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: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> - 02.2004 flexible normalization of basis sets [jgh]
11 : !> - 07.2014 Add a set of contraction coefficient that only work on active
12 : !> functions
13 : !> \author Matthias Krack (04.07.2000)
14 : ! **************************************************************************************************
15 : MODULE basis_set_types
16 :
17 : USE ai_coulomb, ONLY: coulomb2
18 : USE bibliography, ONLY: VandeVondele2007,&
19 : cite_reference
20 : USE cp_linked_list_input, ONLY: cp_sll_val_next,&
21 : cp_sll_val_type
22 : USE cp_parser_methods, ONLY: parser_get_object,&
23 : parser_search_string
24 : USE cp_parser_types, ONLY: cp_parser_type,&
25 : parser_create,&
26 : parser_release
27 : USE input_section_types, ONLY: section_vals_list_get,&
28 : section_vals_type,&
29 : section_vals_val_get
30 : USE input_val_types, ONLY: val_get,&
31 : val_type
32 : USE kinds, ONLY: default_path_length,&
33 : default_string_length,&
34 : dp
35 : USE mathconstants, ONLY: dfac,&
36 : pi
37 : USE memory_utilities, ONLY: reallocate
38 : USE message_passing, ONLY: mp_para_env_type
39 : USE orbital_pointers, ONLY: coset,&
40 : indco,&
41 : init_orbital_pointers,&
42 : nco,&
43 : ncoset,&
44 : nso,&
45 : nsoset
46 : USE orbital_symbols, ONLY: cgf_symbol,&
47 : sgf_symbol
48 : USE orbital_transformation_matrices, ONLY: init_spherical_harmonics,&
49 : orbtramat
50 : USE sto_ng, ONLY: get_sto_ng
51 : USE string_utilities, ONLY: integer_to_string,&
52 : remove_word,&
53 : uppercase
54 : USE util, ONLY: sort
55 : #include "../base/base_uses.f90"
56 :
57 : IMPLICIT NONE
58 :
59 : PRIVATE
60 :
61 : ! Global parameters (only in this module)
62 :
63 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'basis_set_types'
64 :
65 : ! basis set sort criteria
66 : INTEGER, PARAMETER, PUBLIC :: basis_sort_default = 0, &
67 : basis_sort_zet = 1
68 :
69 : ! **************************************************************************************************
70 : ! Define the Gaussian-type orbital basis set type
71 :
72 : TYPE gto_basis_set_type
73 : !MK PRIVATE
74 : CHARACTER(LEN=default_string_length) :: name = ""
75 : CHARACTER(LEN=default_string_length) :: aliases = ""
76 : REAL(KIND=dp) :: kind_radius = 0.0_dp
77 : REAL(KIND=dp) :: short_kind_radius = 0.0_dp
78 : INTEGER :: norm_type = -1
79 : INTEGER :: ncgf = -1, nset = -1, nsgf = -1
80 : CHARACTER(LEN=12), DIMENSION(:), POINTER :: cgf_symbol => NULL()
81 : CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol => NULL()
82 : REAL(KIND=dp), DIMENSION(:), POINTER :: norm_cgf => NULL(), set_radius => NULL()
83 : INTEGER, DIMENSION(:), POINTER :: lmax => NULL(), lmin => NULL(), &
84 : lx => NULL(), ly => NULL(), lz => NULL(), &
85 : m => NULL(), ncgf_set => NULL(), &
86 : npgf => NULL(), nsgf_set => NULL(), nshell => NULL()
87 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: cphi => NULL(), pgf_radius => NULL(), sphi => NULL(), &
88 : scon => NULL(), zet => NULL()
89 : INTEGER, DIMENSION(:, :), POINTER :: first_cgf => NULL(), first_sgf => NULL(), l => NULL(), &
90 : last_cgf => NULL(), last_sgf => NULL(), n => NULL()
91 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc => NULL()
92 : END TYPE gto_basis_set_type
93 :
94 : TYPE gto_basis_set_p_type
95 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set => NULL()
96 : END TYPE gto_basis_set_p_type
97 :
98 : ! **************************************************************************************************
99 : ! Define the Slater-type orbital basis set type
100 :
101 : TYPE sto_basis_set_type
102 : PRIVATE
103 : CHARACTER(LEN=default_string_length) :: name = ""
104 : INTEGER :: nshell = -1
105 : CHARACTER(LEN=6), DIMENSION(:), POINTER :: symbol => NULL()
106 : INTEGER, DIMENSION(:), POINTER :: nq => NULL(), lq => NULL()
107 : REAL(KIND=dp), DIMENSION(:), POINTER :: zet => NULL()
108 : END TYPE sto_basis_set_type
109 :
110 : ! **************************************************************************************************
111 : INTERFACE read_gto_basis_set
112 : MODULE PROCEDURE read_gto_basis_set1, read_gto_basis_set2
113 : END INTERFACE
114 : ! **************************************************************************************************
115 :
116 : ! Public subroutines
117 : PUBLIC :: allocate_gto_basis_set, &
118 : deallocate_gto_basis_set, &
119 : get_gto_basis_set, &
120 : init_aux_basis_set, &
121 : init_cphi_and_sphi, &
122 : init_orb_basis_set, &
123 : read_gto_basis_set, &
124 : copy_gto_basis_set, &
125 : create_primitive_basis_set, &
126 : combine_basis_sets, &
127 : set_gto_basis_set, &
128 : sort_gto_basis_set, &
129 : write_gto_basis_set, &
130 : write_orb_basis_set
131 :
132 : PUBLIC :: allocate_sto_basis_set, &
133 : read_sto_basis_set, &
134 : create_gto_from_sto_basis, &
135 : deallocate_sto_basis_set, &
136 : set_sto_basis_set, &
137 : srules
138 :
139 : ! Public data types
140 : PUBLIC :: gto_basis_set_p_type, &
141 : gto_basis_set_type, &
142 : sto_basis_set_type
143 :
144 : CONTAINS
145 :
146 : ! **************************************************************************************************
147 : !> \brief ...
148 : !> \param gto_basis_set ...
149 : ! **************************************************************************************************
150 21074 : SUBROUTINE allocate_gto_basis_set(gto_basis_set)
151 :
152 : ! Allocate a Gaussian-type orbital (GTO) basis set data set.
153 :
154 : ! - Creation (26.10.2000,MK)
155 :
156 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
157 :
158 21074 : CALL deallocate_gto_basis_set(gto_basis_set)
159 :
160 21074 : ALLOCATE (gto_basis_set)
161 :
162 21074 : END SUBROUTINE allocate_gto_basis_set
163 :
164 : ! **************************************************************************************************
165 : !> \brief ...
166 : !> \param gto_basis_set ...
167 : ! **************************************************************************************************
168 42456 : SUBROUTINE deallocate_gto_basis_set(gto_basis_set)
169 :
170 : ! Deallocate a Gaussian-type orbital (GTO) basis set data set.
171 :
172 : ! - Creation (03.11.2000,MK)
173 :
174 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
175 :
176 42456 : IF (ASSOCIATED(gto_basis_set)) THEN
177 21382 : IF (ASSOCIATED(gto_basis_set%cgf_symbol)) DEALLOCATE (gto_basis_set%cgf_symbol)
178 21382 : IF (ASSOCIATED(gto_basis_set%sgf_symbol)) DEALLOCATE (gto_basis_set%sgf_symbol)
179 21382 : IF (ASSOCIATED(gto_basis_set%norm_cgf)) DEALLOCATE (gto_basis_set%norm_cgf)
180 21382 : IF (ASSOCIATED(gto_basis_set%set_radius)) DEALLOCATE (gto_basis_set%set_radius)
181 21382 : IF (ASSOCIATED(gto_basis_set%lmax)) DEALLOCATE (gto_basis_set%lmax)
182 21382 : IF (ASSOCIATED(gto_basis_set%lmin)) DEALLOCATE (gto_basis_set%lmin)
183 21382 : IF (ASSOCIATED(gto_basis_set%lx)) DEALLOCATE (gto_basis_set%lx)
184 21382 : IF (ASSOCIATED(gto_basis_set%ly)) DEALLOCATE (gto_basis_set%ly)
185 21382 : IF (ASSOCIATED(gto_basis_set%lz)) DEALLOCATE (gto_basis_set%lz)
186 21382 : IF (ASSOCIATED(gto_basis_set%m)) DEALLOCATE (gto_basis_set%m)
187 21382 : IF (ASSOCIATED(gto_basis_set%ncgf_set)) DEALLOCATE (gto_basis_set%ncgf_set)
188 21382 : IF (ASSOCIATED(gto_basis_set%npgf)) DEALLOCATE (gto_basis_set%npgf)
189 21382 : IF (ASSOCIATED(gto_basis_set%nsgf_set)) DEALLOCATE (gto_basis_set%nsgf_set)
190 21382 : IF (ASSOCIATED(gto_basis_set%nshell)) DEALLOCATE (gto_basis_set%nshell)
191 21382 : IF (ASSOCIATED(gto_basis_set%cphi)) DEALLOCATE (gto_basis_set%cphi)
192 21382 : IF (ASSOCIATED(gto_basis_set%pgf_radius)) DEALLOCATE (gto_basis_set%pgf_radius)
193 21382 : IF (ASSOCIATED(gto_basis_set%sphi)) DEALLOCATE (gto_basis_set%sphi)
194 21382 : IF (ASSOCIATED(gto_basis_set%scon)) DEALLOCATE (gto_basis_set%scon)
195 21382 : IF (ASSOCIATED(gto_basis_set%zet)) DEALLOCATE (gto_basis_set%zet)
196 21382 : IF (ASSOCIATED(gto_basis_set%first_cgf)) DEALLOCATE (gto_basis_set%first_cgf)
197 21382 : IF (ASSOCIATED(gto_basis_set%first_sgf)) DEALLOCATE (gto_basis_set%first_sgf)
198 21382 : IF (ASSOCIATED(gto_basis_set%l)) DEALLOCATE (gto_basis_set%l)
199 21382 : IF (ASSOCIATED(gto_basis_set%last_cgf)) DEALLOCATE (gto_basis_set%last_cgf)
200 21382 : IF (ASSOCIATED(gto_basis_set%last_sgf)) DEALLOCATE (gto_basis_set%last_sgf)
201 21382 : IF (ASSOCIATED(gto_basis_set%n)) DEALLOCATE (gto_basis_set%n)
202 21382 : IF (ASSOCIATED(gto_basis_set%gcc)) DEALLOCATE (gto_basis_set%gcc)
203 21382 : DEALLOCATE (gto_basis_set)
204 : END IF
205 42456 : END SUBROUTINE deallocate_gto_basis_set
206 :
207 : ! **************************************************************************************************
208 : !> \brief ...
209 : !> \param basis_set_in ...
210 : !> \param basis_set_out ...
211 : ! **************************************************************************************************
212 2956 : SUBROUTINE copy_gto_basis_set(basis_set_in, basis_set_out)
213 :
214 : ! Copy a Gaussian-type orbital (GTO) basis set data set.
215 :
216 : TYPE(gto_basis_set_type), INTENT(IN) :: basis_set_in
217 : TYPE(gto_basis_set_type), POINTER :: basis_set_out
218 :
219 : INTEGER :: maxco, maxpgf, maxshell, ncgf, nset, nsgf
220 :
221 2956 : CALL allocate_gto_basis_set(basis_set_out)
222 :
223 2956 : basis_set_out%name = basis_set_in%name
224 2956 : basis_set_out%aliases = basis_set_in%aliases
225 2956 : basis_set_out%kind_radius = basis_set_in%kind_radius
226 2956 : basis_set_out%norm_type = basis_set_in%norm_type
227 2956 : basis_set_out%nset = basis_set_in%nset
228 2956 : basis_set_out%ncgf = basis_set_in%ncgf
229 2956 : basis_set_out%nsgf = basis_set_in%nsgf
230 2956 : nset = basis_set_in%nset
231 2956 : ncgf = basis_set_in%ncgf
232 2956 : nsgf = basis_set_in%nsgf
233 8868 : ALLOCATE (basis_set_out%cgf_symbol(ncgf))
234 8868 : ALLOCATE (basis_set_out%sgf_symbol(nsgf))
235 47620 : basis_set_out%cgf_symbol = basis_set_in%cgf_symbol
236 42472 : basis_set_out%sgf_symbol = basis_set_in%sgf_symbol
237 8868 : ALLOCATE (basis_set_out%norm_cgf(ncgf))
238 47620 : basis_set_out%norm_cgf = basis_set_in%norm_cgf
239 8868 : ALLOCATE (basis_set_out%set_radius(nset))
240 11822 : basis_set_out%set_radius = basis_set_in%set_radius
241 26604 : ALLOCATE (basis_set_out%lmax(nset), basis_set_out%lmin(nset), basis_set_out%npgf(nset), basis_set_out%nshell(nset))
242 11822 : basis_set_out%lmax = basis_set_in%lmax
243 11822 : basis_set_out%lmin = basis_set_in%lmin
244 11822 : basis_set_out%npgf = basis_set_in%npgf
245 11822 : basis_set_out%nshell = basis_set_in%nshell
246 26604 : ALLOCATE (basis_set_out%lx(ncgf), basis_set_out%ly(ncgf), basis_set_out%lz(ncgf), basis_set_out%m(nsgf))
247 47620 : basis_set_out%lx = basis_set_in%lx
248 47620 : basis_set_out%ly = basis_set_in%ly
249 47620 : basis_set_out%lz = basis_set_in%lz
250 42472 : basis_set_out%m = basis_set_in%m
251 14780 : ALLOCATE (basis_set_out%ncgf_set(nset), basis_set_out%nsgf_set(nset))
252 11822 : basis_set_out%ncgf_set = basis_set_in%ncgf_set
253 11822 : basis_set_out%nsgf_set = basis_set_in%nsgf_set
254 2956 : maxco = SIZE(basis_set_in%cphi, 1)
255 29560 : ALLOCATE (basis_set_out%cphi(maxco, ncgf), basis_set_out%sphi(maxco, nsgf), basis_set_out%scon(maxco, nsgf))
256 1241064 : basis_set_out%cphi = basis_set_in%cphi
257 1044336 : basis_set_out%sphi = basis_set_in%sphi
258 1044336 : basis_set_out%scon = basis_set_in%scon
259 11822 : maxpgf = MAXVAL(basis_set_in%npgf)
260 20692 : ALLOCATE (basis_set_out%pgf_radius(maxpgf, nset), basis_set_out%zet(maxpgf, nset))
261 44774 : basis_set_out%pgf_radius = basis_set_in%pgf_radius
262 44774 : basis_set_out%zet = basis_set_in%zet
263 11822 : maxshell = MAXVAL(basis_set_in%nshell)
264 20692 : ALLOCATE (basis_set_out%first_cgf(maxshell, nset), basis_set_out%first_sgf(maxshell, nset))
265 20692 : ALLOCATE (basis_set_out%last_cgf(maxshell, nset), basis_set_out%last_sgf(maxshell, nset))
266 32100 : basis_set_out%first_cgf = basis_set_in%first_cgf
267 32100 : basis_set_out%first_sgf = basis_set_in%first_sgf
268 32100 : basis_set_out%last_cgf = basis_set_in%last_cgf
269 32100 : basis_set_out%last_sgf = basis_set_in%last_sgf
270 20692 : ALLOCATE (basis_set_out%n(maxshell, nset), basis_set_out%l(maxshell, nset))
271 32100 : basis_set_out%n = basis_set_in%n
272 32100 : basis_set_out%l = basis_set_in%l
273 14780 : ALLOCATE (basis_set_out%gcc(maxpgf, maxshell, nset))
274 115342 : basis_set_out%gcc = basis_set_in%gcc
275 :
276 2956 : END SUBROUTINE copy_gto_basis_set
277 :
278 : ! **************************************************************************************************
279 : !> \brief ...
280 : !> \param basis_set ...
281 : !> \param pbasis ...
282 : !> \param lmax ...
283 : ! **************************************************************************************************
284 70 : SUBROUTINE create_primitive_basis_set(basis_set, pbasis, lmax)
285 :
286 : ! Create a primitives only basis set
287 :
288 : TYPE(gto_basis_set_type), INTENT(IN) :: basis_set
289 : TYPE(gto_basis_set_type), POINTER :: pbasis
290 : INTEGER, INTENT(IN), OPTIONAL :: lmax
291 :
292 : INTEGER :: i, ico, ip, ipgf, iset, ishell, l, lm, &
293 : lshell, m, maxco, mpgf, nc, ncgf, ns, &
294 : nset, nsgf
295 70 : INTEGER, ALLOCATABLE, DIMENSION(:) :: nindex, nprim
296 : REAL(KIND=dp) :: zet0
297 70 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: zet, zeta
298 :
299 240 : mpgf = SUM(basis_set%npgf)
300 240 : lm = MAXVAL(basis_set%lmax)
301 770 : ALLOCATE (zet(mpgf, 0:lm), zeta(mpgf, lm + 1), nindex(mpgf), nprim(0:lm))
302 2320 : zet = 0.0_dp
303 2320 : zeta = 0.0_dp
304 270 : DO l = 0, lm
305 200 : ip = 0
306 734 : DO iset = 1, basis_set%nset
307 734 : IF (basis_set%lmin(iset) <= l .AND. basis_set%lmax(iset) >= l) THEN
308 964 : DO ipgf = 1, basis_set%npgf(iset)
309 764 : ip = ip + 1
310 964 : zet(ip, l) = basis_set%zet(ipgf, iset)
311 : END DO
312 : END IF
313 : END DO
314 270 : nprim(l) = ip
315 : END DO
316 :
317 : ! sort exponents
318 270 : DO l = 0, lm
319 964 : zet(1:nprim(l), l) = -zet(1:nprim(l), l)
320 200 : CALL sort(zet(1:nprim(l), l), nprim(l), nindex)
321 : ! remove duplicates
322 200 : ip = 0
323 200 : zet0 = 0.0_dp
324 964 : DO i = 1, nprim(l)
325 964 : IF (ABS(zet0 - zet(i, l)) > 1.e-6_dp) THEN
326 764 : ip = ip + 1
327 764 : zeta(ip, l + 1) = zet(i, l)
328 : END IF
329 : END DO
330 200 : nprim(l) = ip
331 : !
332 1034 : zeta(1:ip, l + 1) = -zeta(1:ip, l + 1)
333 : END DO
334 :
335 70 : CALL allocate_gto_basis_set(pbasis)
336 :
337 70 : IF (PRESENT(lmax)) THEN
338 : ! if requested, reduce max l val
339 16 : lm = MIN(lm, lmax)
340 : END IF
341 :
342 70 : pbasis%name = basis_set%name//"_primitive"
343 70 : pbasis%kind_radius = basis_set%kind_radius
344 70 : pbasis%short_kind_radius = basis_set%short_kind_radius
345 70 : pbasis%norm_type = basis_set%norm_type
346 70 : nset = lm + 1
347 70 : pbasis%nset = nset
348 420 : ALLOCATE (pbasis%lmax(nset), pbasis%lmin(nset), pbasis%npgf(nset), pbasis%nshell(nset))
349 228 : DO iset = 1, nset
350 158 : pbasis%lmax(iset) = iset - 1
351 158 : pbasis%lmin(iset) = iset - 1
352 158 : pbasis%npgf(iset) = nprim(iset - 1)
353 228 : pbasis%nshell(iset) = nprim(iset - 1)
354 : END DO
355 70 : pbasis%ncgf = 0
356 70 : pbasis%nsgf = 0
357 228 : DO l = 0, lm
358 158 : pbasis%ncgf = pbasis%ncgf + nprim(l)*((l + 1)*(l + 2))/2
359 228 : pbasis%nsgf = pbasis%nsgf + nprim(l)*(2*l + 1)
360 : END DO
361 270 : mpgf = MAXVAL(nprim)
362 280 : ALLOCATE (pbasis%zet(mpgf, nset))
363 1034 : pbasis%zet(1:mpgf, 1:nset) = zeta(1:mpgf, 1:nset)
364 :
365 420 : ALLOCATE (pbasis%l(mpgf, nset), pbasis%n(mpgf, nset))
366 228 : DO iset = 1, nset
367 826 : DO ip = 1, nprim(iset - 1)
368 598 : pbasis%l(ip, iset) = iset - 1
369 756 : pbasis%n(ip, iset) = iset + ip - 1
370 : END DO
371 : END DO
372 :
373 210 : ALLOCATE (pbasis%cgf_symbol(pbasis%ncgf))
374 210 : ALLOCATE (pbasis%lx(pbasis%ncgf))
375 210 : ALLOCATE (pbasis%ly(pbasis%ncgf))
376 210 : ALLOCATE (pbasis%lz(pbasis%ncgf))
377 210 : ALLOCATE (pbasis%m(pbasis%nsgf))
378 210 : ALLOCATE (pbasis%sgf_symbol(pbasis%nsgf))
379 210 : ALLOCATE (pbasis%ncgf_set(nset), pbasis%nsgf_set(nset))
380 :
381 70 : ncgf = 0
382 70 : nsgf = 0
383 228 : DO iset = 1, nset
384 158 : l = iset - 1
385 158 : pbasis%ncgf_set(iset) = nprim(l)*((l + 1)*(l + 2))/2
386 158 : pbasis%nsgf_set(iset) = nprim(l)*(2*l + 1)
387 826 : DO ishell = 1, pbasis%nshell(iset)
388 598 : lshell = pbasis%l(ishell, iset)
389 2670 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
390 2072 : ncgf = ncgf + 1
391 2072 : pbasis%lx(ncgf) = indco(1, ico)
392 2072 : pbasis%ly(ncgf) = indco(2, ico)
393 2072 : pbasis%lz(ncgf) = indco(3, ico)
394 : pbasis%cgf_symbol(ncgf) = &
395 8886 : cgf_symbol(pbasis%n(ishell, iset), (/pbasis%lx(ncgf), pbasis%ly(ncgf), pbasis%lz(ncgf)/))
396 : END DO
397 2510 : DO m = -lshell, lshell
398 1754 : nsgf = nsgf + 1
399 1754 : pbasis%m(nsgf) = m
400 2352 : pbasis%sgf_symbol(nsgf) = sgf_symbol(pbasis%n(ishell, iset), lshell, m)
401 : END DO
402 : END DO
403 : END DO
404 70 : CPASSERT(ncgf == pbasis%ncgf)
405 70 : CPASSERT(nsgf == pbasis%nsgf)
406 :
407 350 : ALLOCATE (pbasis%gcc(mpgf, mpgf, nset))
408 6152 : pbasis%gcc = 0.0_dp
409 228 : DO iset = 1, nset
410 1034 : DO i = 1, mpgf
411 964 : pbasis%gcc(i, i, iset) = 1.0_dp
412 : END DO
413 : END DO
414 :
415 210 : ALLOCATE (pbasis%first_cgf(mpgf, nset))
416 210 : ALLOCATE (pbasis%first_sgf(mpgf, nset))
417 210 : ALLOCATE (pbasis%last_cgf(mpgf, nset))
418 210 : ALLOCATE (pbasis%last_sgf(mpgf, nset))
419 70 : nc = 0
420 70 : ns = 0
421 70 : maxco = 0
422 228 : DO iset = 1, nset
423 756 : DO ishell = 1, pbasis%nshell(iset)
424 598 : lshell = pbasis%l(ishell, iset)
425 598 : pbasis%first_cgf(ishell, iset) = nc + 1
426 598 : nc = nc + nco(lshell)
427 598 : pbasis%last_cgf(ishell, iset) = nc
428 598 : pbasis%first_sgf(ishell, iset) = ns + 1
429 598 : ns = ns + nso(lshell)
430 756 : pbasis%last_sgf(ishell, iset) = ns
431 : END DO
432 228 : maxco = MAX(maxco, pbasis%npgf(iset)*ncoset(pbasis%lmax(iset)))
433 : END DO
434 :
435 210 : ALLOCATE (pbasis%norm_cgf(ncgf))
436 280 : ALLOCATE (pbasis%cphi(maxco, ncgf))
437 172300 : pbasis%cphi = 0.0_dp
438 280 : ALLOCATE (pbasis%sphi(maxco, nsgf))
439 137098 : pbasis%sphi = 0.0_dp
440 210 : ALLOCATE (pbasis%scon(maxco, ncgf))
441 172300 : pbasis%scon = 0.0_dp
442 210 : ALLOCATE (pbasis%set_radius(nset))
443 210 : ALLOCATE (pbasis%pgf_radius(mpgf, nset))
444 1034 : pbasis%pgf_radius = 0.0_dp
445 :
446 70 : CALL init_orb_basis_set(pbasis)
447 :
448 70 : DEALLOCATE (zet, zeta, nindex, nprim)
449 :
450 70 : END SUBROUTINE create_primitive_basis_set
451 :
452 : ! **************************************************************************************************
453 : !> \brief ...
454 : !> \param basis_set ...
455 : !> \param basis_set_add ...
456 : ! **************************************************************************************************
457 42 : SUBROUTINE combine_basis_sets(basis_set, basis_set_add)
458 :
459 : ! Combine two Gaussian-type orbital (GTO) basis sets.
460 :
461 : TYPE(gto_basis_set_type), INTENT(INOUT) :: basis_set
462 : TYPE(gto_basis_set_type), INTENT(IN) :: basis_set_add
463 :
464 42 : CHARACTER(LEN=12), DIMENSION(:), POINTER :: cgf_symbol
465 42 : CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
466 : INTEGER :: iset, ishell, lshell, maxco, maxpgf, &
467 : maxshell, nc, ncgf, ncgfn, ncgfo, ns, &
468 : nset, nsetn, nseto, nsgf, nsgfn, nsgfo
469 :
470 84 : basis_set%name = basis_set%name//basis_set_add%name
471 42 : basis_set%nset = basis_set%nset + basis_set_add%nset
472 42 : basis_set%ncgf = basis_set%ncgf + basis_set_add%ncgf
473 42 : basis_set%nsgf = basis_set%nsgf + basis_set_add%nsgf
474 42 : nset = basis_set%nset
475 42 : ncgf = basis_set%ncgf
476 42 : nsgf = basis_set%nsgf
477 :
478 42 : nsetn = basis_set_add%nset
479 42 : nseto = nset - nsetn
480 42 : CALL reallocate(basis_set%set_radius, 1, nset) ! to be defined later
481 42 : CALL reallocate(basis_set%lmax, 1, nset)
482 42 : CALL reallocate(basis_set%lmin, 1, nset)
483 42 : CALL reallocate(basis_set%npgf, 1, nset)
484 42 : CALL reallocate(basis_set%nshell, 1, nset)
485 160 : basis_set%lmax(nseto + 1:nset) = basis_set_add%lmax(1:nsetn)
486 160 : basis_set%lmin(nseto + 1:nset) = basis_set_add%lmin(1:nsetn)
487 160 : basis_set%npgf(nseto + 1:nset) = basis_set_add%npgf(1:nsetn)
488 160 : basis_set%nshell(nseto + 1:nset) = basis_set_add%nshell(1:nsetn)
489 42 : CALL reallocate(basis_set%ncgf_set, 1, nset)
490 42 : CALL reallocate(basis_set%nsgf_set, 1, nset)
491 160 : basis_set%ncgf_set(nseto + 1:nset) = basis_set_add%ncgf_set(1:nsetn)
492 160 : basis_set%nsgf_set(nseto + 1:nset) = basis_set_add%nsgf_set(1:nsetn)
493 :
494 42 : nsgfn = basis_set_add%nsgf
495 42 : nsgfo = nsgf - nsgfn
496 42 : ncgfn = basis_set_add%ncgf
497 42 : ncgfo = ncgf - ncgfn
498 :
499 210 : ALLOCATE (cgf_symbol(ncgf), sgf_symbol(nsgf))
500 562 : cgf_symbol(1:ncgfo) = basis_set%cgf_symbol(1:ncgfo)
501 1868 : cgf_symbol(ncgfo + 1:ncgf) = basis_set_add%cgf_symbol(1:ncgfn)
502 530 : sgf_symbol(1:nsgfo) = basis_set%sgf_symbol(1:nsgfo)
503 1554 : sgf_symbol(nsgfo + 1:nsgf) = basis_set_add%sgf_symbol(1:nsgfn)
504 42 : DEALLOCATE (basis_set%cgf_symbol, basis_set%sgf_symbol)
505 126 : ALLOCATE (basis_set%cgf_symbol(ncgf), basis_set%sgf_symbol(nsgf))
506 2388 : basis_set%cgf_symbol = cgf_symbol
507 2042 : basis_set%sgf_symbol = sgf_symbol
508 42 : DEALLOCATE (cgf_symbol, sgf_symbol)
509 :
510 42 : CALL reallocate(basis_set%lx, 1, ncgf)
511 42 : CALL reallocate(basis_set%ly, 1, ncgf)
512 42 : CALL reallocate(basis_set%lz, 1, ncgf)
513 42 : CALL reallocate(basis_set%m, 1, nsgf)
514 1868 : basis_set%lx(ncgfo + 1:ncgf) = basis_set_add%lx(1:ncgfn)
515 1868 : basis_set%ly(ncgfo + 1:ncgf) = basis_set_add%ly(1:ncgfn)
516 1868 : basis_set%lz(ncgfo + 1:ncgf) = basis_set_add%lz(1:ncgfn)
517 1554 : basis_set%m(nsgfo + 1:nsgf) = basis_set_add%m(1:nsgfn)
518 :
519 238 : maxpgf = MAXVAL(basis_set%npgf)
520 42 : CALL reallocate(basis_set%zet, 1, maxpgf, 1, nset)
521 42 : nc = SIZE(basis_set_add%zet, 1)
522 160 : DO iset = 1, nsetn
523 770 : basis_set%zet(1:nc, nseto + iset) = basis_set_add%zet(1:nc, iset)
524 : END DO
525 :
526 238 : maxshell = MAXVAL(basis_set%nshell)
527 42 : CALL reallocate(basis_set%l, 1, maxshell, 1, nset)
528 42 : CALL reallocate(basis_set%n, 1, maxshell, 1, nset)
529 42 : nc = SIZE(basis_set_add%l, 1)
530 160 : DO iset = 1, nsetn
531 728 : basis_set%l(1:nc, nseto + iset) = basis_set_add%l(1:nc, iset)
532 770 : basis_set%n(1:nc, nseto + iset) = basis_set_add%n(1:nc, iset)
533 : END DO
534 :
535 42 : CALL reallocate(basis_set%first_cgf, 1, maxshell, 1, nset)
536 42 : CALL reallocate(basis_set%first_sgf, 1, maxshell, 1, nset)
537 42 : CALL reallocate(basis_set%last_cgf, 1, maxshell, 1, nset)
538 42 : CALL reallocate(basis_set%last_sgf, 1, maxshell, 1, nset)
539 42 : nc = 0
540 42 : ns = 0
541 238 : DO iset = 1, nset
542 866 : DO ishell = 1, basis_set%nshell(iset)
543 628 : lshell = basis_set%l(ishell, iset)
544 628 : basis_set%first_cgf(ishell, iset) = nc + 1
545 628 : nc = nc + nco(lshell)
546 628 : basis_set%last_cgf(ishell, iset) = nc
547 628 : basis_set%first_sgf(ishell, iset) = ns + 1
548 628 : ns = ns + nso(lshell)
549 824 : basis_set%last_sgf(ishell, iset) = ns
550 : END DO
551 : END DO
552 :
553 42 : CALL reallocate(basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
554 42 : nc = SIZE(basis_set_add%gcc, 1)
555 42 : ns = SIZE(basis_set_add%gcc, 2)
556 160 : DO iset = 1, nsetn
557 4840 : basis_set%gcc(1:nc, 1:ns, nseto + iset) = basis_set_add%gcc(1:nc, 1:ns, iset)
558 : END DO
559 :
560 : ! these arrays are determined later using initialization calls
561 42 : CALL reallocate(basis_set%norm_cgf, 1, ncgf)
562 42 : maxco = MAX(SIZE(basis_set%cphi, 1), SIZE(basis_set_add%cphi, 1))
563 42 : CALL reallocate(basis_set%cphi, 1, maxco, 1, ncgf)
564 42 : CALL reallocate(basis_set%sphi, 1, maxco, 1, nsgf)
565 42 : CALL reallocate(basis_set%scon, 1, maxco, 1, nsgf)
566 42 : CALL reallocate(basis_set%pgf_radius, 1, maxpgf, 1, nset)
567 :
568 42 : END SUBROUTINE combine_basis_sets
569 :
570 : ! **************************************************************************************************
571 : !> \brief ...
572 : !> \param gto_basis_set ...
573 : !> \param name ...
574 : !> \param aliases ...
575 : !> \param norm_type ...
576 : !> \param kind_radius ...
577 : !> \param ncgf ...
578 : !> \param nset ...
579 : !> \param nsgf ...
580 : !> \param cgf_symbol ...
581 : !> \param sgf_symbol ...
582 : !> \param norm_cgf ...
583 : !> \param set_radius ...
584 : !> \param lmax ...
585 : !> \param lmin ...
586 : !> \param lx ...
587 : !> \param ly ...
588 : !> \param lz ...
589 : !> \param m ...
590 : !> \param ncgf_set ...
591 : !> \param npgf ...
592 : !> \param nsgf_set ...
593 : !> \param nshell ...
594 : !> \param cphi ...
595 : !> \param pgf_radius ...
596 : !> \param sphi ...
597 : !> \param scon ...
598 : !> \param zet ...
599 : !> \param first_cgf ...
600 : !> \param first_sgf ...
601 : !> \param l ...
602 : !> \param last_cgf ...
603 : !> \param last_sgf ...
604 : !> \param n ...
605 : !> \param gcc ...
606 : !> \param maxco ...
607 : !> \param maxl ...
608 : !> \param maxpgf ...
609 : !> \param maxsgf_set ...
610 : !> \param maxshell ...
611 : !> \param maxso ...
612 : !> \param nco_sum ...
613 : !> \param npgf_sum ...
614 : !> \param nshell_sum ...
615 : !> \param maxder ...
616 : !> \param short_kind_radius ...
617 : !> \param npgf_seg_sum number of primitives in "segmented contraction format"
618 : ! **************************************************************************************************
619 32466869 : SUBROUTINE get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, &
620 : nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, &
621 : m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, &
622 : last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, &
623 : npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
624 :
625 : ! Get informations about a Gaussian-type orbital (GTO) basis set.
626 :
627 : ! - Creation (10.01.2002,MK)
628 :
629 : TYPE(gto_basis_set_type), INTENT(IN) :: gto_basis_set
630 : CHARACTER(LEN=default_string_length), &
631 : INTENT(OUT), OPTIONAL :: name, aliases
632 : INTEGER, INTENT(OUT), OPTIONAL :: norm_type
633 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: kind_radius
634 : INTEGER, INTENT(OUT), OPTIONAL :: ncgf, nset, nsgf
635 : CHARACTER(LEN=12), DIMENSION(:), OPTIONAL, POINTER :: cgf_symbol
636 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: sgf_symbol
637 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: norm_cgf, set_radius
638 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: lmax, lmin, lx, ly, lz, m, ncgf_set, &
639 : npgf, nsgf_set, nshell
640 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cphi, pgf_radius, sphi, scon, zet
641 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: first_cgf, first_sgf, l, last_cgf, &
642 : last_sgf, n
643 : REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
644 : POINTER :: gcc
645 : INTEGER, INTENT(OUT), OPTIONAL :: maxco, maxl, maxpgf, maxsgf_set, &
646 : maxshell, maxso, nco_sum, npgf_sum, &
647 : nshell_sum
648 : INTEGER, INTENT(IN), OPTIONAL :: maxder
649 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: short_kind_radius
650 : INTEGER, INTENT(OUT), OPTIONAL :: npgf_seg_sum
651 :
652 : INTEGER :: iset, nder
653 :
654 32466869 : IF (PRESENT(name)) name = gto_basis_set%name
655 32466869 : IF (PRESENT(aliases)) aliases = gto_basis_set%aliases
656 32466869 : IF (PRESENT(norm_type)) norm_type = gto_basis_set%norm_type
657 32466869 : IF (PRESENT(kind_radius)) kind_radius = gto_basis_set%kind_radius
658 32466869 : IF (PRESENT(short_kind_radius)) short_kind_radius = gto_basis_set%short_kind_radius
659 32466869 : IF (PRESENT(ncgf)) ncgf = gto_basis_set%ncgf
660 32466869 : IF (PRESENT(nset)) nset = gto_basis_set%nset
661 32466869 : IF (PRESENT(nsgf)) nsgf = gto_basis_set%nsgf
662 32466869 : IF (PRESENT(cgf_symbol)) cgf_symbol => gto_basis_set%cgf_symbol
663 32466869 : IF (PRESENT(sgf_symbol)) sgf_symbol => gto_basis_set%sgf_symbol
664 32466869 : IF (PRESENT(norm_cgf)) norm_cgf => gto_basis_set%norm_cgf
665 32466869 : IF (PRESENT(set_radius)) set_radius => gto_basis_set%set_radius
666 32466869 : IF (PRESENT(lmax)) lmax => gto_basis_set%lmax
667 32466869 : IF (PRESENT(lmin)) lmin => gto_basis_set%lmin
668 32466869 : IF (PRESENT(lx)) lx => gto_basis_set%lx
669 32466869 : IF (PRESENT(ly)) ly => gto_basis_set%ly
670 32466869 : IF (PRESENT(lz)) lz => gto_basis_set%lz
671 32466869 : IF (PRESENT(m)) m => gto_basis_set%m
672 32466869 : IF (PRESENT(ncgf_set)) ncgf_set => gto_basis_set%ncgf_set
673 32466869 : IF (PRESENT(npgf)) npgf => gto_basis_set%npgf
674 32466869 : IF (PRESENT(nsgf_set)) nsgf_set => gto_basis_set%nsgf_set
675 32466869 : IF (PRESENT(nshell)) nshell => gto_basis_set%nshell
676 32466869 : IF (PRESENT(cphi)) cphi => gto_basis_set%cphi
677 32466869 : IF (PRESENT(pgf_radius)) pgf_radius => gto_basis_set%pgf_radius
678 32466869 : IF (PRESENT(sphi)) sphi => gto_basis_set%sphi
679 32466869 : IF (PRESENT(scon)) scon => gto_basis_set%scon
680 32466869 : IF (PRESENT(zet)) zet => gto_basis_set%zet
681 32466869 : IF (PRESENT(first_cgf)) first_cgf => gto_basis_set%first_cgf
682 32466869 : IF (PRESENT(first_sgf)) first_sgf => gto_basis_set%first_sgf
683 32466869 : IF (PRESENT(l)) l => gto_basis_set%l
684 32466869 : IF (PRESENT(last_cgf)) last_cgf => gto_basis_set%last_cgf
685 32466869 : IF (PRESENT(last_sgf)) last_sgf => gto_basis_set%last_sgf
686 32466869 : IF (PRESENT(n)) n => gto_basis_set%n
687 32466869 : IF (PRESENT(gcc)) gcc => gto_basis_set%gcc
688 32466869 : IF (PRESENT(maxco)) THEN
689 7118429 : maxco = 0
690 7118429 : IF (PRESENT(maxder)) THEN
691 0 : nder = maxder
692 : ELSE
693 : nder = 0
694 : END IF
695 23349098 : DO iset = 1, gto_basis_set%nset
696 : maxco = MAX(maxco, gto_basis_set%npgf(iset)* &
697 23349098 : ncoset(gto_basis_set%lmax(iset) + nder))
698 : END DO
699 : END IF
700 32466869 : IF (PRESENT(maxl)) THEN
701 7004251 : maxl = -1
702 22153096 : DO iset = 1, gto_basis_set%nset
703 22153096 : maxl = MAX(maxl, gto_basis_set%lmax(iset))
704 : END DO
705 : END IF
706 32466869 : IF (PRESENT(maxpgf)) THEN
707 4252 : maxpgf = 0
708 18654 : DO iset = 1, gto_basis_set%nset
709 18654 : maxpgf = MAX(maxpgf, gto_basis_set%npgf(iset))
710 : END DO
711 : END IF
712 32466869 : IF (PRESENT(maxsgf_set)) THEN
713 437185 : maxsgf_set = 0
714 2216840 : DO iset = 1, gto_basis_set%nset
715 2216840 : maxsgf_set = MAX(maxsgf_set, gto_basis_set%nsgf_set(iset))
716 : END DO
717 : END IF
718 32466869 : IF (PRESENT(maxshell)) THEN ! MAXVAL on structure component avoided
719 2632 : maxshell = 0
720 11924 : DO iset = 1, gto_basis_set%nset
721 11924 : maxshell = MAX(maxshell, gto_basis_set%nshell(iset))
722 : END DO
723 : END IF
724 32466869 : IF (PRESENT(maxso)) THEN
725 1784319 : maxso = 0
726 6540972 : DO iset = 1, gto_basis_set%nset
727 : maxso = MAX(maxso, gto_basis_set%npgf(iset)* &
728 6540972 : nsoset(gto_basis_set%lmax(iset)))
729 : END DO
730 : END IF
731 :
732 32466869 : IF (PRESENT(nco_sum)) THEN
733 72930 : nco_sum = 0
734 257044 : DO iset = 1, gto_basis_set%nset
735 : nco_sum = nco_sum + gto_basis_set%npgf(iset)* &
736 257044 : ncoset(gto_basis_set%lmax(iset))
737 : END DO
738 : END IF
739 32482774 : IF (PRESENT(npgf_sum)) npgf_sum = SUM(gto_basis_set%npgf)
740 32482832 : IF (PRESENT(nshell_sum)) nshell_sum = SUM(gto_basis_set%nshell)
741 32466869 : IF (PRESENT(npgf_seg_sum)) THEN
742 10 : npgf_seg_sum = 0
743 68 : DO iset = 1, gto_basis_set%nset
744 68 : npgf_seg_sum = npgf_seg_sum + gto_basis_set%npgf(iset)*gto_basis_set%nshell(iset)
745 : END DO
746 : END IF
747 :
748 32466869 : END SUBROUTINE get_gto_basis_set
749 :
750 : ! **************************************************************************************************
751 : !> \brief ...
752 : !> \param gto_basis_set ...
753 : ! **************************************************************************************************
754 12 : SUBROUTINE init_aux_basis_set(gto_basis_set)
755 :
756 : ! Initialise a Gaussian-type orbital (GTO) basis set data set.
757 :
758 : ! - Creation (06.12.2000,MK)
759 :
760 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
761 :
762 : CHARACTER(len=*), PARAMETER :: routineN = 'init_aux_basis_set'
763 :
764 : INTEGER :: handle
765 :
766 : ! -------------------------------------------------------------------------
767 :
768 6 : IF (.NOT. ASSOCIATED(gto_basis_set)) RETURN
769 :
770 6 : CALL timeset(routineN, handle)
771 :
772 12 : SELECT CASE (gto_basis_set%norm_type)
773 : CASE (0)
774 : ! No normalisation requested
775 : CASE (1)
776 6 : CALL init_norm_cgf_aux_2(gto_basis_set)
777 : CASE (2)
778 : ! WARNING this was never tested
779 0 : CALL init_norm_cgf_aux(gto_basis_set)
780 : CASE DEFAULT
781 6 : CPABORT("Normalization method not specified")
782 : END SELECT
783 :
784 : ! Initialise the transformation matrices "pgf" -> "cgf"
785 6 : CALL init_cphi_and_sphi(gto_basis_set)
786 :
787 6 : CALL timestop(handle)
788 :
789 : END SUBROUTINE init_aux_basis_set
790 :
791 : ! **************************************************************************************************
792 : !> \brief ...
793 : !> \param gto_basis_set ...
794 : ! **************************************************************************************************
795 18439 : SUBROUTINE init_cphi_and_sphi(gto_basis_set)
796 :
797 : ! Initialise the matrices for the transformation of primitive Cartesian
798 : ! Gaussian-type functions to contracted Cartesian (cphi) and spherical
799 : ! (sphi) Gaussian-type functions.
800 :
801 : ! - Creation (20.09.2000,MK)
802 :
803 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
804 :
805 : CHARACTER(len=*), PARAMETER :: routineN = 'init_cphi_and_sphi'
806 :
807 : INTEGER :: first_cgf, first_sgf, handle, icgf, ico, &
808 : ipgf, iset, ishell, l, last_sgf, lmax, &
809 : lmin, n, n1, n2, ncgf, nn, nn1, nn2, &
810 : npgf, nsgf
811 :
812 : ! -------------------------------------------------------------------------
813 : ! Build the Cartesian transformation matrix "cphi"
814 :
815 18439 : CALL timeset(routineN, handle)
816 :
817 6886978 : gto_basis_set%cphi = 0.0_dp
818 68646 : DO iset = 1, gto_basis_set%nset
819 50207 : n = ncoset(gto_basis_set%lmax(iset))
820 148505 : DO ishell = 1, gto_basis_set%nshell(iset)
821 295783 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
822 130066 : gto_basis_set%last_cgf(ishell, iset)
823 : ico = coset(gto_basis_set%lx(icgf), &
824 : gto_basis_set%ly(icgf), &
825 215924 : gto_basis_set%lz(icgf))
826 987391 : DO ipgf = 1, gto_basis_set%npgf(iset)
827 : gto_basis_set%cphi(ico, icgf) = gto_basis_set%norm_cgf(icgf)* &
828 691608 : gto_basis_set%gcc(ipgf, ishell, iset)
829 907532 : ico = ico + n
830 : END DO
831 : END DO
832 : END DO
833 : END DO
834 :
835 : ! Build the spherical transformation matrix "sphi"
836 :
837 18439 : n = SIZE(gto_basis_set%cphi, 1)
838 :
839 6036577 : gto_basis_set%sphi = 0.0_dp
840 18439 : IF (n .GT. 0) THEN
841 18429 : lmax = -1
842 : ! Ensure proper setup of orbtramat
843 68630 : DO iset = 1, gto_basis_set%nset
844 148483 : DO ishell = 1, gto_basis_set%nshell(iset)
845 130054 : lmax = MAX(lmax, gto_basis_set%l(ishell, iset))
846 : END DO
847 : END DO
848 18429 : CALL init_spherical_harmonics(lmax, -1)
849 :
850 68630 : DO iset = 1, gto_basis_set%nset
851 148483 : DO ishell = 1, gto_basis_set%nshell(iset)
852 79853 : l = gto_basis_set%l(ishell, iset)
853 79853 : first_cgf = gto_basis_set%first_cgf(ishell, iset)
854 79853 : first_sgf = gto_basis_set%first_sgf(ishell, iset)
855 79853 : ncgf = nco(l)
856 79853 : nsgf = nso(l)
857 : CALL dgemm("N", "T", n, nsgf, ncgf, &
858 : 1.0_dp, gto_basis_set%cphi(1, first_cgf), n, &
859 : orbtramat(l)%c2s(1, 1), nsgf, &
860 130054 : 0.0_dp, gto_basis_set%sphi(1, first_sgf), n)
861 : END DO
862 : END DO
863 : END IF
864 :
865 : ! Build the reduced transformation matrix "scon"
866 : ! This matrix transforms from cartesian primitifs to spherical contracted functions
867 : ! "scon" only includes primitifs (lmin -> lmax), whereas sphi is (0 -> lmax)
868 :
869 18439 : n = SIZE(gto_basis_set%scon, 1)
870 :
871 6071779 : gto_basis_set%scon = 0.0_dp
872 18439 : IF (n .GT. 0) THEN
873 68630 : DO iset = 1, gto_basis_set%nset
874 50201 : lmin = gto_basis_set%lmin(iset)
875 50201 : lmax = gto_basis_set%lmax(iset)
876 50201 : npgf = gto_basis_set%npgf(iset)
877 50201 : nn = ncoset(lmax) - ncoset(lmin - 1)
878 148483 : DO ishell = 1, gto_basis_set%nshell(iset)
879 79853 : first_sgf = gto_basis_set%first_sgf(ishell, iset)
880 79853 : last_sgf = gto_basis_set%last_sgf(ishell, iset)
881 420391 : DO ipgf = 1, npgf
882 290337 : nn1 = (ipgf - 1)*ncoset(lmax) + ncoset(lmin - 1) + 1
883 290337 : nn2 = ipgf*ncoset(lmax)
884 290337 : n1 = (ipgf - 1)*nn + 1
885 290337 : n2 = ipgf*nn
886 5035465 : gto_basis_set%scon(n1:n2, first_sgf:last_sgf) = gto_basis_set%sphi(nn1:nn2, first_sgf:last_sgf)
887 : END DO
888 : END DO
889 : END DO
890 : END IF
891 :
892 18439 : CALL timestop(handle)
893 :
894 18439 : END SUBROUTINE init_cphi_and_sphi
895 :
896 : ! **************************************************************************************************
897 : !> \brief ...
898 : !> \param gto_basis_set ...
899 : ! **************************************************************************************************
900 0 : SUBROUTINE init_norm_cgf_aux(gto_basis_set)
901 :
902 : ! Initialise the normalization factors of the contracted Cartesian Gaussian
903 : ! functions, if the Gaussian functions represent charge distributions.
904 :
905 : ! - Creation (07.12.2000,MK)
906 :
907 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
908 :
909 : INTEGER :: icgf, ico, ipgf, iset, ishell, jco, &
910 : jpgf, ll, lmax, lmin, lx, ly, lz, n, &
911 : npgfa
912 : REAL(KIND=dp) :: fnorm, gcca, gccb
913 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ff
914 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gaa
915 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: vv
916 0 : REAL(KIND=dp), DIMENSION(:), POINTER :: rpgfa, zeta
917 :
918 : ! -------------------------------------------------------------------------
919 :
920 0 : n = 0
921 0 : ll = 0
922 0 : DO iset = 1, gto_basis_set%nset
923 0 : n = MAX(n, gto_basis_set%npgf(iset)*ncoset(gto_basis_set%lmax(iset)))
924 0 : ll = MAX(ll, gto_basis_set%lmax(iset))
925 : END DO
926 :
927 0 : ALLOCATE (gaa(n, n))
928 0 : ALLOCATE (vv(ncoset(ll), ncoset(ll), ll + ll + 1))
929 0 : ALLOCATE (ff(0:ll + ll))
930 :
931 0 : DO iset = 1, gto_basis_set%nset
932 0 : lmax = gto_basis_set%lmax(iset)
933 0 : lmin = gto_basis_set%lmin(iset)
934 0 : n = ncoset(lmax)
935 0 : npgfa = gto_basis_set%npgf(iset)
936 0 : rpgfa => gto_basis_set%pgf_radius(1:npgfa, iset)
937 0 : zeta => gto_basis_set%zet(1:npgfa, iset)
938 : CALL coulomb2(lmax, npgfa, zeta, rpgfa, lmin, &
939 : lmax, npgfa, zeta, rpgfa, lmin, &
940 0 : (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, gaa, vv, ff(0:))
941 0 : DO ishell = 1, gto_basis_set%nshell(iset)
942 0 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
943 0 : gto_basis_set%last_cgf(ishell, iset)
944 0 : lx = gto_basis_set%lx(icgf)
945 0 : ly = gto_basis_set%ly(icgf)
946 0 : lz = gto_basis_set%lz(icgf)
947 0 : ico = coset(lx, ly, lz)
948 0 : fnorm = 0.0_dp
949 0 : DO ipgf = 1, npgfa
950 0 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
951 0 : jco = coset(lx, ly, lz)
952 0 : DO jpgf = 1, npgfa
953 0 : gccb = gto_basis_set%gcc(jpgf, ishell, iset)
954 0 : fnorm = fnorm + gcca*gccb*gaa(ico, jco)
955 0 : jco = jco + n
956 : END DO
957 0 : ico = ico + n
958 : END DO
959 0 : gto_basis_set%norm_cgf(icgf) = 1.0_dp/SQRT(fnorm)
960 : END DO
961 : END DO
962 : END DO
963 :
964 0 : DEALLOCATE (vv, ff)
965 0 : DEALLOCATE (gaa)
966 :
967 0 : END SUBROUTINE init_norm_cgf_aux
968 :
969 : ! **************************************************************************************************
970 : !> \brief ...
971 : !> \param gto_basis_set ...
972 : ! **************************************************************************************************
973 6 : ELEMENTAL SUBROUTINE init_norm_cgf_aux_2(gto_basis_set)
974 :
975 : ! Initialise the normalization factors of the auxiliary Cartesian Gaussian
976 : ! functions (Kim-Gordon polarization basis) Norm = 1.
977 :
978 : ! - Creation (07.12.2000,GT)
979 :
980 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
981 :
982 : INTEGER :: icgf, iset, ishell
983 :
984 92 : DO iset = 1, gto_basis_set%nset
985 178 : DO ishell = 1, gto_basis_set%nshell(iset)
986 396 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
987 172 : gto_basis_set%last_cgf(ishell, iset)
988 396 : gto_basis_set%norm_cgf(icgf) = 1.0_dp
989 : END DO
990 : END DO
991 : END DO
992 :
993 6 : END SUBROUTINE init_norm_cgf_aux_2
994 :
995 : ! **************************************************************************************************
996 : !> \brief Initialise the normalization factors of the contracted Cartesian Gaussian functions.
997 : !> \param gto_basis_set ...
998 : !> \author MK
999 : ! **************************************************************************************************
1000 16813 : ELEMENTAL SUBROUTINE init_norm_cgf_orb(gto_basis_set)
1001 :
1002 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1003 :
1004 : INTEGER :: icgf, ipgf, iset, ishell, jpgf, l, lx, &
1005 : ly, lz
1006 : REAL(KIND=dp) :: expzet, fnorm, gcca, gccb, prefac, zeta, &
1007 : zetb
1008 :
1009 61900 : DO iset = 1, gto_basis_set%nset
1010 133693 : DO ishell = 1, gto_basis_set%nshell(iset)
1011 :
1012 71793 : l = gto_basis_set%l(ishell, iset)
1013 :
1014 71793 : expzet = 0.5_dp*REAL(2*l + 3, dp)
1015 :
1016 71793 : fnorm = 0.0_dp
1017 :
1018 346506 : DO ipgf = 1, gto_basis_set%npgf(iset)
1019 274713 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
1020 274713 : zeta = gto_basis_set%zet(ipgf, iset)
1021 1995361 : DO jpgf = 1, gto_basis_set%npgf(iset)
1022 1648855 : gccb = gto_basis_set%gcc(jpgf, ishell, iset)
1023 1648855 : zetb = gto_basis_set%zet(jpgf, iset)
1024 1923568 : fnorm = fnorm + gcca*gccb/(zeta + zetb)**expzet
1025 : END DO
1026 : END DO
1027 :
1028 71793 : fnorm = 0.5_dp**l*pi**1.5_dp*fnorm
1029 :
1030 268549 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
1031 116880 : gto_basis_set%last_cgf(ishell, iset)
1032 196756 : lx = gto_basis_set%lx(icgf)
1033 196756 : ly = gto_basis_set%ly(icgf)
1034 196756 : lz = gto_basis_set%lz(icgf)
1035 196756 : prefac = dfac(2*lx - 1)*dfac(2*ly - 1)*dfac(2*lz - 1)
1036 268549 : gto_basis_set%norm_cgf(icgf) = 1.0_dp/SQRT(prefac*fnorm)
1037 : END DO
1038 :
1039 : END DO
1040 : END DO
1041 :
1042 16813 : END SUBROUTINE init_norm_cgf_orb
1043 :
1044 : ! **************************************************************************************************
1045 : !> \brief Initialise the normalization factors of the contracted Cartesian Gaussian
1046 : !> functions used for frozen density representation.
1047 : !> \param gto_basis_set ...
1048 : !> \author GT
1049 : ! **************************************************************************************************
1050 0 : ELEMENTAL SUBROUTINE init_norm_cgf_orb_den(gto_basis_set)
1051 :
1052 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1053 :
1054 : INTEGER :: icgf, ipgf, iset, ishell, l
1055 : REAL(KIND=dp) :: expzet, gcca, prefac, zeta
1056 :
1057 0 : DO iset = 1, gto_basis_set%nset
1058 0 : DO ishell = 1, gto_basis_set%nshell(iset)
1059 0 : l = gto_basis_set%l(ishell, iset)
1060 0 : expzet = 0.5_dp*REAL(2*l + 3, dp)
1061 0 : prefac = (1.0_dp/pi)**1.5_dp
1062 0 : DO ipgf = 1, gto_basis_set%npgf(iset)
1063 0 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
1064 0 : zeta = gto_basis_set%zet(ipgf, iset)
1065 0 : gto_basis_set%gcc(ipgf, ishell, iset) = prefac*zeta**expzet*gcca
1066 : END DO
1067 0 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
1068 0 : gto_basis_set%last_cgf(ishell, iset)
1069 0 : gto_basis_set%norm_cgf(icgf) = 1.0_dp
1070 : END DO
1071 : END DO
1072 : END DO
1073 :
1074 0 : END SUBROUTINE init_norm_cgf_orb_den
1075 :
1076 : ! **************************************************************************************************
1077 : !> \brief Initialise a Gaussian-type orbital (GTO) basis set data set.
1078 : !> \param gto_basis_set ...
1079 : !> \author MK
1080 : ! **************************************************************************************************
1081 33626 : SUBROUTINE init_orb_basis_set(gto_basis_set)
1082 :
1083 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
1084 :
1085 : CHARACTER(len=*), PARAMETER :: routineN = 'init_orb_basis_set'
1086 :
1087 : INTEGER :: handle
1088 :
1089 : ! -------------------------------------------------------------------------
1090 :
1091 16813 : IF (.NOT. ASSOCIATED(gto_basis_set)) RETURN
1092 :
1093 16813 : CALL timeset(routineN, handle)
1094 :
1095 16813 : SELECT CASE (gto_basis_set%norm_type)
1096 : CASE (0)
1097 : ! No normalisation requested
1098 : CASE (1)
1099 0 : CALL init_norm_cgf_orb_den(gto_basis_set)
1100 : CASE (2)
1101 : ! Normalise the primitive Gaussian functions
1102 16813 : CALL normalise_gcc_orb(gto_basis_set)
1103 : ! Compute the normalization factors of the contracted Gaussian-type
1104 : ! functions
1105 16813 : CALL init_norm_cgf_orb(gto_basis_set)
1106 : CASE DEFAULT
1107 16813 : CPABORT("Normalization method not specified")
1108 : END SELECT
1109 :
1110 : ! Initialise the transformation matrices "pgf" -> "cgf"
1111 :
1112 16813 : CALL init_cphi_and_sphi(gto_basis_set)
1113 :
1114 16813 : CALL timestop(handle)
1115 :
1116 : END SUBROUTINE init_orb_basis_set
1117 :
1118 : ! **************************************************************************************************
1119 : !> \brief Normalise the primitive Cartesian Gaussian functions. The normalization
1120 : !> factor is included in the Gaussian contraction coefficients.
1121 : !> \param gto_basis_set ...
1122 : !> \author MK
1123 : ! **************************************************************************************************
1124 16813 : SUBROUTINE normalise_gcc_orb(gto_basis_set)
1125 :
1126 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
1127 :
1128 : INTEGER :: ipgf, iset, ishell, l
1129 : REAL(KIND=dp) :: expzet, gcca, prefac, zeta
1130 :
1131 61900 : DO iset = 1, gto_basis_set%nset
1132 133693 : DO ishell = 1, gto_basis_set%nshell(iset)
1133 71793 : l = gto_basis_set%l(ishell, iset)
1134 71793 : expzet = 0.25_dp*REAL(2*l + 3, dp)
1135 71793 : prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp
1136 391593 : DO ipgf = 1, gto_basis_set%npgf(iset)
1137 274713 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
1138 274713 : zeta = gto_basis_set%zet(ipgf, iset)
1139 346506 : gto_basis_set%gcc(ipgf, ishell, iset) = prefac*zeta**expzet*gcca
1140 : END DO
1141 : END DO
1142 : END DO
1143 :
1144 16813 : END SUBROUTINE normalise_gcc_orb
1145 :
1146 : ! **************************************************************************************************
1147 : !> \brief Read a Gaussian-type orbital (GTO) basis set from the database file.
1148 : !> \param element_symbol ...
1149 : !> \param basis_set_name ...
1150 : !> \param gto_basis_set ...
1151 : !> \param para_env ...
1152 : !> \param dft_section ...
1153 : !> \author MK
1154 : ! **************************************************************************************************
1155 11348 : SUBROUTINE read_gto_basis_set1(element_symbol, basis_set_name, gto_basis_set, &
1156 : para_env, dft_section)
1157 :
1158 : CHARACTER(LEN=*), INTENT(IN) :: element_symbol, basis_set_name
1159 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1160 : TYPE(mp_para_env_type), POINTER :: para_env
1161 : TYPE(section_vals_type), POINTER :: dft_section
1162 :
1163 : CHARACTER(LEN=240) :: line
1164 : CHARACTER(LEN=242) :: line2
1165 : CHARACTER(len=default_path_length) :: basis_set_file_name, tmp
1166 : CHARACTER(LEN=default_path_length), DIMENSION(:), &
1167 11348 : POINTER :: cbasis
1168 11348 : CHARACTER(LEN=LEN(basis_set_name)) :: bsname
1169 11348 : CHARACTER(LEN=LEN(basis_set_name)+2) :: bsname2
1170 11348 : CHARACTER(LEN=LEN(element_symbol)) :: symbol
1171 11348 : CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1172 : INTEGER :: i, ibasis, ico, ipgf, irep, iset, ishell, lshell, m, maxco, maxl, maxpgf, &
1173 : maxshell, nbasis, ncgf, nmin, nset, nsgf, sort_method, strlen1, strlen2
1174 11348 : INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nshell
1175 11348 : INTEGER, DIMENSION(:, :), POINTER :: l, n
1176 : LOGICAL :: basis_found, found, match
1177 11348 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
1178 11348 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
1179 : TYPE(cp_parser_type) :: parser
1180 :
1181 11348 : line = ""
1182 11348 : line2 = ""
1183 11348 : symbol = ""
1184 11348 : symbol2 = ""
1185 11348 : bsname = ""
1186 11348 : bsname2 = ""
1187 :
1188 11348 : nbasis = 1
1189 :
1190 11348 : gto_basis_set%name = basis_set_name
1191 11348 : gto_basis_set%aliases = basis_set_name
1192 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
1193 11348 : n_rep_val=nbasis)
1194 34044 : ALLOCATE (cbasis(nbasis))
1195 24616 : DO ibasis = 1, nbasis
1196 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
1197 13268 : i_rep_val=ibasis, c_val=cbasis(ibasis))
1198 13268 : basis_set_file_name = cbasis(ibasis)
1199 13268 : tmp = basis_set_file_name
1200 13268 : CALL uppercase(tmp)
1201 24616 : IF (INDEX(tmp, "MOLOPT") .NE. 0) CALL cite_reference(VandeVondele2007)
1202 : END DO
1203 :
1204 : ! Search for the requested basis set in the basis set file
1205 : ! until the basis set is found or the end of file is reached
1206 :
1207 11348 : basis_found = .FALSE.
1208 23582 : basis_loop: DO ibasis = 1, nbasis
1209 13196 : IF (basis_found) EXIT basis_loop
1210 12234 : basis_set_file_name = cbasis(ibasis)
1211 12234 : CALL parser_create(parser, basis_set_file_name, para_env=para_env)
1212 :
1213 12234 : bsname = basis_set_name
1214 12234 : symbol = element_symbol
1215 12234 : irep = 0
1216 :
1217 12234 : tmp = basis_set_name
1218 12234 : CALL uppercase(tmp)
1219 12234 : IF (INDEX(tmp, "MOLOPT") .NE. 0) CALL cite_reference(VandeVondele2007)
1220 :
1221 12234 : nset = 0
1222 12234 : maxshell = 0
1223 12234 : maxpgf = 0
1224 12234 : maxco = 0
1225 12234 : ncgf = 0
1226 12234 : nsgf = 0
1227 12234 : gto_basis_set%nset = nset
1228 12234 : gto_basis_set%ncgf = ncgf
1229 12234 : gto_basis_set%nsgf = nsgf
1230 12234 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1231 12234 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1232 12234 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1233 12234 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1234 12234 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1235 12234 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1236 12234 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1237 12234 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1238 12234 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1239 12234 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1240 12234 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1241 12234 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1242 12234 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1243 12234 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1244 12234 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1245 12234 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1246 12234 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1247 12234 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1248 12234 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1249 12234 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1250 12234 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1251 12234 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1252 12234 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1253 12234 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1254 :
1255 12234 : IF (tmp .NE. "NONE") THEN
1256 : search_loop: DO
1257 :
1258 60065 : CALL parser_search_string(parser, TRIM(bsname), .TRUE., found, line)
1259 60065 : IF (found) THEN
1260 59179 : CALL uppercase(symbol)
1261 59179 : CALL uppercase(bsname)
1262 :
1263 59179 : match = .FALSE.
1264 59179 : CALL uppercase(line)
1265 : ! Check both the element symbol and the basis set name
1266 59179 : line2 = " "//line//" "
1267 59179 : symbol2 = " "//TRIM(symbol)//" "
1268 59179 : bsname2 = " "//TRIM(bsname)//" "
1269 59179 : strlen1 = LEN_TRIM(symbol2) + 1
1270 59179 : strlen2 = LEN_TRIM(bsname2) + 1
1271 :
1272 59179 : IF ((INDEX(line2, symbol2(:strlen1)) > 0) .AND. &
1273 11340 : (INDEX(line2, bsname2(:strlen2)) > 0)) match = .TRUE.
1274 59179 : IF (match) THEN
1275 : ! copy all names into aliases field
1276 11340 : i = INDEX(line2, symbol2(:strlen1))
1277 11340 : i = i + 1 + INDEX(line2(i + 1:), " ")
1278 11340 : gto_basis_set%aliases = line2(i:)
1279 :
1280 11340 : NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1281 : ! Read the basis set information
1282 11340 : CALL parser_get_object(parser, nset, newline=.TRUE.)
1283 :
1284 11340 : CALL reallocate(npgf, 1, nset)
1285 11340 : CALL reallocate(nshell, 1, nset)
1286 11340 : CALL reallocate(lmax, 1, nset)
1287 11340 : CALL reallocate(lmin, 1, nset)
1288 11340 : CALL reallocate(n, 1, 1, 1, nset)
1289 :
1290 11340 : maxl = 0
1291 11340 : maxpgf = 0
1292 11340 : maxshell = 0
1293 :
1294 44680 : DO iset = 1, nset
1295 33340 : CALL parser_get_object(parser, n(1, iset), newline=.TRUE.)
1296 33340 : CALL parser_get_object(parser, lmin(iset))
1297 33340 : CALL parser_get_object(parser, lmax(iset))
1298 33340 : CALL parser_get_object(parser, npgf(iset))
1299 33340 : maxl = MAX(maxl, lmax(iset))
1300 33340 : IF (npgf(iset) > maxpgf) THEN
1301 11524 : maxpgf = npgf(iset)
1302 11524 : CALL reallocate(zet, 1, maxpgf, 1, nset)
1303 11524 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1304 : END IF
1305 33340 : nshell(iset) = 0
1306 75632 : DO lshell = lmin(iset), lmax(iset)
1307 42292 : nmin = n(1, iset) + lshell - lmin(iset)
1308 42292 : CALL parser_get_object(parser, ishell)
1309 42292 : nshell(iset) = nshell(iset) + ishell
1310 42292 : IF (nshell(iset) > maxshell) THEN
1311 17666 : maxshell = nshell(iset)
1312 17666 : CALL reallocate(n, 1, maxshell, 1, nset)
1313 17666 : CALL reallocate(l, 1, maxshell, 1, nset)
1314 17666 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1315 : END IF
1316 170687 : DO i = 1, ishell
1317 52763 : n(nshell(iset) - ishell + i, iset) = nmin + i - 1
1318 95055 : l(nshell(iset) - ishell + i, iset) = lshell
1319 : END DO
1320 : END DO
1321 113902 : DO ipgf = 1, npgf(iset)
1322 69222 : CALL parser_get_object(parser, zet(ipgf, iset), newline=.TRUE.)
1323 251881 : DO ishell = 1, nshell(iset)
1324 218541 : CALL parser_get_object(parser, gcc(ipgf, ishell, iset))
1325 : END DO
1326 : END DO
1327 : END DO
1328 :
1329 : ! Maximum angular momentum quantum number of the atomic kind
1330 :
1331 11340 : CALL init_orbital_pointers(maxl)
1332 :
1333 : ! Allocate the global variables
1334 :
1335 11340 : gto_basis_set%nset = nset
1336 11340 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1337 11340 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1338 11340 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1339 11340 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1340 11340 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1341 11340 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1342 11340 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1343 11340 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1344 :
1345 : ! Copy the basis set information into the data structure
1346 :
1347 44680 : DO iset = 1, nset
1348 33340 : gto_basis_set%lmax(iset) = lmax(iset)
1349 33340 : gto_basis_set%lmin(iset) = lmin(iset)
1350 33340 : gto_basis_set%npgf(iset) = npgf(iset)
1351 33340 : gto_basis_set%nshell(iset) = nshell(iset)
1352 86103 : DO ishell = 1, nshell(iset)
1353 52763 : gto_basis_set%n(ishell, iset) = n(ishell, iset)
1354 52763 : gto_basis_set%l(ishell, iset) = l(ishell, iset)
1355 235422 : DO ipgf = 1, npgf(iset)
1356 202082 : gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset)
1357 : END DO
1358 : END DO
1359 113902 : DO ipgf = 1, npgf(iset)
1360 102562 : gto_basis_set%zet(ipgf, iset) = zet(ipgf, iset)
1361 : END DO
1362 : END DO
1363 :
1364 : ! Initialise the depending atomic kind information
1365 :
1366 11340 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1367 11340 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1368 11340 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1369 11340 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1370 11340 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1371 11340 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1372 11340 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1373 11340 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1374 :
1375 11340 : maxco = 0
1376 11340 : ncgf = 0
1377 11340 : nsgf = 0
1378 :
1379 44680 : DO iset = 1, nset
1380 33340 : gto_basis_set%ncgf_set(iset) = 0
1381 33340 : gto_basis_set%nsgf_set(iset) = 0
1382 86103 : DO ishell = 1, nshell(iset)
1383 52763 : lshell = gto_basis_set%l(ishell, iset)
1384 52763 : gto_basis_set%first_cgf(ishell, iset) = ncgf + 1
1385 52763 : ncgf = ncgf + nco(lshell)
1386 52763 : gto_basis_set%last_cgf(ishell, iset) = ncgf
1387 : gto_basis_set%ncgf_set(iset) = &
1388 52763 : gto_basis_set%ncgf_set(iset) + nco(lshell)
1389 52763 : gto_basis_set%first_sgf(ishell, iset) = nsgf + 1
1390 52763 : nsgf = nsgf + nso(lshell)
1391 52763 : gto_basis_set%last_sgf(ishell, iset) = nsgf
1392 : gto_basis_set%nsgf_set(iset) = &
1393 86103 : gto_basis_set%nsgf_set(iset) + nso(lshell)
1394 : END DO
1395 44680 : maxco = MAX(maxco, npgf(iset)*ncoset(lmax(iset)))
1396 : END DO
1397 :
1398 11340 : gto_basis_set%ncgf = ncgf
1399 11340 : gto_basis_set%nsgf = nsgf
1400 :
1401 11340 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1402 11340 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1403 11340 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1404 11340 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1405 11340 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1406 11340 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1407 11340 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1408 11340 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1409 34020 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
1410 :
1411 34020 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1412 :
1413 11340 : ncgf = 0
1414 11340 : nsgf = 0
1415 :
1416 44680 : DO iset = 1, nset
1417 97443 : DO ishell = 1, nshell(iset)
1418 52763 : lshell = gto_basis_set%l(ishell, iset)
1419 197211 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
1420 144448 : ncgf = ncgf + 1
1421 144448 : gto_basis_set%lx(ncgf) = indco(1, ico)
1422 144448 : gto_basis_set%ly(ncgf) = indco(2, ico)
1423 144448 : gto_basis_set%lz(ncgf) = indco(3, ico)
1424 : gto_basis_set%cgf_symbol(ncgf) = &
1425 : cgf_symbol(n(ishell, iset), (/gto_basis_set%lx(ncgf), &
1426 : gto_basis_set%ly(ncgf), &
1427 630555 : gto_basis_set%lz(ncgf)/))
1428 : END DO
1429 216524 : DO m = -lshell, lshell
1430 130421 : nsgf = nsgf + 1
1431 130421 : gto_basis_set%m(nsgf) = m
1432 : gto_basis_set%sgf_symbol(nsgf) = &
1433 183184 : sgf_symbol(n(ishell, iset), lshell, m)
1434 : END DO
1435 : END DO
1436 : END DO
1437 :
1438 11340 : DEALLOCATE (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1439 :
1440 11340 : basis_found = .TRUE.
1441 11340 : EXIT search_loop
1442 : END IF
1443 : ELSE
1444 : EXIT search_loop
1445 : END IF
1446 : END DO search_loop
1447 : ELSE
1448 8 : match = .FALSE.
1449 16 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
1450 16 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1451 : END IF
1452 :
1453 35816 : CALL parser_release(parser)
1454 :
1455 : END DO basis_loop
1456 :
1457 11348 : IF (tmp .NE. "NONE") THEN
1458 11340 : IF (.NOT. basis_found) THEN
1459 0 : basis_set_file_name = ""
1460 0 : DO ibasis = 1, nbasis
1461 0 : basis_set_file_name = TRIM(basis_set_file_name)//"<"//TRIM(cbasis(ibasis))//"> "
1462 : END DO
1463 : CALL cp_abort(__LOCATION__, &
1464 : "The requested basis set <"//TRIM(bsname)// &
1465 : "> for element <"//TRIM(symbol)//"> was not "// &
1466 : "found in the basis set files "// &
1467 0 : TRIM(basis_set_file_name))
1468 : END IF
1469 : END IF
1470 11348 : DEALLOCATE (cbasis)
1471 :
1472 11348 : CALL section_vals_val_get(dft_section, "SORT_BASIS", i_val=sort_method)
1473 11348 : CALL sort_gto_basis_set(gto_basis_set, sort_method)
1474 :
1475 56740 : END SUBROUTINE read_gto_basis_set1
1476 :
1477 : ! **************************************************************************************************
1478 : !> \brief Read a Gaussian-type orbital (GTO) basis set from the database file.
1479 : !> \param element_symbol ...
1480 : !> \param basis_type ...
1481 : !> \param gto_basis_set ...
1482 : !> \param basis_section ...
1483 : !> \param irep ...
1484 : !> \param dft_section ...
1485 : !> \author MK
1486 : ! **************************************************************************************************
1487 174 : SUBROUTINE read_gto_basis_set2(element_symbol, basis_type, gto_basis_set, &
1488 : basis_section, irep, dft_section)
1489 :
1490 : CHARACTER(LEN=*), INTENT(IN) :: element_symbol
1491 : CHARACTER(LEN=*), INTENT(INOUT) :: basis_type
1492 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1493 : TYPE(section_vals_type), OPTIONAL, POINTER :: basis_section
1494 : INTEGER :: irep
1495 : TYPE(section_vals_type), OPTIONAL, POINTER :: dft_section
1496 :
1497 : CHARACTER(len=20*default_string_length) :: line_att
1498 : CHARACTER(LEN=240) :: line
1499 : CHARACTER(LEN=242) :: line2
1500 : CHARACTER(LEN=default_path_length) :: bsname, bsname2
1501 174 : CHARACTER(LEN=LEN(element_symbol)) :: symbol
1502 174 : CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1503 : INTEGER :: i, ico, ipgf, iset, ishell, lshell, m, &
1504 : maxco, maxl, maxpgf, maxshell, ncgf, &
1505 : nmin, nset, nsgf, sort_method
1506 174 : INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nshell
1507 174 : INTEGER, DIMENSION(:, :), POINTER :: l, n
1508 : LOGICAL :: is_ok
1509 174 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
1510 174 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
1511 : TYPE(cp_sll_val_type), POINTER :: list
1512 : TYPE(val_type), POINTER :: val
1513 :
1514 174 : line = ""
1515 174 : line2 = ""
1516 174 : symbol = ""
1517 174 : symbol2 = ""
1518 : bsname = ""
1519 174 : bsname2 = ""
1520 :
1521 174 : gto_basis_set%name = " "
1522 174 : gto_basis_set%aliases = " "
1523 :
1524 174 : bsname = " "
1525 174 : symbol = element_symbol
1526 :
1527 174 : nset = 0
1528 174 : maxshell = 0
1529 174 : maxpgf = 0
1530 174 : maxco = 0
1531 174 : ncgf = 0
1532 174 : nsgf = 0
1533 174 : gto_basis_set%nset = nset
1534 174 : gto_basis_set%ncgf = ncgf
1535 174 : gto_basis_set%nsgf = nsgf
1536 174 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1537 174 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1538 174 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1539 174 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1540 174 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1541 174 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1542 174 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1543 174 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1544 174 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1545 174 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1546 174 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1547 174 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1548 174 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1549 174 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1550 174 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1551 174 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1552 174 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1553 174 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1554 174 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1555 174 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1556 174 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1557 174 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1558 174 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1559 174 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1560 :
1561 174 : basis_type = ""
1562 174 : CALL section_vals_val_get(basis_section, "_SECTION_PARAMETERS_", i_rep_section=irep, c_val=basis_type)
1563 174 : IF (basis_type == "Orbital") basis_type = "ORB"
1564 :
1565 174 : NULLIFY (list, val)
1566 174 : CALL section_vals_list_get(basis_section, "_DEFAULT_KEYWORD_", i_rep_section=irep, list=list)
1567 174 : CALL uppercase(symbol)
1568 174 : CALL uppercase(bsname)
1569 :
1570 174 : NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1571 : ! Read the basis set information
1572 174 : is_ok = cp_sll_val_next(list, val)
1573 174 : IF (.NOT. is_ok) CPABORT("Error reading the Basis set from input file!")
1574 174 : CALL val_get(val, c_val=line_att)
1575 174 : READ (line_att, *) nset
1576 :
1577 174 : CALL reallocate(npgf, 1, nset)
1578 174 : CALL reallocate(nshell, 1, nset)
1579 174 : CALL reallocate(lmax, 1, nset)
1580 174 : CALL reallocate(lmin, 1, nset)
1581 174 : CALL reallocate(n, 1, 1, 1, nset)
1582 :
1583 174 : maxl = 0
1584 174 : maxpgf = 0
1585 174 : maxshell = 0
1586 :
1587 500 : DO iset = 1, nset
1588 326 : is_ok = cp_sll_val_next(list, val)
1589 326 : IF (.NOT. is_ok) CPABORT("Error reading the Basis set from input file!")
1590 326 : CALL val_get(val, c_val=line_att)
1591 326 : READ (line_att, *) n(1, iset)
1592 326 : CALL remove_word(line_att)
1593 326 : READ (line_att, *) lmin(iset)
1594 326 : CALL remove_word(line_att)
1595 326 : READ (line_att, *) lmax(iset)
1596 326 : CALL remove_word(line_att)
1597 326 : READ (line_att, *) npgf(iset)
1598 326 : CALL remove_word(line_att)
1599 326 : maxl = MAX(maxl, lmax(iset))
1600 326 : IF (npgf(iset) > maxpgf) THEN
1601 174 : maxpgf = npgf(iset)
1602 174 : CALL reallocate(zet, 1, maxpgf, 1, nset)
1603 174 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1604 : END IF
1605 326 : nshell(iset) = 0
1606 1082 : DO lshell = lmin(iset), lmax(iset)
1607 756 : nmin = n(1, iset) + lshell - lmin(iset)
1608 756 : READ (line_att, *) ishell
1609 756 : CALL remove_word(line_att)
1610 756 : nshell(iset) = nshell(iset) + ishell
1611 756 : IF (nshell(iset) > maxshell) THEN
1612 334 : maxshell = nshell(iset)
1613 334 : CALL reallocate(n, 1, maxshell, 1, nset)
1614 334 : CALL reallocate(l, 1, maxshell, 1, nset)
1615 334 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1616 : END IF
1617 2126 : DO i = 1, ishell
1618 1044 : n(nshell(iset) - ishell + i, iset) = nmin + i - 1
1619 1800 : l(nshell(iset) - ishell + i, iset) = lshell
1620 : END DO
1621 : END DO
1622 326 : IF (LEN_TRIM(line_att) /= 0) &
1623 0 : CPABORT("Error reading the Basis from input file!")
1624 1308 : DO ipgf = 1, npgf(iset)
1625 808 : is_ok = cp_sll_val_next(list, val)
1626 808 : IF (.NOT. is_ok) CPABORT("Error reading the Basis set from input file!")
1627 808 : CALL val_get(val, c_val=line_att)
1628 1134 : READ (line_att, *) zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset))
1629 : END DO
1630 : END DO
1631 :
1632 : ! Maximum angular momentum quantum number of the atomic kind
1633 :
1634 174 : CALL init_orbital_pointers(maxl)
1635 :
1636 : ! Allocate the global variables
1637 :
1638 174 : gto_basis_set%nset = nset
1639 174 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1640 174 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1641 174 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1642 174 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1643 174 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1644 174 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1645 174 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1646 174 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1647 :
1648 : ! Copy the basis set information into the data structure
1649 :
1650 500 : DO iset = 1, nset
1651 326 : gto_basis_set%lmax(iset) = lmax(iset)
1652 326 : gto_basis_set%lmin(iset) = lmin(iset)
1653 326 : gto_basis_set%npgf(iset) = npgf(iset)
1654 326 : gto_basis_set%nshell(iset) = nshell(iset)
1655 1370 : DO ishell = 1, nshell(iset)
1656 1044 : gto_basis_set%n(ishell, iset) = n(ishell, iset)
1657 1044 : gto_basis_set%l(ishell, iset) = l(ishell, iset)
1658 5656 : DO ipgf = 1, npgf(iset)
1659 5330 : gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset)
1660 : END DO
1661 : END DO
1662 1308 : DO ipgf = 1, npgf(iset)
1663 1134 : gto_basis_set%zet(ipgf, iset) = zet(ipgf, iset)
1664 : END DO
1665 : END DO
1666 :
1667 : ! Initialise the depending atomic kind information
1668 :
1669 174 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1670 174 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1671 174 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1672 174 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1673 174 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1674 174 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1675 174 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1676 174 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1677 :
1678 174 : maxco = 0
1679 174 : ncgf = 0
1680 174 : nsgf = 0
1681 :
1682 500 : DO iset = 1, nset
1683 326 : gto_basis_set%ncgf_set(iset) = 0
1684 326 : gto_basis_set%nsgf_set(iset) = 0
1685 1370 : DO ishell = 1, nshell(iset)
1686 1044 : lshell = gto_basis_set%l(ishell, iset)
1687 1044 : gto_basis_set%first_cgf(ishell, iset) = ncgf + 1
1688 1044 : ncgf = ncgf + nco(lshell)
1689 1044 : gto_basis_set%last_cgf(ishell, iset) = ncgf
1690 : gto_basis_set%ncgf_set(iset) = &
1691 1044 : gto_basis_set%ncgf_set(iset) + nco(lshell)
1692 1044 : gto_basis_set%first_sgf(ishell, iset) = nsgf + 1
1693 1044 : nsgf = nsgf + nso(lshell)
1694 1044 : gto_basis_set%last_sgf(ishell, iset) = nsgf
1695 : gto_basis_set%nsgf_set(iset) = &
1696 1370 : gto_basis_set%nsgf_set(iset) + nso(lshell)
1697 : END DO
1698 500 : maxco = MAX(maxco, npgf(iset)*ncoset(lmax(iset)))
1699 : END DO
1700 :
1701 174 : gto_basis_set%ncgf = ncgf
1702 174 : gto_basis_set%nsgf = nsgf
1703 :
1704 174 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1705 174 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1706 174 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1707 174 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1708 174 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1709 174 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1710 174 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1711 174 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1712 522 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
1713 :
1714 522 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1715 :
1716 174 : ncgf = 0
1717 174 : nsgf = 0
1718 :
1719 500 : DO iset = 1, nset
1720 1544 : DO ishell = 1, nshell(iset)
1721 1044 : lshell = gto_basis_set%l(ishell, iset)
1722 5040 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
1723 3996 : ncgf = ncgf + 1
1724 3996 : gto_basis_set%lx(ncgf) = indco(1, ico)
1725 3996 : gto_basis_set%ly(ncgf) = indco(2, ico)
1726 3996 : gto_basis_set%lz(ncgf) = indco(3, ico)
1727 : gto_basis_set%cgf_symbol(ncgf) = &
1728 : cgf_symbol(n(ishell, iset), (/gto_basis_set%lx(ncgf), &
1729 : gto_basis_set%ly(ncgf), &
1730 17028 : gto_basis_set%lz(ncgf)/))
1731 : END DO
1732 4606 : DO m = -lshell, lshell
1733 3236 : nsgf = nsgf + 1
1734 3236 : gto_basis_set%m(nsgf) = m
1735 : gto_basis_set%sgf_symbol(nsgf) = &
1736 4280 : sgf_symbol(n(ishell, iset), lshell, m)
1737 : END DO
1738 : END DO
1739 : END DO
1740 :
1741 174 : DEALLOCATE (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1742 :
1743 174 : IF (PRESENT(dft_section)) THEN
1744 162 : CALL section_vals_val_get(dft_section, "SORT_BASIS", i_val=sort_method)
1745 162 : CALL sort_gto_basis_set(gto_basis_set, sort_method)
1746 : END IF
1747 :
1748 174 : END SUBROUTINE read_gto_basis_set2
1749 :
1750 : ! **************************************************************************************************
1751 : !> \brief Set the components of Gaussian-type orbital (GTO) basis set data set.
1752 : !> \param gto_basis_set ...
1753 : !> \param name ...
1754 : !> \param aliases ...
1755 : !> \param norm_type ...
1756 : !> \param kind_radius ...
1757 : !> \param ncgf ...
1758 : !> \param nset ...
1759 : !> \param nsgf ...
1760 : !> \param cgf_symbol ...
1761 : !> \param sgf_symbol ...
1762 : !> \param norm_cgf ...
1763 : !> \param set_radius ...
1764 : !> \param lmax ...
1765 : !> \param lmin ...
1766 : !> \param lx ...
1767 : !> \param ly ...
1768 : !> \param lz ...
1769 : !> \param m ...
1770 : !> \param ncgf_set ...
1771 : !> \param npgf ...
1772 : !> \param nsgf_set ...
1773 : !> \param nshell ...
1774 : !> \param cphi ...
1775 : !> \param pgf_radius ...
1776 : !> \param sphi ...
1777 : !> \param scon ...
1778 : !> \param zet ...
1779 : !> \param first_cgf ...
1780 : !> \param first_sgf ...
1781 : !> \param l ...
1782 : !> \param last_cgf ...
1783 : !> \param last_sgf ...
1784 : !> \param n ...
1785 : !> \param gcc ...
1786 : !> \param short_kind_radius ...
1787 : !> \author MK
1788 : ! **************************************************************************************************
1789 34622 : SUBROUTINE set_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, &
1790 : nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, &
1791 : lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, &
1792 : cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, &
1793 : last_cgf, last_sgf, n, gcc, short_kind_radius)
1794 :
1795 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1796 : CHARACTER(LEN=default_string_length), INTENT(IN), &
1797 : OPTIONAL :: name, aliases
1798 : INTEGER, INTENT(IN), OPTIONAL :: norm_type
1799 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: kind_radius
1800 : INTEGER, INTENT(IN), OPTIONAL :: ncgf, nset, nsgf
1801 : CHARACTER(LEN=12), DIMENSION(:), OPTIONAL, POINTER :: cgf_symbol
1802 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: sgf_symbol
1803 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: norm_cgf, set_radius
1804 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: lmax, lmin, lx, ly, lz, m, ncgf_set, &
1805 : npgf, nsgf_set, nshell
1806 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cphi, pgf_radius, sphi, scon, zet
1807 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: first_cgf, first_sgf, l, last_cgf, &
1808 : last_sgf, n
1809 : REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
1810 : POINTER :: gcc
1811 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: short_kind_radius
1812 :
1813 34622 : IF (PRESENT(name)) gto_basis_set%name = name
1814 34622 : IF (PRESENT(aliases)) gto_basis_set%aliases = aliases
1815 34622 : IF (PRESENT(norm_type)) gto_basis_set%norm_type = norm_type
1816 34622 : IF (PRESENT(kind_radius)) gto_basis_set%kind_radius = kind_radius
1817 34622 : IF (PRESENT(short_kind_radius)) gto_basis_set%short_kind_radius = short_kind_radius
1818 34622 : IF (PRESENT(ncgf)) gto_basis_set%ncgf = ncgf
1819 34622 : IF (PRESENT(nset)) gto_basis_set%nset = nset
1820 34622 : IF (PRESENT(nsgf)) gto_basis_set%nsgf = nsgf
1821 34622 : IF (PRESENT(cgf_symbol)) gto_basis_set%cgf_symbol(:) = cgf_symbol(:)
1822 34622 : IF (PRESENT(sgf_symbol)) gto_basis_set%sgf_symbol(:) = sgf_symbol(:)
1823 34622 : IF (PRESENT(norm_cgf)) gto_basis_set%norm_cgf(:) = norm_cgf(:)
1824 155326 : IF (PRESENT(set_radius)) gto_basis_set%set_radius(:) = set_radius(:)
1825 34622 : IF (PRESENT(lmax)) gto_basis_set%lmax(:) = lmax(:)
1826 34622 : IF (PRESENT(lmin)) gto_basis_set%lmin(:) = lmin(:)
1827 34622 : IF (PRESENT(lx)) gto_basis_set%lx(:) = lx(:)
1828 34622 : IF (PRESENT(ly)) gto_basis_set%ly(:) = ly(:)
1829 34622 : IF (PRESENT(lz)) gto_basis_set%lz(:) = lz(:)
1830 34622 : IF (PRESENT(m)) gto_basis_set%m(:) = m(:)
1831 34622 : IF (PRESENT(ncgf_set)) gto_basis_set%ncgf_set(:) = ncgf_set(:)
1832 34622 : IF (PRESENT(npgf)) gto_basis_set%npgf(:) = npgf(:)
1833 34622 : IF (PRESENT(nsgf_set)) gto_basis_set%nsgf_set(:) = nsgf_set(:)
1834 34622 : IF (PRESENT(nshell)) gto_basis_set%nshell(:) = nshell(:)
1835 34622 : IF (PRESENT(cphi)) gto_basis_set%cphi(:, :) = cphi(:, :)
1836 477784 : IF (PRESENT(pgf_radius)) gto_basis_set%pgf_radius(:, :) = pgf_radius(:, :)
1837 34622 : IF (PRESENT(sphi)) gto_basis_set%sphi(:, :) = sphi(:, :)
1838 34622 : IF (PRESENT(scon)) gto_basis_set%scon(:, :) = scon(:, :)
1839 34622 : IF (PRESENT(zet)) gto_basis_set%zet(:, :) = zet(:, :)
1840 34622 : IF (PRESENT(first_cgf)) gto_basis_set%first_cgf(:, :) = first_cgf(:, :)
1841 34622 : IF (PRESENT(first_sgf)) gto_basis_set%first_sgf(:, :) = first_sgf(:, :)
1842 34622 : IF (PRESENT(l)) l(:, :) = gto_basis_set%l(:, :)
1843 34622 : IF (PRESENT(last_cgf)) gto_basis_set%last_cgf(:, :) = last_cgf(:, :)
1844 34622 : IF (PRESENT(last_sgf)) gto_basis_set%last_sgf(:, :) = last_sgf(:, :)
1845 34622 : IF (PRESENT(n)) gto_basis_set%n(:, :) = n(:, :)
1846 34622 : IF (PRESENT(gcc)) gto_basis_set%gcc(:, :, :) = gcc(:, :, :)
1847 :
1848 34622 : END SUBROUTINE set_gto_basis_set
1849 :
1850 : ! **************************************************************************************************
1851 : !> \brief Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
1852 : !> \param gto_basis_set ...
1853 : !> \param output_unit ...
1854 : !> \param header ...
1855 : !> \author MK
1856 : ! **************************************************************************************************
1857 139 : SUBROUTINE write_gto_basis_set(gto_basis_set, output_unit, header)
1858 :
1859 : TYPE(gto_basis_set_type), INTENT(IN) :: gto_basis_set
1860 : INTEGER, INTENT(in) :: output_unit
1861 : CHARACTER(len=*), OPTIONAL :: header
1862 :
1863 : INTEGER :: ipgf, iset, ishell
1864 :
1865 139 : IF (output_unit > 0) THEN
1866 :
1867 139 : IF (PRESENT(header)) THEN
1868 : WRITE (UNIT=output_unit, FMT="(/,T6,A,T41,A40)") &
1869 139 : TRIM(header), TRIM(gto_basis_set%name)
1870 : END IF
1871 :
1872 : WRITE (UNIT=output_unit, FMT="(/,(T8,A,T71,I10))") &
1873 139 : "Number of orbital shell sets: ", &
1874 139 : gto_basis_set%nset, &
1875 139 : "Number of orbital shells: ", &
1876 489 : SUM(gto_basis_set%nshell(:)), &
1877 139 : "Number of primitive Cartesian functions: ", &
1878 489 : SUM(gto_basis_set%npgf(:)), &
1879 139 : "Number of Cartesian basis functions: ", &
1880 139 : gto_basis_set%ncgf, &
1881 139 : "Number of spherical basis functions: ", &
1882 139 : gto_basis_set%nsgf, &
1883 139 : "Norm type: ", &
1884 278 : gto_basis_set%norm_type
1885 :
1886 : WRITE (UNIT=output_unit, FMT="(/,T6,A,T41,A40,/,/,T25,A)") &
1887 139 : "GTO basis set information for", TRIM(gto_basis_set%name), &
1888 278 : "Set Shell n l Exponent Coefficient"
1889 :
1890 489 : DO iset = 1, gto_basis_set%nset
1891 350 : WRITE (UNIT=output_unit, FMT="(A)") ""
1892 976 : DO ishell = 1, gto_basis_set%nshell(iset)
1893 : WRITE (UNIT=output_unit, &
1894 : FMT="(T25,I3,4X,I4,4X,I2,2X,I2,(T51,2F15.6))") &
1895 487 : iset, ishell, &
1896 487 : gto_basis_set%n(ishell, iset), &
1897 487 : gto_basis_set%l(ishell, iset), &
1898 1839 : (gto_basis_set%zet(ipgf, iset), &
1899 2326 : gto_basis_set%gcc(ipgf, ishell, iset), &
1900 3650 : ipgf=1, gto_basis_set%npgf(iset))
1901 : END DO
1902 : END DO
1903 :
1904 : END IF
1905 :
1906 139 : END SUBROUTINE write_gto_basis_set
1907 :
1908 : ! **************************************************************************************************
1909 :
1910 : ! **************************************************************************************************
1911 : !> \brief Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
1912 : !> \param orb_basis_set ...
1913 : !> \param output_unit ...
1914 : !> \param header ...
1915 : !> \author MK
1916 : ! **************************************************************************************************
1917 4515 : SUBROUTINE write_orb_basis_set(orb_basis_set, output_unit, header)
1918 :
1919 : TYPE(gto_basis_set_type), INTENT(IN) :: orb_basis_set
1920 : INTEGER, INTENT(in) :: output_unit
1921 : CHARACTER(len=*), OPTIONAL :: header
1922 :
1923 : INTEGER :: icgf, ico, ipgf, iset, ishell
1924 :
1925 4515 : IF (output_unit > 0) THEN
1926 4515 : IF (PRESENT(header)) THEN
1927 : WRITE (UNIT=output_unit, FMT="(/,T6,A,T41,A40)") &
1928 4515 : TRIM(header), TRIM(orb_basis_set%name)
1929 : END IF
1930 :
1931 : WRITE (UNIT=output_unit, FMT="(/,(T8,A,T71,I10))") &
1932 4515 : "Number of orbital shell sets: ", &
1933 4515 : orb_basis_set%nset, &
1934 4515 : "Number of orbital shells: ", &
1935 17679 : SUM(orb_basis_set%nshell(:)), &
1936 4515 : "Number of primitive Cartesian functions: ", &
1937 17679 : SUM(orb_basis_set%npgf(:)), &
1938 4515 : "Number of Cartesian basis functions: ", &
1939 4515 : orb_basis_set%ncgf, &
1940 4515 : "Number of spherical basis functions: ", &
1941 4515 : orb_basis_set%nsgf, &
1942 4515 : "Norm type: ", &
1943 9030 : orb_basis_set%norm_type
1944 :
1945 : WRITE (UNIT=output_unit, FMT="(/,T8,A,/,/,T25,A)") &
1946 4515 : "Normalised Cartesian orbitals:", &
1947 9030 : "Set Shell Orbital Exponent Coefficient"
1948 :
1949 4515 : icgf = 0
1950 :
1951 17679 : DO iset = 1, orb_basis_set%nset
1952 37098 : DO ishell = 1, orb_basis_set%nshell(iset)
1953 19419 : WRITE (UNIT=output_unit, FMT="(A)") ""
1954 85662 : DO ico = 1, nco(orb_basis_set%l(ishell, iset))
1955 53079 : icgf = icgf + 1
1956 : WRITE (UNIT=output_unit, &
1957 : FMT="(T25,I3,4X,I4,3X,A12,(T51,2F15.6))") &
1958 53079 : iset, ishell, orb_basis_set%cgf_symbol(icgf), &
1959 161070 : (orb_basis_set%zet(ipgf, iset), &
1960 : orb_basis_set%norm_cgf(icgf)* &
1961 214149 : orb_basis_set%gcc(ipgf, ishell, iset), &
1962 339726 : ipgf=1, orb_basis_set%npgf(iset))
1963 : END DO
1964 : END DO
1965 : END DO
1966 : END IF
1967 :
1968 4515 : END SUBROUTINE write_orb_basis_set
1969 :
1970 : ! **************************************************************************************************
1971 : !> \brief ...
1972 : !> \param sto_basis_set ...
1973 : ! **************************************************************************************************
1974 4546 : SUBROUTINE allocate_sto_basis_set(sto_basis_set)
1975 :
1976 : TYPE(sto_basis_set_type), POINTER :: sto_basis_set
1977 :
1978 4546 : CALL deallocate_sto_basis_set(sto_basis_set)
1979 :
1980 4546 : ALLOCATE (sto_basis_set)
1981 :
1982 4546 : END SUBROUTINE allocate_sto_basis_set
1983 :
1984 : ! **************************************************************************************************
1985 : !> \brief ...
1986 : !> \param sto_basis_set ...
1987 : ! **************************************************************************************************
1988 10816 : SUBROUTINE deallocate_sto_basis_set(sto_basis_set)
1989 :
1990 : TYPE(sto_basis_set_type), POINTER :: sto_basis_set
1991 :
1992 : ! -------------------------------------------------------------------------
1993 :
1994 10816 : IF (ASSOCIATED(sto_basis_set)) THEN
1995 4546 : IF (ASSOCIATED(sto_basis_set%symbol)) THEN
1996 4406 : DEALLOCATE (sto_basis_set%symbol)
1997 : END IF
1998 4546 : IF (ASSOCIATED(sto_basis_set%nq)) THEN
1999 4546 : DEALLOCATE (sto_basis_set%nq)
2000 : END IF
2001 4546 : IF (ASSOCIATED(sto_basis_set%lq)) THEN
2002 4546 : DEALLOCATE (sto_basis_set%lq)
2003 : END IF
2004 4546 : IF (ASSOCIATED(sto_basis_set%zet)) THEN
2005 4546 : DEALLOCATE (sto_basis_set%zet)
2006 : END IF
2007 :
2008 4546 : DEALLOCATE (sto_basis_set)
2009 : END IF
2010 10816 : END SUBROUTINE deallocate_sto_basis_set
2011 :
2012 : ! **************************************************************************************************
2013 : !> \brief ...
2014 : !> \param sto_basis_set ...
2015 : !> \param name ...
2016 : !> \param nshell ...
2017 : !> \param symbol ...
2018 : !> \param nq ...
2019 : !> \param lq ...
2020 : !> \param zet ...
2021 : !> \param maxlq ...
2022 : !> \param numsto ...
2023 : ! **************************************************************************************************
2024 4546 : SUBROUTINE get_sto_basis_set(sto_basis_set, name, nshell, symbol, nq, lq, zet, maxlq, numsto)
2025 :
2026 : TYPE(sto_basis_set_type), INTENT(IN) :: sto_basis_set
2027 : CHARACTER(LEN=default_string_length), &
2028 : INTENT(OUT), OPTIONAL :: name
2029 : INTEGER, INTENT(OUT), OPTIONAL :: nshell
2030 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: symbol
2031 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nq, lq
2032 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: zet
2033 : INTEGER, INTENT(OUT), OPTIONAL :: maxlq, numsto
2034 :
2035 : INTEGER :: iset
2036 :
2037 4546 : IF (PRESENT(name)) name = sto_basis_set%name
2038 4546 : IF (PRESENT(nshell)) nshell = sto_basis_set%nshell
2039 4546 : IF (PRESENT(symbol)) symbol => sto_basis_set%symbol
2040 4546 : IF (PRESENT(nq)) nq => sto_basis_set%nq
2041 4546 : IF (PRESENT(lq)) lq => sto_basis_set%lq
2042 4546 : IF (PRESENT(zet)) zet => sto_basis_set%zet
2043 4546 : IF (PRESENT(maxlq)) THEN
2044 0 : maxlq = MAXVAL(sto_basis_set%lq(1:sto_basis_set%nshell))
2045 : END IF
2046 4546 : IF (PRESENT(numsto)) THEN
2047 0 : numsto = 0
2048 0 : DO iset = 1, sto_basis_set%nshell
2049 0 : numsto = numsto + 2*sto_basis_set%lq(iset) + 1
2050 : END DO
2051 : END IF
2052 :
2053 4546 : END SUBROUTINE get_sto_basis_set
2054 :
2055 : ! **************************************************************************************************
2056 : !> \brief ...
2057 : !> \param sto_basis_set ...
2058 : !> \param name ...
2059 : !> \param nshell ...
2060 : !> \param symbol ...
2061 : !> \param nq ...
2062 : !> \param lq ...
2063 : !> \param zet ...
2064 : ! **************************************************************************************************
2065 4542 : SUBROUTINE set_sto_basis_set(sto_basis_set, name, nshell, symbol, nq, lq, zet)
2066 :
2067 : TYPE(sto_basis_set_type), INTENT(INOUT) :: sto_basis_set
2068 : CHARACTER(LEN=default_string_length), INTENT(IN), &
2069 : OPTIONAL :: name
2070 : INTEGER, INTENT(IN), OPTIONAL :: nshell
2071 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: symbol
2072 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nq, lq
2073 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: zet
2074 :
2075 : INTEGER :: ns
2076 :
2077 4542 : IF (PRESENT(name)) sto_basis_set%name = name
2078 4542 : IF (PRESENT(nshell)) sto_basis_set%nshell = nshell
2079 4542 : IF (PRESENT(symbol)) THEN
2080 4402 : ns = SIZE(symbol)
2081 4402 : IF (ASSOCIATED(sto_basis_set%symbol)) DEALLOCATE (sto_basis_set%symbol)
2082 13206 : ALLOCATE (sto_basis_set%symbol(1:ns))
2083 18260 : sto_basis_set%symbol(:) = symbol(:)
2084 : END IF
2085 4542 : IF (PRESENT(nq)) THEN
2086 4542 : ns = SIZE(nq)
2087 4542 : CALL reallocate(sto_basis_set%nq, 1, ns)
2088 18540 : sto_basis_set%nq = nq(:)
2089 : END IF
2090 4542 : IF (PRESENT(lq)) THEN
2091 4542 : ns = SIZE(lq)
2092 4542 : CALL reallocate(sto_basis_set%lq, 1, ns)
2093 18540 : sto_basis_set%lq = lq(:)
2094 : END IF
2095 4542 : IF (PRESENT(zet)) THEN
2096 4542 : ns = SIZE(zet)
2097 4542 : CALL reallocate(sto_basis_set%zet, 1, ns)
2098 18540 : sto_basis_set%zet = zet(:)
2099 : END IF
2100 :
2101 4542 : END SUBROUTINE set_sto_basis_set
2102 :
2103 : ! **************************************************************************************************
2104 : !> \brief ...
2105 : !> \param element_symbol ...
2106 : !> \param basis_set_name ...
2107 : !> \param sto_basis_set ...
2108 : !> \param para_env ...
2109 : !> \param dft_section ...
2110 : ! **************************************************************************************************
2111 4 : SUBROUTINE read_sto_basis_set(element_symbol, basis_set_name, sto_basis_set, para_env, dft_section)
2112 :
2113 : ! Read a Slater-type orbital (STO) basis set from the database file.
2114 :
2115 : CHARACTER(LEN=*), INTENT(IN) :: element_symbol, basis_set_name
2116 : TYPE(sto_basis_set_type), INTENT(INOUT) :: sto_basis_set
2117 : TYPE(mp_para_env_type), POINTER :: para_env
2118 : TYPE(section_vals_type), POINTER :: dft_section
2119 :
2120 : CHARACTER(LEN=10) :: nlsym
2121 : CHARACTER(LEN=2) :: lsym
2122 : CHARACTER(LEN=240) :: line
2123 : CHARACTER(LEN=242) :: line2
2124 : CHARACTER(len=default_path_length) :: basis_set_file_name, tmp
2125 : CHARACTER(LEN=default_path_length), DIMENSION(:), &
2126 4 : POINTER :: cbasis
2127 4 : CHARACTER(LEN=LEN(basis_set_name)) :: bsname
2128 4 : CHARACTER(LEN=LEN(basis_set_name)+2) :: bsname2
2129 4 : CHARACTER(LEN=LEN(element_symbol)) :: symbol
2130 4 : CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
2131 : INTEGER :: ibasis, irep, iset, nbasis, nq, nset, &
2132 : strlen1, strlen2
2133 : LOGICAL :: basis_found, found, match
2134 : REAL(KIND=dp) :: zet
2135 : TYPE(cp_parser_type) :: parser
2136 :
2137 4 : line = ""
2138 4 : line2 = ""
2139 4 : symbol = ""
2140 4 : symbol2 = ""
2141 4 : bsname = ""
2142 4 : bsname2 = ""
2143 :
2144 4 : nbasis = 1
2145 :
2146 4 : sto_basis_set%name = basis_set_name
2147 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
2148 4 : n_rep_val=nbasis)
2149 12 : ALLOCATE (cbasis(nbasis))
2150 8 : DO ibasis = 1, nbasis
2151 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
2152 4 : i_rep_val=ibasis, c_val=cbasis(ibasis))
2153 4 : basis_set_file_name = cbasis(ibasis)
2154 4 : tmp = basis_set_file_name
2155 8 : CALL uppercase(tmp)
2156 : END DO
2157 :
2158 : ! Search for the requested basis set in the basis set file
2159 : ! until the basis set is found or the end of file is reached
2160 :
2161 4 : basis_found = .FALSE.
2162 8 : basis_loop: DO ibasis = 1, nbasis
2163 4 : IF (basis_found) EXIT basis_loop
2164 4 : basis_set_file_name = cbasis(ibasis)
2165 4 : CALL parser_create(parser, basis_set_file_name, para_env=para_env)
2166 :
2167 4 : bsname = basis_set_name
2168 4 : symbol = element_symbol
2169 4 : irep = 0
2170 :
2171 4 : tmp = basis_set_name
2172 4 : CALL uppercase(tmp)
2173 :
2174 4 : IF (tmp .NE. "NONE") THEN
2175 : search_loop: DO
2176 :
2177 6 : CALL parser_search_string(parser, TRIM(bsname), .TRUE., found, line)
2178 6 : IF (found) THEN
2179 6 : CALL uppercase(symbol)
2180 6 : CALL uppercase(bsname)
2181 :
2182 6 : match = .FALSE.
2183 6 : CALL uppercase(line)
2184 : ! Check both the element symbol and the basis set name
2185 6 : line2 = " "//line//" "
2186 6 : symbol2 = " "//TRIM(symbol)//" "
2187 6 : bsname2 = " "//TRIM(bsname)//" "
2188 6 : strlen1 = LEN_TRIM(symbol2) + 1
2189 6 : strlen2 = LEN_TRIM(bsname2) + 1
2190 :
2191 6 : IF ((INDEX(line2, symbol2(:strlen1)) > 0) .AND. &
2192 4 : (INDEX(line2, bsname2(:strlen2)) > 0)) match = .TRUE.
2193 6 : IF (match) THEN
2194 : ! Read the basis set information
2195 4 : CALL parser_get_object(parser, nset, newline=.TRUE.)
2196 4 : sto_basis_set%nshell = nset
2197 :
2198 4 : CALL reallocate(sto_basis_set%nq, 1, nset)
2199 4 : CALL reallocate(sto_basis_set%lq, 1, nset)
2200 4 : CALL reallocate(sto_basis_set%zet, 1, nset)
2201 12 : ALLOCATE (sto_basis_set%symbol(nset))
2202 :
2203 20 : DO iset = 1, nset
2204 16 : CALL parser_get_object(parser, nq, newline=.TRUE.)
2205 16 : CALL parser_get_object(parser, lsym)
2206 16 : CALL parser_get_object(parser, zet)
2207 16 : sto_basis_set%nq(iset) = nq
2208 16 : sto_basis_set%zet(iset) = zet
2209 16 : WRITE (nlsym, "(I2,A)") nq, TRIM(lsym)
2210 16 : sto_basis_set%symbol(iset) = TRIM(nlsym)
2211 20 : SELECT CASE (TRIM(lsym))
2212 : CASE ("S", "s")
2213 12 : sto_basis_set%lq(iset) = 0
2214 : CASE ("P", "p")
2215 4 : sto_basis_set%lq(iset) = 1
2216 : CASE ("D", "d")
2217 0 : sto_basis_set%lq(iset) = 2
2218 : CASE ("F", "f")
2219 0 : sto_basis_set%lq(iset) = 3
2220 : CASE ("G", "g")
2221 0 : sto_basis_set%lq(iset) = 4
2222 : CASE ("H", "h")
2223 0 : sto_basis_set%lq(iset) = 5
2224 : CASE ("I", "i", "J", "j")
2225 0 : sto_basis_set%lq(iset) = 6
2226 : CASE ("K", "k")
2227 0 : sto_basis_set%lq(iset) = 7
2228 : CASE ("L", "l")
2229 0 : sto_basis_set%lq(iset) = 8
2230 : CASE ("M", "m")
2231 0 : sto_basis_set%lq(iset) = 9
2232 : CASE DEFAULT
2233 : CALL cp_abort(__LOCATION__, &
2234 : "The requested basis set <"//TRIM(bsname)// &
2235 16 : "> for element <"//TRIM(symbol)//"> has an invalid component: ")
2236 : END SELECT
2237 : END DO
2238 :
2239 : basis_found = .TRUE.
2240 : EXIT search_loop
2241 : END IF
2242 : ELSE
2243 : EXIT search_loop
2244 : END IF
2245 : END DO search_loop
2246 : ELSE
2247 4 : match = .FALSE.
2248 : END IF
2249 :
2250 12 : CALL parser_release(parser)
2251 :
2252 : END DO basis_loop
2253 :
2254 4 : IF (tmp .NE. "NONE") THEN
2255 4 : IF (.NOT. basis_found) THEN
2256 0 : basis_set_file_name = ""
2257 0 : DO ibasis = 1, nbasis
2258 0 : basis_set_file_name = TRIM(basis_set_file_name)//"<"//TRIM(cbasis(ibasis))//"> "
2259 : END DO
2260 : CALL cp_abort(__LOCATION__, &
2261 : "The requested basis set <"//TRIM(bsname)// &
2262 : "> for element <"//TRIM(symbol)//"> was not "// &
2263 : "found in the basis set files "// &
2264 0 : TRIM(basis_set_file_name))
2265 : END IF
2266 : END IF
2267 4 : DEALLOCATE (cbasis)
2268 :
2269 16 : END SUBROUTINE read_sto_basis_set
2270 :
2271 : ! **************************************************************************************************
2272 : !> \brief ...
2273 : !> \param sto_basis_set ...
2274 : !> \param gto_basis_set ...
2275 : !> \param ngauss ...
2276 : !> \param ortho ...
2277 : ! **************************************************************************************************
2278 4546 : SUBROUTINE create_gto_from_sto_basis(sto_basis_set, gto_basis_set, ngauss, ortho)
2279 :
2280 : TYPE(sto_basis_set_type), INTENT(IN) :: sto_basis_set
2281 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
2282 : INTEGER, INTENT(IN), OPTIONAL :: ngauss
2283 : LOGICAL, INTENT(IN), OPTIONAL :: ortho
2284 :
2285 : INTEGER, PARAMETER :: maxng = 6
2286 :
2287 : CHARACTER(LEN=default_string_length) :: name, sng
2288 : INTEGER :: i1, i2, ico, ipgf, iset, jset, l, &
2289 : lshell, m, maxco, maxl, ncgf, ng, ngs, &
2290 : np, nset, nsgf, nshell
2291 : INTEGER, DIMENSION(0:10) :: mxf
2292 4546 : INTEGER, DIMENSION(:), POINTER :: lq, nq
2293 : LOGICAL :: do_ortho
2294 4546 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gal, zal, zll
2295 4546 : REAL(KIND=dp), DIMENSION(:), POINTER :: zet
2296 : REAL(KIND=dp), DIMENSION(maxng) :: gcc, zetg
2297 :
2298 4546 : ng = 6
2299 4546 : IF (PRESENT(ngauss)) ng = ngauss
2300 4546 : IF (ng > maxng) CPABORT("Too many Gaussian primitives requested")
2301 4546 : do_ortho = .FALSE.
2302 4546 : IF (PRESENT(ortho)) do_ortho = ortho
2303 :
2304 4546 : CALL allocate_gto_basis_set(gto_basis_set)
2305 :
2306 : CALL get_sto_basis_set(sto_basis_set, name=name, nshell=nshell, nq=nq, &
2307 4546 : lq=lq, zet=zet)
2308 :
2309 18560 : maxl = MAXVAL(lq)
2310 4546 : CALL init_orbital_pointers(maxl)
2311 :
2312 4546 : CALL integer_to_string(ng, sng)
2313 4546 : gto_basis_set%name = TRIM(name)//"_STO-"//TRIM(sng)//"G"
2314 :
2315 4546 : nset = nshell
2316 4546 : gto_basis_set%nset = nset
2317 4546 : CALL reallocate(gto_basis_set%lmax, 1, nset)
2318 4546 : CALL reallocate(gto_basis_set%lmin, 1, nset)
2319 4546 : CALL reallocate(gto_basis_set%npgf, 1, nset)
2320 4546 : CALL reallocate(gto_basis_set%nshell, 1, nset)
2321 4546 : CALL reallocate(gto_basis_set%n, 1, 1, 1, nset)
2322 4546 : CALL reallocate(gto_basis_set%l, 1, 1, 1, nset)
2323 4546 : CALL reallocate(gto_basis_set%zet, 1, ng, 1, nset)
2324 4546 : CALL reallocate(gto_basis_set%gcc, 1, ng, 1, 1, 1, nset)
2325 :
2326 14350 : DO iset = 1, nset
2327 9804 : CALL get_sto_ng(zet(iset), ng, nq(iset), lq(iset), zetg, gcc)
2328 9804 : gto_basis_set%lmax(iset) = lq(iset)
2329 9804 : gto_basis_set%lmin(iset) = lq(iset)
2330 9804 : gto_basis_set%npgf(iset) = ng
2331 9804 : gto_basis_set%nshell(iset) = 1
2332 9804 : gto_basis_set%n(1, iset) = lq(iset) + 1
2333 9804 : gto_basis_set%l(1, iset) = lq(iset)
2334 70532 : DO ipgf = 1, ng
2335 56182 : gto_basis_set%gcc(ipgf, 1, iset) = gcc(ipgf)
2336 65986 : gto_basis_set%zet(ipgf, iset) = zetg(ipgf)
2337 : END DO
2338 : END DO
2339 :
2340 4546 : IF (do_ortho) THEN
2341 2088 : mxf = 0
2342 6864 : DO iset = 1, nset
2343 4776 : l = gto_basis_set%l(1, iset)
2344 6864 : mxf(l) = mxf(l) + 1
2345 : END DO
2346 25056 : m = MAXVAL(mxf)
2347 2088 : IF (m > 1) THEN
2348 4104 : ALLOCATE (gal(ng, nset), zal(ng, nset), zll(m*ng, 0:maxl))
2349 1368 : DO iset = 1, nset
2350 4560 : zal(1:ng, iset) = gto_basis_set%zet(1:ng, iset)
2351 5016 : gal(1:ng, iset) = gto_basis_set%gcc(1:ng, 1, iset)
2352 : END DO
2353 456 : CALL reallocate(gto_basis_set%zet, 1, m*ng, 1, nset)
2354 456 : CALL reallocate(gto_basis_set%gcc, 1, m*ng, 1, 1, 1, nset)
2355 1368 : DO iset = 1, nset
2356 912 : l = gto_basis_set%l(1, iset)
2357 1368 : gto_basis_set%npgf(iset) = ng*mxf(l)
2358 : END DO
2359 8664 : gto_basis_set%zet = 0.0_dp
2360 9576 : gto_basis_set%gcc = 0.0_dp
2361 4560 : zll = 0.0_dp
2362 456 : mxf = 0
2363 1368 : DO iset = 1, nset
2364 912 : l = gto_basis_set%l(1, iset)
2365 912 : mxf(l) = mxf(l) + 1
2366 912 : i1 = mxf(l)*ng - ng + 1
2367 912 : i2 = mxf(l)*ng
2368 4560 : zll(i1:i2, l) = zal(1:ng, iset)
2369 5016 : gto_basis_set%gcc(i1:i2, 1, iset) = gal(1:ng, iset)
2370 : END DO
2371 1368 : DO iset = 1, nset
2372 912 : l = gto_basis_set%l(1, iset)
2373 8664 : gto_basis_set%zet(:, iset) = zll(:, l)
2374 : END DO
2375 1368 : DO iset = 1, nset
2376 912 : l = gto_basis_set%l(1, iset)
2377 1824 : DO jset = 1, iset - 1
2378 1368 : IF (gto_basis_set%l(1, iset) == l) THEN
2379 456 : m = mxf(l)*ng
2380 : CALL orthofun(gto_basis_set%zet(1:m, iset), gto_basis_set%gcc(1:m, 1, iset), &
2381 456 : gto_basis_set%gcc(1:m, 1, jset), l)
2382 : END IF
2383 : END DO
2384 : END DO
2385 456 : DEALLOCATE (gal, zal, zll)
2386 : END IF
2387 : END IF
2388 :
2389 14350 : ngs = MAXVAL(gto_basis_set%npgf(1:nset))
2390 4546 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
2391 4546 : CALL reallocate(gto_basis_set%pgf_radius, 1, ngs, 1, nset)
2392 4546 : CALL reallocate(gto_basis_set%first_cgf, 1, 1, 1, nset)
2393 4546 : CALL reallocate(gto_basis_set%first_sgf, 1, 1, 1, nset)
2394 4546 : CALL reallocate(gto_basis_set%last_cgf, 1, 1, 1, nset)
2395 4546 : CALL reallocate(gto_basis_set%last_sgf, 1, 1, 1, nset)
2396 4546 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
2397 4546 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
2398 :
2399 4546 : maxco = 0
2400 4546 : ncgf = 0
2401 4546 : nsgf = 0
2402 :
2403 14350 : DO iset = 1, nset
2404 9804 : gto_basis_set%ncgf_set(iset) = 0
2405 9804 : gto_basis_set%nsgf_set(iset) = 0
2406 9804 : lshell = gto_basis_set%l(1, iset)
2407 9804 : gto_basis_set%first_cgf(1, iset) = ncgf + 1
2408 9804 : ncgf = ncgf + nco(lshell)
2409 9804 : gto_basis_set%last_cgf(1, iset) = ncgf
2410 : gto_basis_set%ncgf_set(iset) = &
2411 9804 : gto_basis_set%ncgf_set(iset) + nco(lshell)
2412 9804 : gto_basis_set%first_sgf(1, iset) = nsgf + 1
2413 9804 : nsgf = nsgf + nso(lshell)
2414 9804 : gto_basis_set%last_sgf(1, iset) = nsgf
2415 : gto_basis_set%nsgf_set(iset) = &
2416 9804 : gto_basis_set%nsgf_set(iset) + nso(lshell)
2417 9804 : ngs = gto_basis_set%npgf(iset)
2418 14350 : maxco = MAX(maxco, ngs*ncoset(lshell))
2419 : END DO
2420 :
2421 4546 : gto_basis_set%ncgf = ncgf
2422 4546 : gto_basis_set%nsgf = nsgf
2423 :
2424 4546 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
2425 4546 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
2426 4546 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
2427 4546 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
2428 4546 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
2429 4546 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
2430 4546 : CALL reallocate(gto_basis_set%m, 1, nsgf)
2431 4546 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
2432 13638 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
2433 13638 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
2434 :
2435 4546 : ncgf = 0
2436 4546 : nsgf = 0
2437 :
2438 14350 : DO iset = 1, nset
2439 9804 : lshell = gto_basis_set%l(1, iset)
2440 9804 : np = lshell + 1
2441 33214 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
2442 23410 : ncgf = ncgf + 1
2443 23410 : gto_basis_set%lx(ncgf) = indco(1, ico)
2444 23410 : gto_basis_set%ly(ncgf) = indco(2, ico)
2445 23410 : gto_basis_set%lz(ncgf) = indco(3, ico)
2446 : gto_basis_set%cgf_symbol(ncgf) = &
2447 : cgf_symbol(np, (/gto_basis_set%lx(ncgf), &
2448 : gto_basis_set%ly(ncgf), &
2449 103444 : gto_basis_set%lz(ncgf)/))
2450 : END DO
2451 36422 : DO m = -lshell, lshell
2452 22072 : nsgf = nsgf + 1
2453 22072 : gto_basis_set%m(nsgf) = m
2454 31876 : gto_basis_set%sgf_symbol(nsgf) = sgf_symbol(np, lshell, m)
2455 : END DO
2456 : END DO
2457 :
2458 4546 : gto_basis_set%norm_type = -1
2459 :
2460 9092 : END SUBROUTINE create_gto_from_sto_basis
2461 :
2462 : ! **************************************************************************************************
2463 : !> \brief ...
2464 : !> \param zet ...
2465 : !> \param co ...
2466 : !> \param cr ...
2467 : !> \param l ...
2468 : ! **************************************************************************************************
2469 456 : SUBROUTINE orthofun(zet, co, cr, l)
2470 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zet
2471 : REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: co, cr
2472 : INTEGER, INTENT(IN) :: l
2473 :
2474 : REAL(KIND=dp) :: ss
2475 :
2476 456 : CALL aovlp(l, zet, cr, cr, ss)
2477 4104 : cr(:) = cr(:)/SQRT(ss)
2478 456 : CALL aovlp(l, zet, co, cr, ss)
2479 4104 : co(:) = co(:) - ss*cr(:)
2480 456 : CALL aovlp(l, zet, co, co, ss)
2481 4104 : co(:) = co(:)/SQRT(ss)
2482 :
2483 456 : END SUBROUTINE orthofun
2484 :
2485 : ! **************************************************************************************************
2486 : !> \brief ...
2487 : !> \param l ...
2488 : !> \param zet ...
2489 : !> \param ca ...
2490 : !> \param cb ...
2491 : !> \param ss ...
2492 : ! **************************************************************************************************
2493 1368 : SUBROUTINE aovlp(l, zet, ca, cb, ss)
2494 : INTEGER, INTENT(IN) :: l
2495 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zet, ca, cb
2496 : REAL(KIND=dp), INTENT(OUT) :: ss
2497 :
2498 : INTEGER :: i, j, m
2499 : REAL(KIND=dp) :: ab, ai, aj, s00, sss
2500 :
2501 : !
2502 : ! use init_norm_cgf_orb
2503 : !
2504 1368 : m = SIZE(zet)
2505 1368 : ss = 0.0_dp
2506 12312 : DO i = 1, m
2507 10944 : ai = (2.0_dp*zet(i)/pi)**0.75_dp
2508 99864 : DO j = 1, m
2509 87552 : aj = (2.0_dp*zet(j)/pi)**0.75_dp
2510 87552 : ab = 1._dp/(zet(i) + zet(j))
2511 87552 : s00 = ai*aj*(pi*ab)**1.50_dp
2512 87552 : IF (l == 0) THEN
2513 : sss = s00
2514 0 : ELSEIF (l == 1) THEN
2515 0 : sss = s00*ab*0.5_dp
2516 : ELSE
2517 0 : CPABORT("aovlp lvalue")
2518 : END IF
2519 98496 : ss = ss + sss*ca(i)*cb(j)
2520 : END DO
2521 : END DO
2522 :
2523 1368 : END SUBROUTINE aovlp
2524 :
2525 : ! **************************************************************************************************
2526 : !> \brief ...
2527 : !> \param z ...
2528 : !> \param ne ...
2529 : !> \param n ...
2530 : !> \param l ...
2531 : !> \return ...
2532 : ! **************************************************************************************************
2533 21636 : PURE FUNCTION srules(z, ne, n, l)
2534 : ! Slater rules
2535 : INTEGER, INTENT(IN) :: z
2536 : INTEGER, DIMENSION(:, :), INTENT(IN) :: ne
2537 : INTEGER, INTENT(IN) :: n, l
2538 : REAL(dp) :: srules
2539 :
2540 : REAL(dp), DIMENSION(7), PARAMETER :: &
2541 : xns = (/1.0_dp, 2.0_dp, 3.0_dp, 3.7_dp, 4.0_dp, 4.2_dp, 4.4_dp/)
2542 :
2543 : INTEGER :: i, l1, l2, m, m1, m2, nn
2544 : REAL(dp) :: s
2545 :
2546 21636 : s = 0.0_dp
2547 : ! The complete shell
2548 21636 : l1 = MIN(l + 1, 4)
2549 21636 : nn = MIN(n, 7)
2550 : IF (l1 == 1) l2 = 2
2551 21636 : IF (l1 == 2) l2 = 1
2552 15269 : IF (l1 == 3) l2 = 4
2553 20211 : IF (l1 == 4) l2 = 3
2554 : ! Rule a) no contribution from shells further out
2555 : ! Rule b) 0.35 (1s 0.3) from each other electron in the same shell
2556 21636 : IF (n == 1) THEN
2557 6002 : m = ne(1, 1)
2558 6002 : s = s + 0.3_dp*REAL(m - 1, dp)
2559 : ELSE
2560 15634 : m = ne(l1, nn) + ne(l2, nn)
2561 15634 : s = s + 0.35_dp*REAL(m - 1, dp)
2562 : END IF
2563 : ! Rule c) if (s,p) shell 0.85 from each electron with n-1, and 1.0
2564 : ! from all electrons further in
2565 21636 : IF (l1 + l2 == 3) THEN
2566 20026 : IF (nn > 1) THEN
2567 14024 : m1 = ne(1, nn - 1) + ne(2, nn - 1) + ne(3, nn - 1) + ne(4, nn - 1)
2568 14024 : m2 = 0
2569 21942 : DO i = 1, nn - 2
2570 21942 : m2 = m2 + ne(1, i) + ne(2, i) + ne(3, i) + ne(4, I)
2571 : END DO
2572 14024 : s = s + 0.85_dp*REAL(m1, dp) + 1._dp*REAL(m2, dp)
2573 : END IF
2574 : ELSE
2575 : ! Rule d) if (d,f) shell 1.0 from each electron inside
2576 : m = 0
2577 6532 : DO i = 1, nn - 1
2578 6532 : m = m + ne(1, i) + ne(2, i) + ne(3, i) + ne(4, i)
2579 : END DO
2580 1610 : s = s + 1._dp*REAL(m, dp)
2581 : END IF
2582 : ! Slater exponent is (Z-S)/NS
2583 21636 : srules = (REAL(z, dp) - s)/xns(nn)
2584 21636 : END FUNCTION srules
2585 :
2586 : ! **************************************************************************************************
2587 : !> \brief sort basis sets w.r.t. radius
2588 : !> \param basis_set ...
2589 : !> \param sort_method ...
2590 : ! **************************************************************************************************
2591 11696 : SUBROUTINE sort_gto_basis_set(basis_set, sort_method)
2592 : TYPE(gto_basis_set_type), INTENT(INOUT) :: basis_set
2593 : INTEGER, INTENT(IN) :: sort_method
2594 :
2595 11696 : CHARACTER(LEN=12), DIMENSION(:), POINTER :: cgf_symbol
2596 11696 : CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
2597 : INTEGER :: ic, ic_max, icgf, icgf_new, icgf_old, ico, is, is_max, iset, isgf, isgf_new, &
2598 : isgf_old, ishell, lshell, maxco, maxpgf, maxshell, mm, nc, ncgf, ns, nset
2599 11696 : INTEGER, ALLOCATABLE, DIMENSION(:) :: sort_index
2600 11696 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: icgf_set, isgf_set
2601 11696 : INTEGER, DIMENSION(:), POINTER :: lx, ly, lz, m, npgf
2602 11696 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp
2603 11696 : REAL(dp), DIMENSION(:), POINTER :: set_radius
2604 11696 : REAL(dp), DIMENSION(:, :), POINTER :: zet
2605 11696 : REAL(KIND=dp), DIMENSION(:), POINTER :: norm_cgf
2606 11696 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: cphi, scon, sphi
2607 :
2608 11696 : NULLIFY (set_radius, zet)
2609 :
2610 11696 : IF (sort_method == basis_sort_default) RETURN
2611 :
2612 : CALL get_gto_basis_set(gto_basis_set=basis_set, &
2613 : nset=nset, &
2614 : maxshell=maxshell, &
2615 : maxpgf=maxpgf, &
2616 : maxco=maxco, &
2617 : ncgf=ncgf, &
2618 : npgf=npgf, &
2619 : set_radius=set_radius, &
2620 728 : zet=zet)
2621 :
2622 2184 : ALLOCATE (sort_index(nset))
2623 2184 : ALLOCATE (tmp(nset))
2624 : SELECT CASE (sort_method)
2625 : CASE (basis_sort_zet)
2626 4508 : DO iset = 1, nset
2627 13856 : tmp(iset) = MINVAL(basis_set%zet(:npgf(iset), iset))
2628 : END DO
2629 : CASE DEFAULT
2630 728 : CPABORT("Request basis sort criterion not implemented.")
2631 : END SELECT
2632 :
2633 728 : CALL sort(tmp(1:nset), nset, sort_index)
2634 :
2635 728 : ic_max = 0
2636 728 : is_max = 0
2637 4508 : DO iset = 1, nset
2638 3780 : ic = 0
2639 3780 : is = 0
2640 10104 : DO ishell = 1, basis_set%nshell(iset)
2641 22072 : DO ico = 1, nco(basis_set%l(ishell, iset))
2642 16476 : ic = ic + 1
2643 22072 : IF (ic > ic_max) ic_max = ic
2644 : END DO
2645 5596 : lshell = basis_set%l(ishell, iset)
2646 24092 : DO mm = -lshell, lshell
2647 14716 : is = is + 1
2648 20312 : IF (is > is_max) is_max = is
2649 : END DO
2650 : END DO
2651 : END DO
2652 :
2653 728 : icgf = 0
2654 728 : isgf = 0
2655 2912 : ALLOCATE (icgf_set(nset, ic_max))
2656 41850 : icgf_set(:, :) = 0
2657 2912 : ALLOCATE (isgf_set(nset, is_max))
2658 34206 : isgf_set(:, :) = 0
2659 :
2660 4508 : DO iset = 1, nset
2661 3780 : ic = 0
2662 3780 : is = 0
2663 10104 : DO ishell = 1, basis_set%nshell(iset)
2664 22072 : DO ico = 1, nco(basis_set%l(ishell, iset))
2665 16476 : icgf = icgf + 1
2666 16476 : ic = ic + 1
2667 22072 : icgf_set(iset, ic) = icgf
2668 : END DO
2669 5596 : lshell = basis_set%l(ishell, iset)
2670 24092 : DO mm = -lshell, lshell
2671 14716 : isgf = isgf + 1
2672 14716 : is = is + 1
2673 20312 : isgf_set(iset, is) = isgf
2674 : END DO
2675 : END DO
2676 : END DO
2677 :
2678 2184 : ALLOCATE (cgf_symbol(SIZE(basis_set%cgf_symbol)))
2679 2184 : ALLOCATE (norm_cgf(SIZE(basis_set%norm_cgf)))
2680 2184 : ALLOCATE (lx(SIZE(basis_set%lx)))
2681 2184 : ALLOCATE (ly(SIZE(basis_set%ly)))
2682 2184 : ALLOCATE (lz(SIZE(basis_set%lz)))
2683 2912 : ALLOCATE (cphi(SIZE(basis_set%cphi, 1), SIZE(basis_set%cphi, 2)))
2684 603940 : cphi = 0.0_dp
2685 2912 : ALLOCATE (sphi(SIZE(basis_set%sphi, 1), SIZE(basis_set%sphi, 2)))
2686 533192 : sphi = 0.0_dp
2687 2912 : ALLOCATE (scon(SIZE(basis_set%scon, 1), SIZE(basis_set%scon, 2)))
2688 533192 : scon = 0.0_dp
2689 :
2690 2184 : ALLOCATE (sgf_symbol(SIZE(basis_set%sgf_symbol)))
2691 2184 : ALLOCATE (m(SIZE(basis_set%m)))
2692 :
2693 : icgf_new = 0
2694 : isgf_new = 0
2695 4508 : DO iset = 1, nset
2696 37276 : DO ic = 1, ic_max
2697 33496 : icgf_old = icgf_set(sort_index(iset), ic)
2698 33496 : IF (icgf_old == 0) CYCLE
2699 16476 : icgf_new = icgf_new + 1
2700 16476 : norm_cgf(icgf_new) = basis_set%norm_cgf(icgf_old)
2701 16476 : lx(icgf_new) = basis_set%lx(icgf_old)
2702 16476 : ly(icgf_new) = basis_set%ly(icgf_old)
2703 16476 : lz(icgf_new) = basis_set%lz(icgf_old)
2704 603212 : cphi(:, icgf_new) = basis_set%cphi(:, icgf_old)
2705 37276 : cgf_symbol(icgf_new) = basis_set%cgf_symbol(icgf_old)
2706 : END DO
2707 31284 : DO is = 1, is_max
2708 26776 : isgf_old = isgf_set(sort_index(iset), is)
2709 26776 : IF (isgf_old == 0) CYCLE
2710 14716 : isgf_new = isgf_new + 1
2711 14716 : m(isgf_new) = basis_set%m(isgf_old)
2712 532464 : sphi(:, isgf_new) = basis_set%sphi(:, isgf_old)
2713 532464 : scon(:, isgf_new) = basis_set%scon(:, isgf_old)
2714 30556 : sgf_symbol(isgf_new) = basis_set%sgf_symbol(isgf_old)
2715 : END DO
2716 : END DO
2717 :
2718 728 : DEALLOCATE (basis_set%cgf_symbol)
2719 728 : basis_set%cgf_symbol => cgf_symbol
2720 728 : DEALLOCATE (basis_set%norm_cgf)
2721 728 : basis_set%norm_cgf => norm_cgf
2722 728 : DEALLOCATE (basis_set%lx)
2723 728 : basis_set%lx => lx
2724 728 : DEALLOCATE (basis_set%ly)
2725 728 : basis_set%ly => ly
2726 728 : DEALLOCATE (basis_set%lz)
2727 728 : basis_set%lz => lz
2728 728 : DEALLOCATE (basis_set%cphi)
2729 728 : basis_set%cphi => cphi
2730 728 : DEALLOCATE (basis_set%sphi)
2731 728 : basis_set%sphi => sphi
2732 728 : DEALLOCATE (basis_set%scon)
2733 728 : basis_set%scon => scon
2734 :
2735 728 : DEALLOCATE (basis_set%m)
2736 728 : basis_set%m => m
2737 728 : DEALLOCATE (basis_set%sgf_symbol)
2738 728 : basis_set%sgf_symbol => sgf_symbol
2739 :
2740 8288 : basis_set%lmax = basis_set%lmax(sort_index)
2741 8288 : basis_set%lmin = basis_set%lmin(sort_index)
2742 8288 : basis_set%npgf = basis_set%npgf(sort_index)
2743 8288 : basis_set%nshell = basis_set%nshell(sort_index)
2744 8288 : basis_set%ncgf_set = basis_set%ncgf_set(sort_index)
2745 8288 : basis_set%nsgf_set = basis_set%nsgf_set(sort_index)
2746 :
2747 22148 : basis_set%n(:, :) = basis_set%n(:, sort_index)
2748 22148 : basis_set%l(:, :) = basis_set%l(:, sort_index)
2749 24968 : basis_set%zet(:, :) = basis_set%zet(:, sort_index)
2750 :
2751 92184 : basis_set%gcc(:, :, :) = basis_set%gcc(:, :, sort_index)
2752 8288 : basis_set%set_radius(:) = basis_set%set_radius(sort_index)
2753 24968 : basis_set%pgf_radius(:, :) = basis_set%pgf_radius(:, sort_index)
2754 :
2755 728 : nc = 0
2756 728 : ns = 0
2757 4508 : DO iset = 1, nset
2758 10104 : DO ishell = 1, basis_set%nshell(iset)
2759 5596 : lshell = basis_set%l(ishell, iset)
2760 5596 : basis_set%first_cgf(ishell, iset) = nc + 1
2761 5596 : nc = nc + nco(lshell)
2762 5596 : basis_set%last_cgf(ishell, iset) = nc
2763 5596 : basis_set%first_sgf(ishell, iset) = ns + 1
2764 5596 : ns = ns + nso(lshell)
2765 9376 : basis_set%last_sgf(ishell, iset) = ns
2766 : END DO
2767 : END DO
2768 :
2769 12424 : END SUBROUTINE
2770 :
2771 0 : END MODULE basis_set_types
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