Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: MIT !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : !
9 : ! libgrpp - a library for the evaluation of integrals over
10 : ! generalized relativistic pseudopotentials.
11 : !
12 : ! Copyright (C) 2021-2023 Alexander Oleynichenko
13 : !
14 :
15 : MODULE libgrpp
16 : USE ISO_C_BINDING, ONLY: C_DOUBLE,&
17 : C_INT32_T
18 :
19 : INTEGER(4), PARAMETER :: LIBGRPP_CART_ORDER_DIRAC = 0
20 : INTEGER(4), PARAMETER :: LIBGRPP_CART_ORDER_TURBOMOLE = 1
21 :
22 : INTEGER(4), PARAMETER :: LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE = 0
23 : INTEGER(4), PARAMETER :: LIBGRPP_NUCLEAR_MODEL_CHARGED_BALL = 1
24 : INTEGER(4), PARAMETER :: LIBGRPP_NUCLEAR_MODEL_GAUSSIAN = 2
25 : INTEGER(4), PARAMETER :: LIBGRPP_NUCLEAR_MODEL_FERMI = 3
26 : INTEGER(4), PARAMETER :: LIBGRPP_NUCLEAR_MODEL_FERMI_BUBBLE = 4
27 : INTEGER(4), PARAMETER :: LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE_NUMERICAL = 5
28 :
29 : INTERFACE
30 :
31 : SUBROUTINE libgrpp_init()
32 : ! no arguments
33 : END SUBROUTINE libgrpp_init
34 :
35 : SUBROUTINE libgrpp_finalize()
36 : ! no arguments
37 : END SUBROUTINE libgrpp_finalize
38 :
39 : SUBROUTINE libgrpp_set_default_parameters()
40 : ! no arguments
41 : END SUBROUTINE libgrpp_set_default_parameters
42 :
43 : SUBROUTINE libgrpp_set_radial_tolerance(tolerance)
44 : REAL(8), INTENT(in) :: tolerance
45 :
46 : END SUBROUTINE libgrpp_set_radial_tolerance
47 :
48 : SUBROUTINE libgrpp_set_angular_screening_tolerance(tolerance)
49 : REAL(8), INTENT(in) :: tolerance
50 :
51 : END SUBROUTINE libgrpp_set_angular_screening_tolerance
52 :
53 : SUBROUTINE libgrpp_set_modified_bessel_tolerance(tolerance)
54 : REAL(8), INTENT(in) :: tolerance
55 :
56 : END SUBROUTINE libgrpp_set_modified_bessel_tolerance
57 :
58 : SUBROUTINE libgrpp_set_cartesian_order(order)
59 : INTEGER(4), INTENT(in) :: order
60 :
61 : END SUBROUTINE libgrpp_set_cartesian_order
62 :
63 : SUBROUTINE libgrpp_type1_integrals( &
64 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
65 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
66 : rpp_origin, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, &
67 : matrix &
68 : )
69 : ! shell centered on atom A
70 : REAL(8), DIMENSION(*), INTENT(in) :: origin_A
71 : INTEGER(4), INTENT(in) :: L_A, num_primitives_A
72 : REAL(8), INTENT(in) :: coeffs_A(*), alpha_A(*)
73 : REAL(8), DIMENSION(*), INTENT(in) :: origin_B
74 : INTEGER(4), INTENT(in) :: L_B, num_primitives_B
75 : REAL(8), INTENT(in) :: coeffs_B(*), alpha_B(*)
76 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_origin
77 : INTEGER(4), DIMENSION(*), INTENT(in) :: rpp_num_primitives, rpp_powers
78 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_coeffs, rpp_alpha
79 : REAL(8), DIMENSION(*), INTENT(out) :: matrix
80 :
81 : ! shell centered on atom B
82 : ! pseudopotential expansion
83 : ! output: matrix with PP integrals
84 :
85 : END SUBROUTINE libgrpp_type1_integrals
86 :
87 : SUBROUTINE libgrpp_type2_integrals( &
88 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
89 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
90 : rpp_origin, rpp_ang_momentum, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, &
91 : matrix &
92 : )
93 : ! shell centered on atom A
94 : REAL(8), DIMENSION(*), INTENT(in) :: origin_A
95 : INTEGER(4), INTENT(in) :: L_A, num_primitives_A
96 : REAL(8), INTENT(in) :: coeffs_A(*), alpha_A(*)
97 : REAL(8), DIMENSION(*), INTENT(in) :: origin_B
98 : INTEGER(4), INTENT(in) :: L_B, num_primitives_B
99 : REAL(8), INTENT(in) :: coeffs_B(*), alpha_B(*)
100 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_origin
101 : INTEGER(4), INTENT(in) :: rpp_ang_momentum
102 : INTEGER(4), DIMENSION(*), INTENT(in) :: rpp_num_primitives, rpp_powers
103 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_coeffs, rpp_alpha
104 : REAL(8), DIMENSION(*), INTENT(out) :: matrix
105 :
106 : ! shell centered on atom B
107 : ! pseudopotential expansion
108 : ! output: matrix with PP integrals
109 :
110 : END SUBROUTINE libgrpp_type2_integrals
111 :
112 : SUBROUTINE libgrpp_spin_orbit_integrals( &
113 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
114 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
115 : rpp_origin, rpp_ang_momentum, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, &
116 : so_x_matrix, so_y_matrix, so_z_matrix &
117 : )
118 : ! shell centered on atom A
119 : REAL(8), DIMENSION(*), INTENT(in) :: origin_A
120 : INTEGER(4), INTENT(in) :: L_A, num_primitives_A
121 : REAL(8), INTENT(in) :: coeffs_A(*), alpha_A(*)
122 : REAL(8), DIMENSION(*), INTENT(in) :: origin_B
123 : INTEGER(4), INTENT(in) :: L_B, num_primitives_B
124 : REAL(8), INTENT(in) :: coeffs_B(*), alpha_B(*)
125 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_origin
126 : INTEGER(4), INTENT(in) :: rpp_ang_momentum
127 : INTEGER(4), DIMENSION(*), INTENT(in) :: rpp_num_primitives, rpp_powers
128 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_coeffs, rpp_alpha
129 : REAL(8), DIMENSION(*), INTENT(out) :: so_x_matrix, so_y_matrix, so_z_matrix
130 :
131 : ! shell centered on atom B
132 : ! pseudopotential expansion
133 : ! output: matrices with PP integrals
134 :
135 : END SUBROUTINE libgrpp_spin_orbit_integrals
136 :
137 : SUBROUTINE libgrpp_type1_integrals_gradient( &
138 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
139 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
140 : rpp_origin, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, &
141 : point_3d, grad_arep_x, grad_arep_y, grad_arep_z &
142 : )
143 : ! shell centered on atom A
144 : REAL(8), DIMENSION(*), INTENT(in) :: origin_A
145 : INTEGER(4), INTENT(in) :: L_A, num_primitives_A
146 : REAL(8), INTENT(in) :: coeffs_A(*), alpha_A(*)
147 : REAL(8), DIMENSION(*), INTENT(in) :: origin_B
148 : INTEGER(4), INTENT(in) :: L_B, num_primitives_B
149 : REAL(8), INTENT(in) :: coeffs_B(*), alpha_B(*)
150 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_origin
151 : INTEGER(4), DIMENSION(*), INTENT(in) :: rpp_num_primitives, rpp_powers
152 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_coeffs, rpp_alpha, point_3d
153 : REAL(8), DIMENSION(*), INTENT(out) :: grad_arep_x, grad_arep_y, grad_arep_z
154 :
155 : ! shell centered on atom B
156 : ! pseudopotential expansion
157 : ! differentiation wrt the 3d point (x,y,z)
158 : ! output: matrices d<Int>/dx, d<Int>/dy, d<Int>/dZ
159 :
160 : END SUBROUTINE libgrpp_type1_integrals_gradient
161 :
162 : SUBROUTINE libgrpp_type2_integrals_gradient( &
163 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
164 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
165 : rpp_origin, rpp_ang_momentum, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, &
166 : point_3d, grad_arep_x, grad_arep_y, grad_arep_z &
167 : )
168 : ! shell centered on atom A
169 : REAL(8), DIMENSION(*), INTENT(in) :: origin_A
170 : INTEGER(4), INTENT(in) :: L_A, num_primitives_A
171 : REAL(8), INTENT(in) :: coeffs_A(*), alpha_A(*)
172 : REAL(8), DIMENSION(*), INTENT(in) :: origin_B
173 : INTEGER(4), INTENT(in) :: L_B, num_primitives_B
174 : REAL(8), INTENT(in) :: coeffs_B(*), alpha_B(*)
175 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_origin
176 : INTEGER(4), INTENT(in) :: rpp_ang_momentum
177 : INTEGER(4), DIMENSION(*), INTENT(in) :: rpp_num_primitives, rpp_powers
178 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_coeffs, rpp_alpha, point_3d
179 : REAL(8), DIMENSION(*), INTENT(out) :: grad_arep_x, grad_arep_y, grad_arep_z
180 :
181 : ! shell centered on atom B
182 : ! pseudopotential expansion
183 : ! differentiation wrt the 3d point (x,y,z)
184 : ! output: matrices d<Int>/dx, d<Int>/dy, d<Int>/dZ
185 :
186 : END SUBROUTINE libgrpp_type2_integrals_gradient
187 :
188 : SUBROUTINE libgrpp_spin_orbit_integrals_gradient( &
189 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
190 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
191 : rpp_origin, rpp_ang_momentum, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, &
192 : point_3d, grad_sox_x, grad_sox_y, grad_sox_z, &
193 : grad_soy_x, grad_soy_y, grad_soy_z, &
194 : grad_soz_x, grad_soz_y, grad_soz_z &
195 : )
196 : ! shell centered on atom A
197 : REAL(8), DIMENSION(*), INTENT(in) :: origin_A
198 : INTEGER(4), INTENT(in) :: L_A, num_primitives_A
199 : REAL(8), INTENT(in) :: coeffs_A(*), alpha_A(*)
200 : REAL(8), DIMENSION(*), INTENT(in) :: origin_B
201 : INTEGER(4), INTENT(in) :: L_B, num_primitives_B
202 : REAL(8), INTENT(in) :: coeffs_B(*), alpha_B(*)
203 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_origin
204 : INTEGER(4), INTENT(in) :: rpp_ang_momentum
205 : INTEGER(4), DIMENSION(*), INTENT(in) :: rpp_num_primitives, rpp_powers
206 : REAL(8), DIMENSION(*), INTENT(in) :: rpp_coeffs, rpp_alpha, point_3d
207 : REAL(8), DIMENSION(*), INTENT(out) :: grad_sox_x, grad_sox_y, grad_sox_z, &
208 : grad_soy_x, grad_soy_y, grad_soy_z, &
209 : grad_soz_x, grad_soz_y, grad_soz_z
210 :
211 : ! shell centered on atom B
212 : ! pseudopotential expansion
213 : ! differentiation wrt the 3d point (x,y,z)
214 : ! output: matrices d<SO_x>/dx, d<SO_x>/dy, d<SO_x>/dZ
215 : ! output: matrices d<SO_y>/dx, d<SO_y>/dy, d<SO_y>/dZ
216 : ! output: matrices d<SO_z>/dx, d<SO_z>/dy, d<SO_z>/dZ
217 :
218 : END SUBROUTINE libgrpp_spin_orbit_integrals_gradient
219 :
220 : END INTERFACE
221 :
222 : CONTAINS
223 :
224 : ! **************************************************************************************************
225 : !> \brief ...
226 : !> \param origin_A ...
227 : !> \param L_A ...
228 : !> \param num_primitives_A ...
229 : !> \param coeffs_A ...
230 : !> \param alpha_A ...
231 : !> \param origin_B ...
232 : !> \param L_B ...
233 : !> \param num_primitives_B ...
234 : !> \param coeffs_B ...
235 : !> \param alpha_B ...
236 : !> \param rpp_origin ...
237 : !> \param num_oc_shells ...
238 : !> \param oc_shells_L ...
239 : !> \param oc_shells_J ...
240 : !> \param rpp_num_primitives ...
241 : !> \param rpp_powers ...
242 : !> \param rpp_coeffs ...
243 : !> \param rpp_alpha ...
244 : !> \param oc_shells_num_primitives ...
245 : !> \param oc_shells_coeffs ...
246 : !> \param oc_shells_alpha ...
247 : !> \param arep_matrix ...
248 : !> \param so_x_matrix ...
249 : !> \param so_y_matrix ...
250 : !> \param so_z_matrix ...
251 : ! **************************************************************************************************
252 0 : SUBROUTINE libgrpp_outercore_potential_integrals( &
253 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
254 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
255 : rpp_origin, num_oc_shells, &
256 0 : oc_shells_L, oc_shells_J, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, &
257 0 : oc_shells_num_primitives, oc_shells_coeffs, oc_shells_alpha, &
258 : arep_matrix, so_x_matrix, so_y_matrix, so_z_matrix &
259 : )
260 :
261 : ! shell centered on atom A
262 : REAL(8), INTENT(in) :: origin_A(*)
263 : INTEGER(4), INTENT(in) :: L_A, num_primitives_A
264 : REAL(8), INTENT(in) :: coeffs_A(*), alpha_A(*), origin_B(*)
265 : INTEGER(4), INTENT(in) :: L_B, num_primitives_B
266 : REAL(8), INTENT(in) :: coeffs_B(*), alpha_B(*), rpp_origin(*)
267 : INTEGER(4) :: num_oc_shells
268 : INTEGER(4), INTENT(in) :: oc_shells_L(:), oc_shells_J(:), &
269 : rpp_num_primitives(:), rpp_powers(:, :)
270 : REAL(8), INTENT(in) :: rpp_coeffs(:, :), rpp_alpha(:, :)
271 : INTEGER(4) :: oc_shells_num_primitives(:)
272 : REAL(8) :: oc_shells_coeffs(:, :), &
273 : oc_shells_alpha(:, :)
274 : REAL(8), INTENT(out) :: arep_matrix(*), so_x_matrix(*), &
275 : so_y_matrix(*), so_z_matrix(*)
276 :
277 : INTEGER :: i, j, ncart1, ncart2
278 : INTERFACE
279 : SUBROUTINE libgrpp_outercore_potential_integrals_part_1( &
280 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
281 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
282 : pot_origin, pot_L, pot_J, pot_num_primitives, pot_powers, pot_coeffs, pot_alpha, &
283 : oc_shell_num_primitives, oc_shell_coeffs, oc_shell_alpha, &
284 : arep_matrix, so_x_matrix, so_y_matrix, so_z_matrix) &
285 : BIND(C, name="libgrpp_outercore_potential_integrals_part_1_")
286 : IMPORT :: C_INT32_T, C_DOUBLE
287 : REAL(kind=C_DOUBLE), DIMENSION(*) :: origin_A
288 : INTEGER(kind=C_INT32_T) :: L_A
289 : INTEGER(kind=C_INT32_T) :: num_primitives_A
290 : REAL(kind=C_DOUBLE), DIMENSION(*) :: coeffs_A
291 : REAL(kind=C_DOUBLE), DIMENSION(*) :: alpha_A
292 : REAL(kind=C_DOUBLE), DIMENSION(*) :: origin_B
293 : INTEGER(kind=C_INT32_T) :: L_B
294 : INTEGER(kind=C_INT32_T) :: num_primitives_B
295 : REAL(kind=C_DOUBLE), DIMENSION(*) :: coeffs_B
296 : REAL(kind=C_DOUBLE), DIMENSION(*) :: alpha_B
297 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot_origin
298 : INTEGER(kind=C_INT32_T) :: pot_L
299 : INTEGER(kind=C_INT32_T) :: pot_J
300 : INTEGER(kind=C_INT32_T) :: pot_num_primitives
301 : INTEGER(kind=C_INT32_T), DIMENSION(*) :: pot_powers
302 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot_coeffs
303 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot_alpha
304 : INTEGER(kind=C_INT32_T) :: oc_shell_num_primitives
305 : REAL(kind=C_DOUBLE), DIMENSION(*) :: oc_shell_coeffs
306 : REAL(kind=C_DOUBLE), DIMENSION(*) :: oc_shell_alpha
307 : REAL(kind=C_DOUBLE), DIMENSION(*) :: arep_matrix
308 : REAL(kind=C_DOUBLE), DIMENSION(*) :: so_x_matrix
309 : REAL(kind=C_DOUBLE), DIMENSION(*) :: so_y_matrix
310 : REAL(kind=C_DOUBLE), DIMENSION(*) :: so_z_matrix
311 : END SUBROUTINE libgrpp_outercore_potential_integrals_part_1
312 : END INTERFACE
313 : INTERFACE
314 : SUBROUTINE libgrpp_outercore_potential_integrals_part_2( &
315 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
316 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
317 : pot_origin, oc_shell_1_L, oc_shell_1_J, &
318 : pot1_num_primitives, pot1_powers, pot1_coeffs, pot1_alpha, &
319 : oc_shell_1_num_primitives, oc_shell_1_coeffs, oc_shell_1_alpha, &
320 : oc_shell_2_L, oc_shell_2_J, pot2_num_primitives, pot2_powers, pot2_coeffs, &
321 : pot2_alpha, oc_shell_2_num_primitives, oc_shell_2_coeffs, oc_shell_2_alpha, &
322 : arep_matrix, so_x_matrix, so_y_matrix, so_z_matrix) &
323 : BIND(C, name="libgrpp_outercore_potential_integrals_part_2_")
324 : IMPORT :: C_INT32_T, C_DOUBLE
325 : REAL(kind=C_DOUBLE), DIMENSION(*) :: origin_A
326 : INTEGER(kind=C_INT32_T) :: L_A
327 : INTEGER(kind=C_INT32_T) :: num_primitives_A
328 : REAL(kind=C_DOUBLE), DIMENSION(*) :: coeffs_A
329 : REAL(kind=C_DOUBLE), DIMENSION(*) :: alpha_A
330 : REAL(kind=C_DOUBLE), DIMENSION(*) :: origin_B
331 : INTEGER(kind=C_INT32_T) :: L_B
332 : INTEGER(kind=C_INT32_T) :: num_primitives_B
333 : REAL(kind=C_DOUBLE), DIMENSION(*) :: coeffs_B
334 : REAL(kind=C_DOUBLE), DIMENSION(*) :: alpha_B
335 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot_origin
336 : INTEGER(kind=C_INT32_T) :: oc_shell_1_L
337 : INTEGER(kind=C_INT32_T) :: oc_shell_1_J
338 : INTEGER(kind=C_INT32_T) :: pot1_num_primitives
339 : INTEGER(kind=C_INT32_T), DIMENSION(*) :: pot1_powers
340 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot1_coeffs
341 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot1_alpha
342 : INTEGER(kind=C_INT32_T) :: oc_shell_1_num_primitives
343 : REAL(kind=C_DOUBLE), DIMENSION(*) :: oc_shell_1_coeffs
344 : REAL(kind=C_DOUBLE), DIMENSION(*) :: oc_shell_1_alpha
345 : INTEGER(kind=C_INT32_T) :: oc_shell_2_L
346 : INTEGER(kind=C_INT32_T) :: oc_shell_2_J
347 : INTEGER(kind=C_INT32_T) :: pot2_num_primitives
348 : INTEGER(kind=C_INT32_T), DIMENSION(*) :: pot2_powers
349 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot2_coeffs
350 : REAL(kind=C_DOUBLE), DIMENSION(*) :: pot2_alpha
351 : INTEGER(kind=C_INT32_T) :: oc_shell_2_num_primitives
352 : REAL(kind=C_DOUBLE), DIMENSION(*) :: oc_shell_2_coeffs
353 : REAL(kind=C_DOUBLE), DIMENSION(*) :: oc_shell_2_alpha
354 : REAL(kind=C_DOUBLE), DIMENSION(*) :: arep_matrix
355 : REAL(kind=C_DOUBLE), DIMENSION(*) :: so_x_matrix
356 : REAL(kind=C_DOUBLE), DIMENSION(*) :: so_y_matrix
357 : REAL(kind=C_DOUBLE), DIMENSION(*) :: so_z_matrix
358 : END SUBROUTINE libgrpp_outercore_potential_integrals_part_2
359 : END INTERFACE
360 :
361 : ! shell centered on atom B
362 : ! pseudopotential expansion
363 : ! outercore shells
364 : ! output: matrices with PP integrals
365 : ! local variables
366 :
367 0 : ncart1 = (L_A + 1)*(L_A + 2)/2
368 0 : ncart2 = (L_B + 1)*(L_B + 2)/2
369 :
370 0 : arep_matrix(1:ncart1*ncart2) = 0.0d0
371 0 : so_x_matrix(1:ncart1*ncart2) = 0.0d0
372 0 : so_y_matrix(1:ncart1*ncart2) = 0.0d0
373 0 : so_z_matrix(1:ncart1*ncart2) = 0.0d0
374 :
375 : ! the first non-local term:
376 : ! \sum_{nlj} U*|nlj><nlj| + |nlj><nlj|*U
377 0 : DO i = 1, num_oc_shells
378 : CALL libgrpp_outercore_potential_integrals_part_1( &
379 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
380 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
381 : rpp_origin, oc_shells_L(i), oc_shells_J(i), &
382 : rpp_num_primitives(i), rpp_powers(i, :), rpp_coeffs(i, :), rpp_alpha(i, :), &
383 : oc_shells_num_primitives(i), oc_shells_coeffs(i, :), oc_shells_alpha(i, :), &
384 : arep_matrix, so_x_matrix, so_y_matrix, so_z_matrix &
385 0 : )
386 : END DO
387 :
388 : ! the second non-local term:
389 : ! \sum_{nlj,n'lj} |nlj><nlj| U |n'lj><n'lj|
390 0 : DO i = 1, num_oc_shells
391 0 : DO j = 1, num_oc_shells
392 :
393 : CALL libgrpp_outercore_potential_integrals_part_2( &
394 : origin_A, L_A, num_primitives_A, coeffs_A, alpha_A, &
395 : origin_B, L_B, num_primitives_B, coeffs_B, alpha_B, &
396 : rpp_origin, &
397 : oc_shells_L(i), oc_shells_J(i), &
398 : rpp_num_primitives(i), rpp_powers(i, :), rpp_coeffs(i, :), rpp_alpha(i, :), &
399 : oc_shells_num_primitives(i), oc_shells_coeffs(i, :), oc_shells_alpha(i, :), &
400 : oc_shells_L(j), oc_shells_J(j), &
401 : rpp_num_primitives(j), rpp_powers(j, :), rpp_coeffs(j, :), rpp_alpha(j, :), &
402 : oc_shells_num_primitives(j), oc_shells_coeffs(j, :), oc_shells_alpha(j, :), &
403 : arep_matrix, so_x_matrix, so_y_matrix, so_z_matrix &
404 0 : )
405 :
406 : END DO
407 : END DO
408 :
409 0 : END SUBROUTINE libgrpp_outercore_potential_integrals
410 : END MODULE libgrpp
411 :
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