Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that builds the projection of MO in RTP section of the input
10 : !> \author Guillaume Le Breton 04.2023
11 : ! **************************************************************************************************
12 : MODULE input_cp2k_projection_rtp
13 :
14 : USE cp_output_handling, ONLY: cp_print_key_section_create
15 : USE input_keyword_types, ONLY: keyword_create,&
16 : keyword_release,&
17 : keyword_type
18 : USE input_section_types, ONLY: section_add_keyword,&
19 : section_add_subsection,&
20 : section_create,&
21 : section_release,&
22 : section_type
23 : USE input_val_types, ONLY: integer_t
24 : #include "./base/base_uses.f90"
25 :
26 : IMPLICIT NONE
27 : PRIVATE
28 :
29 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_projection_rtp'
30 :
31 : PUBLIC :: create_projection_rtp_section
32 :
33 : CONTAINS
34 :
35 : ! **************************************************************************************************
36 : !> \brief creates the section for time dependent projection of the MOs
37 : !> \param section ...
38 : !> \author Guillaume Le Breton
39 : ! **************************************************************************************************
40 9560 : SUBROUTINE create_projection_rtp_section(section)
41 : TYPE(section_type), POINTER :: section
42 :
43 : TYPE(keyword_type), POINTER :: keyword
44 : TYPE(section_type), POINTER :: subsection
45 :
46 9560 : CPASSERT(.NOT. ASSOCIATED(section))
47 : CALL section_create(section, __LOCATION__, name="PROJECTION_MO", &
48 : description="Projects the Time Dependent (TD) MO "// &
49 : "coefficients to reference ones. You can define "// &
50 : "several sections like this to project the TD-MOs "// &
51 : "on different reference MOs. Note that each section "// &
52 : "projects from one spin of the TD MOs (TD_MO_INDEX) to "// &
53 : "one spin of the reference MOs (REF_MO_INDEX).", &
54 : n_keywords=7, n_subsections=1, &
55 9560 : repeats=.TRUE.)
56 :
57 9560 : NULLIFY (keyword, subsection)
58 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATE_REF", &
59 : description="In the case of Ehrenfest dynamics, the atomic basis set is evolving with time. "// &
60 : "The reference MO can either be understood as a spatial-dependent wave-function which is "// &
61 : "time-independent or to be 'attached' with respect to the nuclei position, and "// &
62 : "thus evolve in space as the nuclei move. For the first case, set this variable to TRUE. "// &
63 : "Note that in this case, you shall have enough atomic orbital across the whole space to "// &
64 : "describe this MO as the nuclei will move and may leave the space where the MO is defined. "// &
65 : "For the second case, set to FALSE (default). Note that in this case, if the nuclei undergo "// &
66 : "dramatic changes (dissociation for instance) then this definition may make no longer sense.", &
67 : usage="PROPAGATE_REF .TRUE.", &
68 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
69 9560 : repeats=.FALSE.)
70 9560 : CALL section_add_keyword(section, keyword)
71 9560 : CALL keyword_release(keyword)
72 :
73 : CALL keyword_create(keyword, __LOCATION__, name="REF_MO_FILE_NAME", &
74 : description="Name of the wavefunction file to read the reference MO from. "// &
75 : "If no file is specified, the default is to use DFT%WFN_RESTART_FILE_NAME. "// &
76 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
77 : "It is important that the number of spin channels of the reference matches the "// &
78 : "type of propagation calculation you are performing (1 for restricted KS, and 2 "// &
79 : "for UKS/LSD.", &
80 : usage="REF_MO_FILE_NAME <FILENAME>", &
81 9560 : default_lc_val="DEFAULT")
82 9560 : CALL section_add_keyword(section, keyword)
83 9560 : CALL keyword_release(keyword)
84 :
85 : CALL keyword_create(keyword, __LOCATION__, name="REF_MO_INDEX", &
86 : description="Indexes of the reference MO read from the .wfn reference file (see REF_MO_FILE_NAME). "// &
87 : "Set to -1 to project on all the MO available. "// &
88 : "One file will be generated per index defined.", &
89 : usage="REF_MO_INDEX 1 2", &
90 : default_i_vals=[1], &
91 9560 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
92 9560 : CALL section_add_keyword(section, keyword)
93 9560 : CALL keyword_release(keyword)
94 :
95 : CALL keyword_create(keyword, __LOCATION__, name="REF_MO_SPIN", &
96 : description="Spin of the reference MOs to consider. "// &
97 : "1 for ALPHA and 2 for BETA spin respectively. "// &
98 : "If the reference MO is spin independent this key is not used.", &
99 : usage="REF_MO_SPIN 1", &
100 : default_i_val=1, &
101 9560 : n_var=1, type_of_var=integer_t, repeats=.FALSE.)
102 :
103 9560 : CALL section_add_keyword(section, keyword)
104 9560 : CALL keyword_release(keyword)
105 :
106 : CALL keyword_create(keyword, __LOCATION__, name="REF_ADD_LUMO", &
107 : description="If the reference MOs include more empty states that are not propagated, "// &
108 : "using this keyword it is possible to read them as well and thus compute the corresponding projection. ", &
109 : usage="REF_ADD_LUMO 10", &
110 : default_i_val=0, &
111 9560 : n_var=1, type_of_var=integer_t, repeats=.FALSE.)
112 :
113 9560 : CALL section_add_keyword(section, keyword)
114 9560 : CALL keyword_release(keyword)
115 :
116 : CALL keyword_create(keyword, __LOCATION__, name="SUM_ON_ALL_REF", &
117 : description="Set to .TRUE. in order to sum all the projections done "// &
118 : "over the required MO_REF_INDEX for each TD MOs. "// &
119 : "Only one file will be generated containing the results for every MO_TD_INDEX.", &
120 : usage="SUM_ON_ALL_REF .TRUE.", &
121 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
122 9560 : repeats=.FALSE.)
123 9560 : CALL section_add_keyword(section, keyword)
124 9560 : CALL keyword_release(keyword)
125 :
126 : CALL keyword_create(keyword, __LOCATION__, name="TD_MO_INDEX", &
127 : description="Indexes of the time dependent MOs to project on the reference MOs. "// &
128 : "Set to -1 to project on all the TD MOs.", &
129 : usage="TD_MO_INDEX 1 2", &
130 : default_i_vals=[1], &
131 9560 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
132 9560 : CALL section_add_keyword(section, keyword)
133 9560 : CALL keyword_release(keyword)
134 :
135 : CALL keyword_create(keyword, __LOCATION__, name="TD_MO_SPIN", &
136 : description="Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. "// &
137 : "If the TD calculation is spin independent this key is not used.", &
138 : usage="TD_MO_SPIN 1", &
139 : default_i_val=1, &
140 9560 : n_var=1, type_of_var=integer_t)
141 9560 : CALL section_add_keyword(section, keyword)
142 9560 : CALL keyword_release(keyword)
143 :
144 : CALL keyword_create(keyword, __LOCATION__, name="SUM_ON_ALL_TD", &
145 : description="Set to .TRUE. in order to sum the projection done over all on TD MOs on the required MO_REF_INDEX. "// &
146 : "One file per MO_REF_INDEX will be generated. "// &
147 : "Combining SUM_ON_ALL_TD and SUM_ON_ALL_REF lead to one file one projection: "// &
148 : "the population of all the defined TD_MO_INDEX over the reference MO_REF_INDEX per time step required.", &
149 : usage="SUM_ON_ALL_TD .TRUE.", &
150 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
151 9560 : repeats=.FALSE.)
152 9560 : CALL section_add_keyword(section, keyword)
153 9560 : CALL keyword_release(keyword)
154 :
155 : ! The results for different time step are stored in the same file by default:
156 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="PRINT", &
157 : description="How to print the MO projection", &
158 : common_iter_levels=999999999, &
159 9560 : filename="PROJ_MO")
160 9560 : CALL section_add_subsection(section, subsection)
161 9560 : CALL section_release(subsection)
162 :
163 9560 : END SUBROUTINE create_projection_rtp_section
164 :
165 : END MODULE input_cp2k_projection_rtp
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