in) :: epsilon_rho, epsilon_tau - CHARACTER(LEN=80), INTENT(IN) :: func_name - REAL(KIND=dp), INTENT(in) :: sc - REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: params + REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: rhoa, rhob, norm_drho, norm_drhoa, & + norm_drhob, laplace_rhoa, & + laplace_rhob, tau_a, tau_b + REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_0, e_rhoa, e_rhob, e_ndrho, e_ndrhoa, & + e_ndrhob, e_laplace_rhoa, e_laplace_rhob, e_tau_a, e_tau_b, e_rhoa_rhoa, e_rhoa_rhob, & + e_rhob_rhob, e_ndrho_rhoa, e_ndrho_rhob, e_ndrhoa_rhoa, e_ndrhoa_rhob, e_ndrhob_rhoa, & + e_ndrhob_rhob, e_ndrho_ndrho, e_ndrho_ndrhoa, e_ndrho_ndrhob, e_ndrhoa_ndrhoa, & + e_ndrhoa_ndrhob, e_ndrhob_ndrhob, e_rhoa_laplace_rhoa, e_rhoa_laplace_rhob, & + e_rhob_laplace_rhoa, e_rhob_laplace_rhob, e_rhoa_tau_a, e_rhoa_tau_b, e_rhob_tau_a, & + e_rhob_tau_b, e_ndrho_laplace_rhoa, e_ndrho_laplace_rhob, e_ndrhoa_laplace_rhoa + REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_ndrhoa_laplace_rhob, e_ndrhob_laplace_rhoa, & + e_ndrhob_laplace_rhob, e_ndrho_tau_a, e_ndrho_tau_b, e_ndrhoa_tau_a, e_ndrhoa_tau_b, & + e_ndrhob_tau_a, e_ndrhob_tau_b, e_laplace_rhoa_laplace_rhoa, e_laplace_rhoa_laplace_rhob, & + e_laplace_rhob_laplace_rhob, e_laplace_rhoa_tau_a, e_laplace_rhoa_tau_b, & + e_laplace_rhob_tau_a, e_laplace_rhob_tau_b, e_tau_a_tau_a, e_tau_a_tau_b, e_tau_b_tau_b, & + e_rhoa_rhoa_rhoa, e_rhoa_rhoa_rhob, e_rhoa_rhob_rhob, e_rhob_rhob_rhob + INTEGER, INTENT(in) :: grad_deriv, npoints + REAL(KIND=dp), INTENT(in) :: epsilon_rho, epsilon_tau + CHARACTER(LEN=default_string_length), INTENT(IN) :: func_name + REAL(KIND=dp), INTENT(in) :: sc + REAL(KIND=dp), DIMENSION(:), INTENT(IN), POINTER :: params - CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lsd_calc', & - routineP = moduleN//':'//routineN + CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lsd_calc', routineP = moduleN//':'//routineN -#if defined (__LIBXC) - INTEGER :: func_id, ii - LOGICAL :: no_exc - REAL(KIND=dp) :: exc, my_norm_drho, & - my_norm_drhoa, my_norm_drhob, & - my_rhoa, my_rhob, my_tau_a, & - my_tau_b - REAL(KIND=dp), DIMENSION(2, 1) :: laplace_rhov, rhov, tauv, & - vlapl, vrho, vtau - REAL(KIND=dp), DIMENSION(3, 1) :: sigmav, v2lapl2, v2rho2, & - v2tau2, vsigma - REAL(KIND=dp), DIMENSION(4, 1) :: v2lapltau, v2rholapl, & - v2rhotau, v3rho3 - REAL(KIND=dp), DIMENSION(6, 1) :: v2rhosigma, v2sigma2, & - v2sigmalapl, v2sigmatau - TYPE(xc_f90_pointer_t) :: xc_func, xc_info + INTEGER :: func_id, ii + LOGICAL :: no_exc + REAL(KIND=dp) :: my_norm_drho, my_norm_drhoa, & + my_norm_drhob, my_rhoa, my_rhob, & + my_tau_a, my_tau_b + REAL(KIND=dp), DIMENSION(1) :: exc + REAL(KIND=dp), DIMENSION(2, 1) :: laplace_rhov, rhov, tauv, vlapl, vrho, & + vtau + REAL(KIND=dp), DIMENSION(3, 1) :: sigmav, v2lapl2, v2rho2, v2tau2, vsigma + REAL(KIND=dp), DIMENSION(4, 1) :: v2lapltau, v2rholapl, v2rhotau, v3rho3 + REAL(KIND=dp), DIMENSION(6, 1) :: v2rhosigma, v2sigma2, v2sigmalapl, & + v2sigmatau + TYPE(xc_f03_func_info_t) :: xc_info + TYPE(xc_f03_func_t) :: xc_func ! these are just dummy variables, you need to use the correct size if working func_id = xc_libxc_wrap_functional_get_number(func_name) !$OMP CRITICAL(libxc_init) - CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_POLARIZED) - CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, func_id, params, no_exc) + CALL xc_f03_func_init(xc_func, func_id, XC_POLARIZED) + xc_info = xc_f03_func_get_info(xc_func) + CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, params, no_exc) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER - SELECT CASE (xc_f90_info_family (xc_info)) + SELECT CASE (xc_f03_func_info_get_family (xc_info)) CASE (XC_FAMILY_LDA) IF (grad_deriv == 0) THEN !$OMP DO @@ -1647,8 +1634,8 @@ IF ((my_rhoa+my_rhob) > epsilon_rho) THEN rhov(1, 1) = MAX(my_rhoa, EPSILON(0.0_dp)*1.e4_dp) rhov(2, 1) = MAX(my_rhob, EPSILON(0.0_dp)*1.e4_dp) - CALL xc_f90_lda_exc(xc_func, 1, rhov(1, 1), exc) - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + CALL xc_f03_lda_exc(xc_func, 1, rhov(1, 1), exc) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) END IF END DO !$OMP END DO @@ -1660,7 +1647,7 @@ IF ((my_rhoa+my_rhob) > epsilon_rho) THEN rhov(1, 1) = MAX(my_rhoa, EPSILON(0.0_dp)*1.e4_dp) rhov(2, 1) = MAX(my_rhob, EPSILON(0.0_dp)*1.e4_dp) - CALL xc_f90_lda_vxc(xc_func, 1, rhov(1, 1), vrho(1, 1)) + CALL xc_f03_lda_vxc(xc_func, 1, rhov(1, 1), vrho(1, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) END IF @@ -1674,8 +1661,8 @@ IF ((my_rhoa+my_rhob) > epsilon_rho) THEN rhov(1, 1) = MAX(my_rhoa, EPSILON(0.0_dp)*1.e4_dp) rhov(2, 1) = MAX(my_rhob, EPSILON(0.0_dp)*1.e4_dp) - CALL xc_f90_lda_exc_vxc(xc_func, 1, rhov(1, 1), exc, vrho(1, 1)) - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + CALL xc_f03_lda_exc_vxc(xc_func, 1, rhov(1, 1), exc, vrho(1, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) END IF @@ -1689,7 +1676,7 @@ IF ((my_rhoa+my_rhob) > epsilon_rho) THEN rhov(1, 1) = MAX(my_rhoa, EPSILON(0.0_dp)*1.e4_dp) rhov(2, 1) = MAX(my_rhob, EPSILON(0.0_dp)*1.e4_dp) - CALL xc_f90_lda_fxc(xc_func, 1, rhov(1, 1), v2rho2(1, 1)) + CALL xc_f03_lda_fxc(xc_func, 1, rhov(1, 1), v2rho2(1, 1)) e_rhoa_rhoa(ii) = e_rhoa_rhoa(ii)+sc*v2rho2(1, 1) e_rhoa_rhob(ii) = e_rhoa_rhob(ii)+sc*v2rho2(2, 1) e_rhob_rhob(ii) = e_rhob_rhob(ii)+sc*v2rho2(3, 1) @@ -1704,9 +1691,9 @@ IF ((my_rhoa+my_rhob) > epsilon_rho) THEN rhov(1, 1) = MAX(my_rhoa, EPSILON(0.0_dp)*1.e4_dp) rhov(2, 1) = MAX(my_rhob, EPSILON(0.0_dp)*1.e4_dp) - CALL xc_f90_lda_exc_vxc(xc_func, 1, rhov(1, 1), exc, vrho(1, 1)) - CALL xc_f90_lda_fxc(xc_func, 1, rhov(1, 1), v2rho2(1, 1)) - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + CALL xc_f03_lda_exc_vxc(xc_func, 1, rhov(1, 1), exc, vrho(1, 1)) + CALL xc_f03_lda_fxc(xc_func, 1, rhov(1, 1), v2rho2(1, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) e_rhoa_rhoa(ii) = e_rhoa_rhoa(ii)+sc*v2rho2(1, 1) @@ -1723,7 +1710,7 @@ IF ((my_rhoa+my_rhob) > epsilon_rho) THEN rhov(1, 1) = MAX(my_rhoa, EPSILON(0.0_dp)*1.e4_dp) rhov(2, 1) = MAX(my_rhob, EPSILON(0.0_dp)*1.e4_dp) - CALL xc_f90_lda_kxc(xc_func, 1, rhov(1, 1), v3rho3(1, 1)) + CALL xc_f03_lda_kxc(xc_func, 1, rhov(1, 1), v3rho3(1, 1)) e_rhoa_rhoa_rhoa(ii) = e_rhoa_rhoa_rhoa(ii)+sc*v3rho3(1, 1) e_rhoa_rhoa_rhob(ii) = e_rhoa_rhoa_rhob(ii)+sc*v3rho3(2, 1) e_rhoa_rhob_rhob(ii) = e_rhoa_rhob_rhob(ii)+sc*v3rho3(3, 1) @@ -1739,8 +1726,8 @@ IF ((my_rhoa+my_rhob) > epsilon_rho) THEN rhov(1, 1) = MAX(my_rhoa, EPSILON(0.0_dp)*1.e4_dp) rhov(2, 1) = MAX(my_rhob, EPSILON(0.0_dp)*1.e4_dp) - CALL xc_f90_lda(xc_func, 1, rhov(1, 1), exc, vrho(1, 1), v2rho2(1, 1), v3rho3(1, 1)) - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + CALL xc_f03_lda(xc_func, 1, rhov(1, 1), exc, vrho(1, 1), v2rho2(1, 1), v3rho3(1, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) e_rhoa_rhoa(ii) = e_rhoa_rhoa(ii)+sc*v2rho2(1, 1) @@ -1769,8 +1756,8 @@ sigmav(1, 1) = my_norm_drhoa**2 sigmav(3, 1) = my_norm_drhob**2 sigmav(2, 1) = 0.5_dp*(my_norm_drho**2-sigmav(1, 1)-sigmav(3, 1)) - CALL xc_f90_gga_exc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc) - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + CALL xc_f03_gga_exc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) END IF END DO !$OMP END DO @@ -1788,7 +1775,7 @@ sigmav(1, 1) = my_norm_drhoa**2 sigmav(3, 1) = my_norm_drhob**2 sigmav(2, 1) = 0.5_dp*(my_norm_drho**2-sigmav(1, 1)-sigmav(3, 1)) - CALL xc_f90_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) + CALL xc_f03_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) e_ndrho(ii) = e_ndrho(ii)+sc*vsigma(2, 1)*my_norm_drho @@ -1814,12 +1801,12 @@ sigmav(3, 1) = my_norm_drhob**2 sigmav(2, 1) = 0.5_dp*(my_norm_drho**2-sigmav(1, 1)-sigmav(3, 1)) IF (no_exc) THEN - CALL xc_f90_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) + CALL xc_f03_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) exc = 0.0_dp ELSE - CALL xc_f90_gga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc, vrho(1, 1), vsigma(1, 1)) + CALL xc_f03_gga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc, vrho(1, 1), vsigma(1, 1)) END IF - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) e_ndrho(ii) = e_ndrho(ii)+sc*vsigma(2, 1)*my_norm_drho @@ -1845,12 +1832,12 @@ sigmav(3, 1) = my_norm_drhob**2 sigmav(2, 1) = 0.5_dp*(my_norm_drho**2-sigmav(1, 1)-sigmav(3, 1)) IF (no_exc) THEN - CALL xc_f90_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) - CALL xc_f90_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) + CALL xc_f03_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & v2rho2(1, 1), v2rhosigma(1, 1), v2sigma2(1, 1)) ELSE - CALL xc_f90_gga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc, vrho(1, 1), vsigma(1, 1)) - CALL xc_f90_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_gga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc, vrho(1, 1), vsigma(1, 1)) + CALL xc_f03_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & v2rho2(1, 1), v2rhosigma(1, 1), v2sigma2(1, 1)) END IF e_rhoa_rhoa(ii) = e_rhoa_rhoa(ii)+sc*v2rho2(1, 1) @@ -1899,16 +1886,16 @@ sigmav(3, 1) = my_norm_drhob**2 sigmav(2, 1) = 0.5_dp*(my_norm_drho**2-sigmav(1, 1)-sigmav(3, 1)) IF (no_exc) THEN - CALL xc_f90_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) - CALL xc_f90_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_gga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), vrho(1, 1), vsigma(1, 1)) + CALL xc_f03_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & v2rho2(1, 1), v2rhosigma(1, 1), v2sigma2(1, 1)) exc = 0.0_dp ELSE - CALL xc_f90_gga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc, vrho(1, 1), vsigma(1, 1)) - CALL xc_f90_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_gga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), exc, vrho(1, 1), vsigma(1, 1)) + CALL xc_f03_gga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & v2rho2(1, 1), v2rhosigma(1, 1), v2sigma2(1, 1)) END IF - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) e_ndrho(ii) = e_ndrho(ii)+sc*vsigma(2, 1)*my_norm_drho @@ -1971,9 +1958,9 @@ tauv(2, 1) = MAX(my_tau_b, EPSILON(0.0_dp)*1.e4_dp) tauv(1, 1) = MAX(tauv(1, 1), sigmav(1, 1)/(8.0_dp*rhov(1, 1))) tauv(2, 1) = MAX(tauv(2, 1), sigmav(3, 1)/(8.0_dp*rhov(2, 1))) - CALL xc_f90_mgga_exc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_exc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), exc) - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) END IF END DO !$OMP END DO @@ -1999,7 +1986,7 @@ tauv(2, 1) = MAX(my_tau_b, EPSILON(0.0_dp)*1.e4_dp) tauv(1, 1) = MAX(tauv(1, 1), sigmav(1, 1)/(8.0_dp*rhov(1, 1))) tauv(2, 1) = MAX(tauv(2, 1), sigmav(3, 1)/(8.0_dp*rhov(2, 1))) - CALL xc_f90_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), vrho(1, 1), vsigma(1, 1), vlapl(1, 1), vtau(1, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) @@ -2038,16 +2025,16 @@ tauv(1, 1) = MAX(tauv(1, 1), sigmav(1, 1)/(8.0_dp*rhov(1, 1))) tauv(2, 1) = MAX(tauv(2, 1), sigmav(3, 1)/(8.0_dp*rhov(2, 1))) IF (no_exc) THEN - CALL xc_f90_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), vrho(1, 1), vsigma(1, 1), & vlapl(1, 1), vtau(1, 1)) exc = 0.0_dp ELSE - CALL xc_f90_mgga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_exc_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), exc, & vrho(1, 1), vsigma(1, 1), vlapl(1, 1), vtau(1, 1)) END IF - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) e_ndrho(ii) = e_ndrho(ii)+sc*vsigma(2, 1)*my_norm_drho @@ -2085,16 +2072,16 @@ tauv(1, 1) = MAX(tauv(1, 1), sigmav(1, 1)/(8.0_dp*rhov(1, 1))) tauv(2, 1) = MAX(tauv(2, 1), sigmav(3, 1)/(8.0_dp*rhov(2, 1))) IF (no_exc) THEN - CALL xc_f90_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), vrho(1, 1), vsigma(1, 1), & vlapl(1, 1), vtau(1, 1)) - CALL xc_f90_mgga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), & v2rho2(1, 1), v2sigma2(1, 1), v2lapl2(1, 1), v2tau2(1, 1), & v2rhosigma(1, 1), v2rholapl(1, 1), v2rhotau(1, 1), & v2sigmalapl(1, 1), v2sigmatau(1, 1), v2lapltau(1, 1)) ELSE - CALL xc_f90_mgga(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), exc, vrho(1, 1), vsigma(1, 1), & vlapl(1, 1), vtau(1, 1), v2rho2(1, 1), v2sigma2(1, 1), & v2lapl2(1, 1), v2tau2(1, 1), v2rhosigma(1, 1), v2rholapl(1, 1), & @@ -2192,10 +2179,10 @@ tauv(1, 1) = MAX(tauv(1, 1), sigmav(1, 1)/(8.0_dp*rhov(1, 1))) tauv(2, 1) = MAX(tauv(2, 1), sigmav(3, 1)/(8.0_dp*rhov(2, 1))) IF (no_exc) THEN - CALL xc_f90_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_vxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), vrho(1, 1), vsigma(1, 1), & vlapl(1, 1), vtau(1, 1)) - CALL xc_f90_mgga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga_fxc(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), & v2rho2(1, 1), v2sigma2(1, 1), v2lapl2(1, 1), v2tau2(1, 1), & v2rhosigma(1, 1), v2rholapl(1, 1), v2rhotau(1, 1), & @@ -2202,13 +2189,13 @@ v2sigmalapl(1, 1), v2sigmatau(1, 1), v2lapltau(1, 1)) exc = 0.0_dp ELSE - CALL xc_f90_mgga(xc_func, 1, rhov(1, 1), sigmav(1, 1), & + CALL xc_f03_mgga(xc_func, 1, rhov(1, 1), sigmav(1, 1), & laplace_rhov(1, 1), tauv(1, 1), exc, vrho(1, 1), vsigma(1, 1), & vlapl(1, 1), vtau(1, 1), v2rho2(1, 1), v2sigma2(1, 1), & v2lapl2(1, 1), v2tau2(1, 1), v2rhosigma(1, 1), v2rholapl(1, 1), & v2rhotau(1, 1), v2sigmalapl(1, 1), v2sigmatau(1, 1), v2lapltau(1, 1)) END IF - e_0(ii) = e_0(ii)+sc*exc*(rhov(1, 1)+rhov(2, 1)) + e_0(ii) = e_0(ii)+sc*exc(1)*(rhov(1, 1)+rhov(2, 1)) e_rhoa(ii) = e_rhoa(ii)+sc*vrho(1, 1) e_rhob(ii) = e_rhob(ii)+sc*vrho(2, 1) e_ndrho(ii) = e_ndrho(ii)+sc*vsigma(2, 1)*my_norm_drho @@ -2294,11 +2281,9 @@ CPABORT(TRIM(func_name)//": this XC_FAMILY is currently not supported.") END SELECT - CALL xc_f90_func_end(xc_func) -#else - CPABORT("In order to use libxc you need to download and install it") -#endif + CALL xc_f03_func_end(xc_func) END SUBROUTINE libxc_lsd_calc +#endif END MODULE xc_libxc Index: src/xc/xc_libxc_wrap.F =================================================================== --- src/xc/xc_libxc_wrap.F (revision 18252) +++ src/xc/xc_libxc_wrap.F (working copy) @@ -1,167 +1,87 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** !> \brief Includes all necessary routines, functions and parameters from !> libxc. Provides CP2K routines/functions where the LibXC calling list -!> is version dependent. The naming convention for such -!> routines/functions is xc_f90_XXX --> 'xc_libxc_wrap_XXX'. All version +!> is version dependent (>=4.0.3). The naming convention for such +!> routines/functions is xc_f03_XXX --> 'xc_libxc_wrap_XXX'. All version !> independent routines/functions are just bypassed to higher level !> module file 'xc_libxc'. !> -!> \note For LibXC versions 2.2.2 and above. -!> Once the LibXC-API is stable, remove all 'xc_libxc_wrap_XXX' -!> routines/functions and use 'xc_f90_lib_m' directly in 'xc_libxc'. -!> Marques, Oliveira, Burnus, CPC 183, 2272 (2012)). -!> !> \par History -!> 08.2015 created [A. Gloess] -!> \author A. Gloessa (agloess) +!> 08.2015 created [A. Gloess (agloess)] +!> 01.2018 refactoring [A. Gloess (agloess)] +!> \author A. Gloess (agloess) ! ************************************************************************************************** MODULE xc_libxc_wrap -#if defined(__LIBXC2) || defined(__LIBXC3) -#define __LIBXC -#endif #if defined (__LIBXC) #include ! check for LibXC version -#if (XC_MAJOR_VERSION < 2) || ((XC_MAJOR_VERSION == 2) && (XC_MINOR_VERSION < 2)) - This version of CP2K ONLY works with libxc versions 2.2.2 and above. +#if (XC_MAJOR_VERSION < 4) + This version of CP2K ONLY works with libxc versions 4.0.3 and above. Furthermore, -I[LIBXC_DIR]/INCLUDE needs to be added to FCFLAGS. #else -#if (XC_MAJOR_VERSION == 2) - ! Functionals which either have known bugs, or require parameters - USE libxc_funcs_m, ONLY: XC_GGA_C_N12,& - XC_GGA_C_N12_SX,& - XC_GGA_K_FR_B88,& - XC_GGA_K_LLP,& - XC_GGA_K_THAKKAR,& - XC_GGA_X_B88,& - XC_GGA_X_HJS_B88,& - XC_GGA_X_HJS_B97X,& - XC_GGA_X_HJS_PBE,& - XC_GGA_X_HJS_PBE_SOL,& - XC_GGA_X_LB,& - XC_GGA_X_MB88,& - XC_GGA_X_N12,& - XC_GGA_X_OPTB88_VDW,& - XC_GGA_X_WPBEH,& - XC_HYB_GGA_XC_HJS_B88,& - XC_HYB_GGA_XC_HJS_B97X,& - XC_HYB_GGA_XC_HJS_PBE,& - XC_HYB_GGA_XC_HJS_PBE_SOL,& - XC_HYB_GGA_XC_HSE03,& - XC_HYB_GGA_XC_HSE06,& - XC_HYB_GGA_XC_O3LYP,& - XC_HYB_GGA_XC_X3LYP,& - XC_HYB_GGA_X_N12_SX,& - XC_HYB_MGGA_X_M11,& - XC_LDA_C_1D_CSC,& - XC_LDA_C_2D_PRM,& - XC_LDA_C_XALPHA,& - XC_LDA_X,& - XC_LDA_X_1D,& - XC_MGGA_X_M11_L,& - XC_MGGA_X_MS2H,& - XC_MGGA_X_TB09 -#else ! Functionals which require parameters - USE libxc_funcs_m, ONLY: XC_LDA_X,& - XC_LDA_X_1D,& - XC_LDA_C_XALPHA,& - XC_LDA_C_2D_PRM,& - XC_LDA_C_1D_CSC,& - XC_MGGA_X_TB09,& - XC_HYB_GGA_XC_HSE03,& - XC_HYB_GGA_XC_HSE06,& - XC_HYB_GGA_XC_HJS_PBE,& - XC_HYB_GGA_XC_HJS_PBE_SOL,& - XC_HYB_GGA_XC_HJS_B88,& - XC_HYB_GGA_XC_HJS_B97X,& - XC_GGA_X_LB,& - XC_GGA_X_HJS_PBE,& - XC_GGA_X_HJS_PBE_SOL,& - XC_GGA_X_HJS_B88,& - XC_GGA_X_HJS_B97X,& - XC_GGA_X_WPBEH -#endif + USE cp_log_handling, ONLY: cp_to_string USE kinds, ONLY: dp - USE xc_f90_lib_m, ONLY: xc_f90_func_end,& - xc_f90_func_init,& - xc_f90_functional_get_number,& + USE xc_f03_lib_m, ONLY: xc_f03_func_end,& + xc_f03_func_init,& + xc_f03_func_set_ext_params,& + xc_f03_functional_get_number,& ! - xc_f90_gga_exc,& - xc_f90_gga_exc_vxc,& - xc_f90_gga_fxc,& - xc_f90_gga_lb_set_par,& - xc_f90_gga_vxc,& - xc_f90_gga_x_hjs_set_par,& - xc_f90_gga_x_wpbeh_set_par,& + xc_f03_gga_exc,& + xc_f03_gga_exc_vxc,& + xc_f03_gga_fxc,& + xc_f03_gga_vxc,& ! - xc_f90_hyb_gga_xc_hse_set_par,& + xc_f03_func_get_info,& + xc_f03_func_info_get_family,& + xc_f03_func_info_get_kind,& + xc_f03_func_info_get_name,& + xc_f03_func_info_get_references,& + xc_f03_func_info_get_flags,& + xc_f03_func_info_get_n_ext_params,& + xc_f03_func_info_get_ext_params_description,& ! - xc_f90_info_family,& - xc_f90_info_kind,& - xc_f90_info_name,& - xc_f90_info_refs,& - xc_f90_info_flags,& + xc_f03_func_reference_get_ref, & + xc_f03_func_reference_get_doi, & ! - xc_f90_lda,& - xc_f90_lda_c_1d_csc_set_par,& - xc_f90_lda_c_2d_prm_set_par,& - xc_f90_lda_c_xalpha_set_par,& - xc_f90_lda_exc,& - xc_f90_lda_exc_vxc,& - xc_f90_lda_fxc,& - xc_f90_lda_kxc,& - xc_f90_lda_vxc,& - xc_f90_lda_x_1d_set_par,& - xc_f90_lda_x_set_par,& + xc_f03_lda, & + xc_f03_lda_exc, & + xc_f03_lda_exc_vxc, & + xc_f03_lda_fxc, & + xc_f03_lda_kxc, & + xc_f03_lda_vxc, & ! - xc_f90_mgga,& - xc_f90_mgga_exc,& - xc_f90_mgga_exc_vxc,& - xc_f90_mgga_fxc,& - xc_f90_mgga_vxc,& - xc_f90_mgga_x_tb09_set_par,& + xc_f03_mgga, & + xc_f03_mgga_exc, & + xc_f03_mgga_exc_vxc, & + xc_f03_mgga_fxc, & + xc_f03_mgga_vxc, & ! - xc_f90_pointer_t,& + xc_f03_func_t, & + xc_f03_func_info_t, & + xc_f03_func_reference_t, & ! - XC_FAMILY_UNKNOWN,& - XC_FAMILY_NONE,& - XC_FAMILY_LDA,& - XC_FAMILY_GGA,& - XC_FAMILY_MGGA,& - XC_FAMILY_LCA,& - XC_FAMILY_OEP,& - XC_FAMILY_HYB_GGA,& - XC_FAMILY_HYB_MGGA,& + XC_FAMILY_LDA, & + XC_FAMILY_GGA, & + XC_FAMILY_MGGA, & + XC_FAMILY_HYB_GGA, & ! - XC_UNPOLARIZED,& - XC_POLARIZED,& - XC_NON_RELATIVISTIC,& - XC_RELATIVISTIC,& + XC_UNPOLARIZED, & + XC_POLARIZED, & ! - XC_EXCHANGE,& - XC_CORRELATION,& - XC_EXCHANGE_CORRELATION,& - XC_KINETIC,& + XC_EXCHANGE, & + XC_CORRELATION, & + XC_EXCHANGE_CORRELATION, & + XC_KINETIC, & ! - XC_FLAGS_HAVE_EXC,& - XC_FLAGS_HAVE_VXC,& - XC_FLAGS_HAVE_FXC,& - XC_FLAGS_HAVE_KXC,& - XC_FLAGS_HAVE_LXC,& - XC_FLAGS_1D,& - XC_FLAGS_2D,& - XC_FLAGS_3D,& - XC_FLAGS_STABLE,& - XC_FLAGS_DEVELOPMENT,& - XC_GGA_XC_LB,& - XC_GGA_K_ABSR1 + XC_FLAGS_NEEDS_LAPLACIAN, & + XC_FLAGS_HAVE_EXC #include "../base/base_uses.f90" @@ -172,16 +92,17 @@ CHARACTER(LEN=*), PARAMETER, PUBLIC :: libxc_version = XC_VERSION - PUBLIC :: xc_f90_pointer_t - PUBLIC :: xc_f90_func_init, xc_f90_func_end - PUBLIC :: xc_f90_info_family, xc_f90_info_kind, xc_f90_info_name - PUBLIC :: xc_f90_gga_exc, xc_f90_gga_exc_vxc, xc_f90_gga_fxc, & - xc_f90_gga_vxc - PUBLIC :: xc_f90_lda, & - xc_f90_lda_exc, xc_f90_lda_exc_vxc, & - xc_f90_lda_fxc, xc_f90_lda_kxc, xc_f90_lda_vxc - PUBLIC :: xc_f90_mgga, xc_f90_mgga_exc, xc_f90_mgga_exc_vxc, xc_f90_mgga_fxc, & - xc_f90_mgga_vxc + PUBLIC :: xc_f03_func_t, xc_f03_func_info_t + PUBLIC :: xc_f03_func_init, xc_f03_func_end + PUBLIC :: xc_f03_func_get_info, xc_f03_func_info_get_family, xc_f03_func_info_get_kind, & + xc_f03_func_info_get_name + PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_fxc, & + xc_f03_gga_vxc + PUBLIC :: xc_f03_lda, & + xc_f03_lda_exc, xc_f03_lda_exc_vxc, & + xc_f03_lda_fxc, xc_f03_lda_kxc, xc_f03_lda_vxc + PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, & + xc_f03_mgga_vxc PUBLIC :: XC_FAMILY_LDA, XC_FAMILY_GGA, XC_FAMILY_MGGA, & XC_FAMILY_HYB_GGA @@ -190,16 +111,13 @@ PUBLIC :: XC_EXCHANGE, XC_CORRELATION, XC_EXCHANGE_CORRELATION, XC_KINETIC -! wrappers for routines where interface has changed between versions +! wrappers for routines PUBLIC :: xc_libxc_wrap_info_refs, & xc_libxc_wrap_version, & xc_libxc_wrap_functional_get_number, & xc_libxc_wrap_needs_laplace, & - xc_libxc_wrap_functional_set_params, & - xc_libxc_wrap_functional_buggy + xc_libxc_wrap_functional_set_params - LOGICAL, SAVE :: first_time = .TRUE. - CONTAINS ! ************************************************************************************************** @@ -209,50 +127,64 @@ !> \param sc ... !> \param reference ... !> -!> \author A. Gloessa (agloess) +!> \author A. Gloess (agloess) ! ************************************************************************************************** SUBROUTINE xc_libxc_wrap_info_refs(xc_info, polarized, sc, reference) - TYPE(xc_f90_pointer_t), INTENT(IN) :: xc_info - INTEGER, INTENT(IN) :: polarized - REAL(KIND=dp), INTENT(IN) :: sc - CHARACTER(LEN=*), INTENT(OUT) :: reference + TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info + INTEGER, INTENT(IN) :: polarized + REAL(KIND=dp), INTENT(IN) :: sc + CHARACTER(LEN=*), INTENT(OUT) :: reference CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_info_refs', & - routineP = moduleN//':'//routineN + routineP = moduleN//':'//routineN + INTEGER, PARAMETER :: maxlen = 67 - INTEGER, PARAMETER :: maxlen = 67 ! max line length in output - INTEGER :: handle, i_ref, first, last, empty - CHARACTER(LEN=400) :: ref_string ! string for one reference - CHARACTER(LEN=400) :: tmp_string ! modified string for one reference -#if (XC_MAJOR_VERSION == 2) - TYPE(xc_f90_pointer_t) :: str ! this will hold a (char **) pointer -#endif + CHARACTER(LEN=128) :: descr_string + CHARACTER(LEN=400) :: doi_string, ref_string, tmp_string + INTEGER :: empty, first, handle, i, i_ref, idx, & + last, n_params + TYPE(xc_f03_func_reference_t) :: xc_ref CALL timeset(routineN, handle) i_ref = 0 -#if (XC_MAJOR_VERSION == 2) - CALL xc_f90_info_refs(xc_info, i_ref, str, ref_string) -#else - CALL xc_f90_info_refs(xc_info, i_ref, ref_string) -#endif + idx = 1 first = 1 DO WHILE (i_ref >= 0) - WRITE (tmp_string, '(a1,i1,a2,a)') '[', i_ref, '] ', TRIM(ref_string) + ! information about functional references + xc_ref = xc_f03_func_info_get_references(xc_info, i_ref) + ref_string = xc_f03_func_reference_get_ref(xc_ref) + doi_string = xc_f03_func_reference_get_doi(xc_ref) + WRITE (tmp_string, '(a1,i1,a2,a,a7,a)') '[', idx, '] ', & + TRIM(ref_string), ', doi: ', TRIM(doi_string) last = first+LEN_TRIM(tmp_string)-1 reference(first:last) = TRIM(tmp_string) first = last+1 - empty = last-MOD(last, maxlen)+maxlen + empty = last+(maxlen-1)-MOD(last-1, maxlen) + ! fill up line with 'spaces' IF (empty /= last) THEN - ! fill with 'spaces' reference(first:empty) = ' ' first = empty+1 END IF -#if (XC_MAJOR_VERSION == 2) - CALL xc_f90_info_refs(xc_info, i_ref, str, ref_string) -#else - CALL xc_f90_info_refs(xc_info, i_ref, ref_string) -#endif + ! information about (optional) external parameters + n_params = xc_f03_func_info_get_n_ext_params(xc_info) + IF (n_params > 0) THEN + reference(first:first+maxlen-1) = 'Optional external parameters:'//REPEAT(' ', maxlen-28) + first = first+maxlen + END IF + DO i = 1, n_params + descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i-1) + last = first+LEN_TRIM(descr_string)-1+3 + reference(first:last) = ' * '//TRIM(descr_string) + first = last+1 + empty = last+(maxlen-1)-MOD(last-1, maxlen) + ! fill up line with 'spaces' + IF (empty /= last) THEN + reference(first:empty) = ' ' + first = empty+1 + END IF + END DO + idx = idx+1 END DO SELECT CASE (polarized) CASE (XC_UNPOLARIZED) @@ -275,9 +207,7 @@ ! ************************************************************************************************** !> \brief Provides a version string. !> \param version ... -!> \author A. Gloessa (agloess) -!> \note Minor and micro version could be defined as character for SVN trunk -!> version (e.g. 3.x.x)! +!> \author A. Gloess (agloess) !> ! ************************************************************************************************** SUBROUTINE xc_libxc_wrap_version(version) @@ -288,20 +218,8 @@ INTEGER :: handle -! the string that is output -!#if (XC_MAJOR_VERSION >= 3) -! INTEGER :: vmajor, vminor, vmicro -!#endif - CALL timeset(routineN, handle) -!#if (XC_MAJOR_VERSION >= 3) -! CALL xc_f90_version(vmajor, vminor, vmicro) -! write(version(1:5),'(i1,a,i1,a,i1)') vmajor, '.', vminor, '.', vmicro -!#else -! CALL xc_f90_version(vmajor, vminor) -! write(version(1:5),'(i1,a,i1,a)') vmajor, '.', vminor, '.?' -!#endif version = TRIM(libxc_version) CALL timestop(handle) @@ -312,7 +230,7 @@ !> \brief Provides the functional ID. !> \param func_string ... !> \retval func_id ... -!> \author A. Gloessa (agloess) +!> \author A. Gloess (agloess) !> \note Remove prefix to keep compatibility, functionals can be specified (in !> LIBXC section) as: !> GGA_X_... or XC_GGA_X_... @@ -331,9 +249,9 @@ CALL timeset(routineN, handle) IF (func_string(1:3) == "XC_") THEN - func_id = xc_f90_functional_get_number(func_string(4:LEN_TRIM(func_string))) + func_id = xc_f03_functional_get_number(func_string(4:LEN_TRIM(func_string))) ELSE - func_id = xc_f90_functional_get_number(func_string(1:LEN_TRIM(func_string))) + func_id = xc_f03_functional_get_number(func_string(1:LEN_TRIM(func_string))) END IF IF (func_id == -1) THEN CPABORT(TRIM(func_string)//": wrong functional name") @@ -349,53 +267,10 @@ !> \param func_id ... !> !> \retval xc_libxc_wrap_needs_laplace ... -!> \author A. Gloessa (agloess) +!> \author A. Gloess (agloess) ! ************************************************************************************************** LOGICAL FUNCTION xc_libxc_wrap_needs_laplace(func_id) - ! Only some MGGA functionals need 'r->u' and 'r->us', which are calculated - ! by default in 'src/work_mgga_x.c' and 'src/work_mgga_c.c' as 'r.u' and - ! 'r.us'. - ! All other MGGA functionals one could use a dummy (of the right size) for - ! 'lapl'. - ! - ! It would be best, if LibXC would provide the information: - ! need%lapl - ! need%tau - ! nedd%... - ! as FLAGS. - ! As a work-around we call the corresponding routine twice with different - ! values for 'lapl' and check if the results are changing. - ! - ! [last checked version: 3.x.x (18.08.2015)] - ! - ! 'r->u': - ! ------- - ! # src/mgga_x_br89.c - ! XC_MGGA_X_BR89 206 /* Becke-Roussel 89 */ - ! XC_MGGA_X_BJ06 207 /* Becke & Johnson correction to Becke-Roussel 89 */ - ! XC_MGGA_X_TB09 208 /* Tran & Blaha correction to Becke & Johnson */ - ! XC_MGGA_X_RPP09 209 /* Rasanen, Pittalis, and Proetto correction to Becke & Johnson */ - ! - ! # src/mgga_x_2d_prhg07.c - ! XC_MGGA_X_2D_PRHG07 210 /* Pittalis, Rasanen, Helbig, Gross Exchange Functional */ - ! XC_MGGA_X_2D_PRHG07_PRP10 211 /* PRGH07 with PRP10 correction */ - ! - ! # src/mgga_x_mk00.c - ! XC_MGGA_X_MK00 230 /* Exchange for accurate virtual orbital energies */ - ! XC_MGGA_X_MK00B 243 /* Exchange for accurate virtual orbital energies (v. B) */ - ! - ! - ! 'r->us': - ! ------- - ! # src/mgga_xc_zlp.c - ! XC_MGGA_XC_ZLP 42 /* Zhao, Levy & Parr, Eq. (21) */ - ! - ! # src/mgga_c_cs.c - ! XC_MGGA_C_CS 72 /* Colle and Salvetti */ - ! - ! # src/mgga_c_cc06.c - ! XC_MGGA_C_CC06 229 /* Cancio and Chou 2006 */ - ! + ! Only some MGGA functionals needs the laplacian INTEGER, INTENT(IN) :: func_id CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_needs_laplace', & @@ -402,23 +277,15 @@ routineP = moduleN//':'//routineN INTEGER :: handle - REAL(KIND=dp) :: rho, norm_drho, laplace_rho, & - my_tau - REAL(KIND=dp), DIMENSION(:), & - ALLOCATABLE :: dummy - REAL(KIND=dp), DIMENSION(:, :), & - ALLOCATABLE :: val - TYPE(xc_f90_pointer_t) :: xc_func, xc_info + TYPE(xc_f03_func_t) :: xc_func + TYPE(xc_f03_func_info_t) :: xc_info CALL timeset(routineN, handle) - xc_libxc_wrap_needs_laplace = .FALSE. - ! Some MGGa need the laplace explicit and some just need an arbitrary array - ! of the correct size. Here we call the calculation routine twice for two - ! different values of 'laplace_rho' and check if the result has changed. + ! of the correct size. ! - ! Assumption (.true. in v2.1.0 - v3.x.x): + ! Assumption (.true. in v2.1.0 - v4.0.x): ! if ! functional is Laplace-dependent for XC_UNPOLARIZED ! then @@ -425,68 +292,17 @@ ! functional will be Laplace-dependent for XC_POLARIZED too. ! !$OMP CRITICAL(libxc_init) - CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_UNPOLARIZED) + CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED) + xc_info = xc_f03_func_get_info(xc_func) !$OMP END CRITICAL(libxc_init) !$OMP BARRIER - IF (xc_f90_info_family(xc_info) == XC_FAMILY_MGGA) THEN - IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN - ALLOCATE (val(1, 2)) - rho = 2.0e-3_dp; norm_drho = 2.0e-3_dp; my_tau = 5.0e-1_dp - laplace_rho = -1.0e-1_dp - CALL xc_f90_mgga_exc(xc_func, 1, rho, norm_drho, & - laplace_rho, my_tau, val(1, 1)) - laplace_rho = -3.0e-1_dp - CALL xc_f90_mgga_exc(xc_func, 1, rho, norm_drho, & - laplace_rho, my_tau, val(1, 2)) - IF (val(1, 1) /= val(1, 2)) xc_libxc_wrap_needs_laplace = .TRUE. - DEALLOCATE (val) - END IF - IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_VXC) == XC_FLAGS_HAVE_VXC) THEN - ALLOCATE (val(1, 2), dummy(3)) - rho = 2.0e-3_dp; norm_drho = 2.0e-3_dp; my_tau = 5.0e-1_dp - laplace_rho = -1.0e-1_dp - CALL xc_f90_mgga_vxc(xc_func, 1, rho, norm_drho, & - laplace_rho, my_tau, dummy(1), dummy(2), val(1, 1), dummy(3)) - laplace_rho = -3.0e-1_dp - CALL xc_f90_mgga_vxc(xc_func, 1, rho, norm_drho, & - laplace_rho, my_tau, dummy(1), dummy(2), val(1, 2), dummy(3)) - IF (val(1, 1) /= val(1, 2)) xc_libxc_wrap_needs_laplace = .TRUE. - DEALLOCATE (val, dummy) - END IF - IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_FXC) == XC_FLAGS_HAVE_FXC) THEN - ALLOCATE (val(4, 2), dummy(6)) - rho = 2.0e-3_dp; norm_drho = 2.0e-3_dp; my_tau = 5.0e-1_dp - laplace_rho = -1.0e-1_dp - CALL xc_f90_mgga_fxc(xc_func, 1, rho, norm_drho, & - laplace_rho, my_tau, & - dummy(1), dummy(2), val(1, 1), dummy(3), dummy(4), val(2, 1), & - dummy(5), val(3, 1), dummy(6), val(4, 1)) - laplace_rho = -3.0e-1_dp - CALL xc_f90_mgga_fxc(xc_func, 1, rho, norm_drho, & - laplace_rho, my_tau, & - dummy(1), dummy(2), val(1, 2), dummy(3), dummy(4), val(2, 2), & - dummy(5), val(3, 2), dummy(6), val(4, 2)) - IF (val(1, 1) /= val(1, 2) .OR. val(2, 1) /= val(2, 2) .OR. & - val(3, 1) /= val(3, 2) .OR. val(4, 1) /= val(4, 2)) & - xc_libxc_wrap_needs_laplace = .TRUE. - DEALLOCATE (val, dummy) - END IF + IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_NEEDS_LAPLACIAN) == XC_FLAGS_NEEDS_LAPLACIAN) THEN + xc_libxc_wrap_needs_laplace = .TRUE. + ELSE + xc_libxc_wrap_needs_laplace = .FALSE. END IF - CALL xc_f90_func_end(xc_func) -! IF (func_id == XC_MGGA_X_BR89) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_X_BJ06) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_X_TB09) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_X_RPP09) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_X_2D_PRHG07) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_X_2D_PRHG07_PRP10) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_X_MK00) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_X_MK00B) xc_libxc_wrap_needs_laplace = .TRUE. -!#if (XC_MAJOR_VERSION == 3) -! IF (func_id == XC_MGGA_XC_ZLP) xc_libxc_wrap_needs_laplace = .TRUE. -!#endif -! IF (func_id == XC_MGGA_C_CS) xc_libxc_wrap_needs_laplace = .TRUE. -! IF (func_id == XC_MGGA_C_CC06) xc_libxc_wrap_needs_laplace = .TRUE. + CALL xc_f03_func_end(xc_func) CALL timestop(handle) @@ -496,58 +312,64 @@ !> \brief Wrapper for functionals that need special parameters. !> \param xc_func ... !> \param xc_info ... -!> \param func_id ... !> \param params ... !> \param no_exc ... !> -!> \author A. Gloessa (agloess) +!> \author A. Gloess (agloess) ! ************************************************************************************************** - SUBROUTINE xc_libxc_wrap_functional_set_params(xc_func, xc_info, func_id, params, no_exc) - TYPE(xc_f90_pointer_t), INTENT(INOUT) :: xc_func - TYPE(xc_f90_pointer_t), INTENT(IN) :: xc_info - INTEGER, INTENT(IN) :: func_id - REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: params + SUBROUTINE xc_libxc_wrap_functional_set_params(xc_func, xc_info, params, no_exc) + TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func + TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info + REAL(KIND=dp), DIMENSION(:), INTENT(IN), POINTER :: params LOGICAL, INTENT(INOUT) :: no_exc CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_set_params', & routineP = moduleN//':'//routineN - INTEGER :: handle + INTEGER :: handle, i_params, n_params CALL timeset(routineN, handle) -!ToDo: This is dangerous, since wrong parameter ordering or missing ones -! result in wrong numbers or a crash. -! --> LibXC needs to provide more informations via a function. - IF (params(1) < 0.99e20_dp) THEN - SELECT CASE (func_id) - CASE (XC_LDA_X) - CALL xc_f90_lda_x_set_par(xc_func, params(1), NINT(params(2)), params(3)) - CASE (XC_LDA_C_XALPHA) - CALL xc_f90_lda_c_xalpha_set_par(xc_func, params(1)) - CASE (XC_LDA_C_2D_PRM) - CALL xc_f90_lda_c_2d_prm_set_par(xc_func, params(1)) - CASE (XC_LDA_C_1D_CSC) - CALL xc_f90_lda_c_1d_csc_set_par(xc_func, NINT(params(1)), params(2)) - CASE (XC_LDA_X_1D) - CALL xc_f90_lda_x_1d_set_par(xc_func, NINT(params(1)), params(2)) - CASE (XC_GGA_X_LB) - CALL xc_f90_gga_lb_set_par(xc_func, NINT(params(1)), params(2), params(3), params(4)) - CASE (XC_MGGA_X_TB09) - CALL xc_f90_mgga_x_tb09_set_par(xc_func, params(1)) - CASE (XC_HYB_GGA_XC_HSE03, XC_HYB_GGA_XC_HSE06) - CALL xc_f90_hyb_gga_xc_hse_set_par(xc_func, params(1), params(2)) - CASE (XC_HYB_GGA_XC_HJS_PBE, XC_HYB_GGA_XC_HJS_PBE_SOL, & - XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X, & - XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, & - XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X) - CALL xc_f90_gga_x_hjs_set_par(xc_func, params(1)) - CASE (XC_GGA_X_WPBEH) - CALL xc_f90_gga_x_wpbeh_set_par(xc_func, params(1)) - END SELECT + n_params = xc_f03_func_info_get_n_ext_params(xc_info) + i_params = SIZE(params) + + IF ((n_params > 0) .AND. (i_params > 0) .AND. (params(1) < HUGE(0.0_dp))) THEN + IF (i_params == n_params) THEN + CALL xc_f03_func_set_ext_params(xc_func, params) ! this is wrong, but XC's F90-interface is missing the '*' + ELSE + CALL cp_abort(__LOCATION__, & + "LIBXC: Inconsistent number of optional external parameters. (required: "& + &//cp_to_string(n_params)//", given: "//cp_to_string(i_params)//")") + END IF END IF - IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN +! SELECT CASE (func_id) +! CASE (XC_LDA_X) +! CALL xc_f03_lda_x_set_par(xc_func, params(1), NINT(params(2)), params(3)) +! CASE (XC_LDA_C_XALPHA) +! CALL xc_f03_lda_c_xalpha_set_par(xc_func, params(1)) +! CASE (XC_LDA_C_2D_PRM) +! CALL xc_f03_lda_c_2d_prm_set_par(xc_func, params(1)) +! CASE (XC_LDA_C_1D_CSC) +! CALL xc_f03_lda_c_1d_csc_set_par(xc_func, NINT(params(1)), params(2)) +! CASE (XC_LDA_X_1D) +! CALL xc_f03_lda_x_1d_set_par(xc_func, NINT(params(1)), params(2)) +! CASE (XC_GGA_X_LB) +! CALL xc_f03_gga_lb_set_par(xc_func, NINT(params(1)), params(2), params(3), params(4)) +! CASE (XC_MGGA_X_TB09) +! CALL xc_f03_mgga_x_tb09_set_par(xc_func, params(1)) +! CASE (XC_HYB_GGA_XC_HSE03, XC_HYB_GGA_XC_HSE06) +! CALL xc_f03_hyb_gga_xc_hse_set_par(xc_func, params(1), params(2)) +! CASE (XC_HYB_GGA_XC_HJS_PBE, XC_HYB_GGA_XC_HJS_PBE_SOL, & +! XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X, & +! XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, & +! XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X) +! CALL xc_f03_gga_x_hjs_set_par(xc_func, params(1)) +! CASE (XC_GGA_X_WPBEH) +! CALL xc_f03_gga_x_wpbeh_set_par(xc_func, params(1)) +! END SELECT + + IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN no_exc = .FALSE. ELSE no_exc = .TRUE. @@ -557,113 +379,6 @@ END SUBROUTINE xc_libxc_wrap_functional_set_params -! ************************************************************************************************** -!> \brief Wrapper for known buggy functionals. -!> \param func_id ... -!> \param grad_deriv ... -!> \author A. Gloessa (agloess) -! ************************************************************************************************** - SUBROUTINE xc_libxc_wrap_functional_buggy(func_id, grad_deriv) -! -! BugFix information was taken from: -! -! http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_changes -! -! -! corrected with: 2.1.3 and 2.2.3 -! XC_GGA_X_N12, XC_GGA_C_N12, XC_GGA_C_N12_SX, XC_HYB_GGA_X_N12_SX, -! XC_HYB_GGA_XC_O3LYP, XC_HYB_GGA_XC_X3LYP, XC_GGA_X_B88, -! XC_GGA_X_OPTB88_VDW, XC_GGA_X_MB88, XC_GGA_K_LLP, XC_GGA_K_FR_B88, -! XC_GGA_K_THAKKAR -! + all XC_GGA_X_HJS_* -! + all XC_HYB_GGA_XC_HJS_* -! second order derivatives (XC_GGA_X_B88, XC_GGA_X_OPTB88_VDW, -! XC_GGA_X_MB88, XC_GGA_K_LLP, XC_GGA_K_FR_B88, XC_GGA_K_THAKKAR) -! -! corrected with: 3.x.x -! XC_MGGA_X_M11, XC_MGGA_X_M11_L, XC_HYB_MGGA_X_MS2H -! -! -! Note, some variables were redefined between version 2.1.x and 3.x.x! -! -! XC_HYB_MGGA_X_M11 --> XC_MGGA_X_M11 -! XC_MGGA_X_MS2H --> XC_HYB_MGGA_X_MS2H -! - INTEGER, INTENT(IN) :: func_id - INTEGER, INTENT(IN), OPTIONAL :: grad_deriv - - CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_buggy', & - routineP = moduleN//':'//routineN - - CHARACTER(LEN=256) :: func_name - INTEGER :: handle, i, my_grad_deriv, nbuggy - INTEGER, ALLOCATABLE, DIMENSION(:) :: buggy - LOGICAL :: bug - - CALL timeset(routineN, handle) - - bug = .FALSE. - my_grad_deriv = 0 - IF (PRESENT(grad_deriv)) my_grad_deriv = ABS(grad_deriv) - SELECT CASE (libxc_version) -#if ( XC_MAJOR_VERSION == 2) - CASE ("2.1.2", "2.2.2") - IF (my_grad_deriv == 2) THEN - nbuggy = 23; ALLOCATE (buggy(nbuggy)) - buggy(:) = (/XC_GGA_X_N12, XC_GGA_C_N12, & - XC_GGA_C_N12_SX, XC_HYB_GGA_X_N12_SX, XC_HYB_GGA_XC_O3LYP, & - XC_HYB_GGA_XC_X3LYP, XC_GGA_X_B88, XC_GGA_X_OPTB88_VDW, & - XC_GGA_X_MB88, XC_GGA_K_LLP, XC_GGA_K_FR_B88, XC_GGA_K_THAKKAR, & - XC_HYB_MGGA_X_M11, XC_MGGA_X_M11_L, XC_MGGA_X_MS2H, & - XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, & - XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X, XC_HYB_GGA_XC_HJS_PBE, & - XC_HYB_GGA_XC_HJS_PBE_SOL, XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X/) - ELSE - nbuggy = 17; ALLOCATE (buggy(nbuggy)) - buggy(:) = (/XC_GGA_X_N12, XC_GGA_C_N12, & - XC_GGA_C_N12_SX, XC_HYB_GGA_X_N12_SX, XC_HYB_GGA_XC_O3LYP, & - XC_HYB_GGA_XC_X3LYP, & - XC_HYB_MGGA_X_M11, XC_MGGA_X_M11_L, XC_MGGA_X_MS2H, & - XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, & - XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X, XC_HYB_GGA_XC_HJS_PBE, & - XC_HYB_GGA_XC_HJS_PBE_SOL, XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X/) - END IF - CASE ("2.1.3", "2.2.3") - nbuggy = 3; ALLOCATE (buggy(nbuggy)) - buggy(:) = (/XC_HYB_MGGA_X_M11, XC_MGGA_X_M11_L, XC_MGGA_X_MS2H/) #endif - CASE ("3.x.x") - nbuggy = 0 - CASE default - nbuggy = 0 - IF (first_time) THEN - CALL cp_warn(__LOCATION__, & - " This version ("//TRIM(libxc_version)//") of LibXC is new or unknown."// & - " ======== Please check the results carefully. ======== "// & - " More informations on bugfixes can be found at: "// & - " http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_changes"// & - " Calculation continues using unsupported LibXC version. ") - first_time = .FALSE. - END IF - END SELECT - - DO i = 1, nbuggy - IF (func_id == buggy(i)) THEN - bug = .TRUE. - END IF - END DO - - IF (bug) THEN - CALL xc_f90_functional_get_name(func_id, func_name) - CALL cp_abort(__LOCATION__, TRIM(func_name)//": deactivated since buggy in version "// & - TRIM(libxc_version)//" of LibXC.") - END IF - - IF (ALLOCATED(buggy)) DEALLOCATE (buggy) - - CALL timestop(handle) - - END SUBROUTINE xc_libxc_wrap_functional_buggy #endif -#endif END MODULE xc_libxc_wrap Index: src/xc/xc_rho_set_types.F =================================================================== --- src/xc/xc_rho_set_types.F (revision 18252) +++ src/xc/xc_rho_set_types.F (working copy) @@ -1,6 +1,6 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** @@ -767,7 +767,7 @@ END DO CPABORT("Drho collocation not implemented") CASE default - CPABORT("") + CPABORT("Derivatives using PW are not implemented for this 'XC_DERIV'") END SELECT CALL pw_pool_give_back_pw(pw_pool, tmp_g) IF (my_rho_g_local) THEN Index: src/xc_write_output.F =================================================================== --- src/xc_write_output.F (revision 18252) +++ src/xc_write_output.F (working copy) @@ -1,6 +1,6 @@ !--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright (C) 2000 - 2017 CP2K developers group ! +! Copyright (C) 2000 - 2018 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** @@ -10,8 +10,11 @@ USE input_constants, ONLY: xc_none USE input_cp2k_check, ONLY: xc_functionals_expand - USE input_section_types, ONLY: section_vals_get_subs_vals,& + USE input_section_types, ONLY: section_vals_duplicate,& + section_vals_get,& + section_vals_get_subs_vals,& section_vals_get_subs_vals2,& + section_vals_release,& section_vals_type,& section_vals_val_get USE kinds, ONLY: default_string_length @@ -45,10 +48,8 @@ CHARACTER(LEN=10*default_string_length) :: reference CHARACTER(LEN=2*default_string_length) :: shortform CHARACTER(LEN=20) :: tmpStr - CHARACTER(LEN=default_string_length), & - DIMENSION(:), POINTER :: func_name - INTEGER :: ifun, ifunc_name, il, myfun - TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section + INTEGER :: i_rep, ifun, il, myfun, n_rep + TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun, xc_fun_section IF (output_unit > 0) THEN @@ -66,26 +67,24 @@ ifun = ifun+1 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun) IF (.NOT. ASSOCIATED(xc_fun)) EXIT - CALL xc_functional_get_info(xc_fun, & - lsd=lsd, & - reference=reference, & - shortform=shortform, & - ifunc_name=1) - IF (TRIM(xc_fun%section%name) == "LIBXC") THEN - CALL libxc_version_info(tmpStr) - WRITE (output_unit, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), & - ' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))' - WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform) + IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN + CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform) + WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") & + TRIM(xc_fun%section%name) DO il = 1, LEN_TRIM(reference), 67 WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:) END DO - CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name) - DO ifunc_name = 2, SIZE(func_name) - CALL xc_functional_get_info(xc_fun, & - lsd=lsd, & - reference=reference, & - shortform=shortform, & - ifunc_name=ifunc_name) + ELSE + ! LIBXC is the only repeatable functional section - for each we need + ! NOT the single values, but the whole section_vals_type independently + CALL section_vals_get(xc_fun, n_repetition=n_rep) + DO i_rep = 1, n_rep + NULLIFY (libxc_fun) + CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep) + IF (.NOT. ASSOCIATED(libxc_fun)) EXIT + CALL xc_functional_get_info(libxc_fun, lsd=lsd, reference=reference, shortform=shortform) + CALL section_vals_release(libxc_fun) + CALL libxc_version_info(tmpStr) WRITE (output_unit, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), & ' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))' WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform) @@ -93,12 +92,6 @@ WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:) END DO END DO - ELSE - WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") & - TRIM(xc_fun%section%name) - DO il = 1, LEN_TRIM(reference), 67 - WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:) - END DO END IF END DO ELSE Index: tests/QS/regtest-dft-vdw-corr-3/argon11.inp =================================================================== --- tests/QS/regtest-dft-vdw-corr-3/argon11.inp (revision 18252) +++ tests/QS/regtest-dft-vdw-corr-3/argon11.inp (working copy) @@ -23,8 +23,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE + FUNCTIONAL XC_GGA_X_RPW86 &END LIBXC + &LIBXC + FUNCTIONAL XC_GGA_C_PBE + &END LIBXC &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL NON_LOCAL Index: tests/QS/regtest-dft-vdw-corr-3/argon12.inp =================================================================== --- tests/QS/regtest-dft-vdw-corr-3/argon12.inp (revision 18252) +++ tests/QS/regtest-dft-vdw-corr-3/argon12.inp (working copy) @@ -23,8 +23,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE + FUNCTIONAL XC_GGA_X_RPW86 &END LIBXC + &LIBXC + FUNCTIONAL XC_GGA_C_PBE + &END LIBXC &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL NON_LOCAL Index: tests/QS/regtest-dft-vdw-corr-3/argon14.inp =================================================================== --- tests/QS/regtest-dft-vdw-corr-3/argon14.inp (revision 18252) +++ tests/QS/regtest-dft-vdw-corr-3/argon14.inp (working copy) @@ -26,8 +26,11 @@ &END XC_GRID &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE + FUNCTIONAL XC_GGA_X_RPW86 &END LIBXC + &LIBXC + FUNCTIONAL XC_GGA_C_PBE + &END LIBXC &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL NON_LOCAL Index: tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp =================================================================== --- tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp (revision 18252) +++ tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp (working copy) @@ -29,8 +29,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_LDA_X XC_LDA_C_VWN + FUNCTIONAL XC_LDA_X &END LIBXC + &LIBXC + FUNCTIONAL XC_LDA_C_VWN + &END LIBXC &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2_SMOOTH @@ -40,8 +43,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_LDA_X XC_LDA_C_VWN + FUNCTIONAL XC_LDA_X &END LIBXC + &LIBXC + FUNCTIONAL XC_LDA_C_VWN + &END LIBXC &END XC_FUNCTIONAL &END XC &END DFT Index: tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp =================================================================== --- tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp (revision 18252) +++ tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp (working copy) @@ -30,8 +30,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_LDA_X XC_LDA_C_VWN + FUNCTIONAL XC_LDA_X &END LIBXC + &LIBXC + FUNCTIONAL XC_LDA_C_VWN + &END LIBXC &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2_SMOOTH @@ -41,8 +44,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_LDA_X XC_LDA_C_VWN + FUNCTIONAL XC_LDA_X &END LIBXC + &LIBXC + FUNCTIONAL XC_LDA_C_VWN + &END LIBXC &END XC_FUNCTIONAL &END XC &END DFT Index: tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp =================================================================== --- tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp (revision 18252) +++ tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp (working copy) @@ -29,8 +29,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE + FUNCTIONAL XC_GGA_X_PBE &END LIBXC + &LIBXC + FUNCTIONAL XC_GGA_C_PBE + &END LIBXC &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2_SMOOTH @@ -40,8 +43,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE + FUNCTIONAL XC_GGA_X_PBE &END LIBXC + &LIBXC + FUNCTIONAL XC_GGA_C_PBE + &END LIBXC &END XC_FUNCTIONAL &END XC &END DFT Index: tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp =================================================================== --- tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp (revision 18252) +++ tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp (working copy) @@ -30,8 +30,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE + FUNCTIONAL XC_GGA_X_PBE &END LIBXC + &LIBXC + FUNCTIONAL XC_GGA_C_PBE + &END LIBXC &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2_SMOOTH @@ -41,8 +44,11 @@ &XC &XC_FUNCTIONAL &LIBXC - FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE + FUNCTIONAL XC_GGA_X_PBE &END LIBXC + &LIBXC + FUNCTIONAL XC_GGA_C_PBE + &END LIBXC &END XC_FUNCTIONAL &END XC &END DFT