Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \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(), ccon => 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 : dump_gto_basis_set, &
131 : write_orb_basis_set
132 :
133 : PUBLIC :: allocate_sto_basis_set, &
134 : read_sto_basis_set, &
135 : create_gto_from_sto_basis, &
136 : deallocate_sto_basis_set, &
137 : set_sto_basis_set, &
138 : srules, process_gto_basis
139 :
140 : ! Public data types
141 : PUBLIC :: gto_basis_set_p_type, &
142 : gto_basis_set_type, &
143 : sto_basis_set_type
144 :
145 : CONTAINS
146 :
147 : ! **************************************************************************************************
148 : !> \brief ...
149 : !> \param gto_basis_set ...
150 : ! **************************************************************************************************
151 25988 : SUBROUTINE allocate_gto_basis_set(gto_basis_set)
152 :
153 : ! Allocate a Gaussian-type orbital (GTO) basis set data set.
154 :
155 : ! - Creation (26.10.2000,MK)
156 :
157 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
158 :
159 25988 : CALL deallocate_gto_basis_set(gto_basis_set)
160 :
161 25988 : ALLOCATE (gto_basis_set)
162 :
163 25988 : END SUBROUTINE allocate_gto_basis_set
164 :
165 : ! **************************************************************************************************
166 : !> \brief ...
167 : !> \param gto_basis_set ...
168 : ! **************************************************************************************************
169 52360 : SUBROUTINE deallocate_gto_basis_set(gto_basis_set)
170 :
171 : ! Deallocate a Gaussian-type orbital (GTO) basis set data set.
172 :
173 : ! - Creation (03.11.2000,MK)
174 :
175 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
176 :
177 52360 : IF (ASSOCIATED(gto_basis_set)) THEN
178 26372 : IF (ASSOCIATED(gto_basis_set%cgf_symbol)) DEALLOCATE (gto_basis_set%cgf_symbol)
179 26372 : IF (ASSOCIATED(gto_basis_set%sgf_symbol)) DEALLOCATE (gto_basis_set%sgf_symbol)
180 26372 : IF (ASSOCIATED(gto_basis_set%norm_cgf)) DEALLOCATE (gto_basis_set%norm_cgf)
181 26372 : IF (ASSOCIATED(gto_basis_set%set_radius)) DEALLOCATE (gto_basis_set%set_radius)
182 26372 : IF (ASSOCIATED(gto_basis_set%lmax)) DEALLOCATE (gto_basis_set%lmax)
183 26372 : IF (ASSOCIATED(gto_basis_set%lmin)) DEALLOCATE (gto_basis_set%lmin)
184 26372 : IF (ASSOCIATED(gto_basis_set%lx)) DEALLOCATE (gto_basis_set%lx)
185 26372 : IF (ASSOCIATED(gto_basis_set%ly)) DEALLOCATE (gto_basis_set%ly)
186 26372 : IF (ASSOCIATED(gto_basis_set%lz)) DEALLOCATE (gto_basis_set%lz)
187 26372 : IF (ASSOCIATED(gto_basis_set%m)) DEALLOCATE (gto_basis_set%m)
188 26372 : IF (ASSOCIATED(gto_basis_set%ncgf_set)) DEALLOCATE (gto_basis_set%ncgf_set)
189 26372 : IF (ASSOCIATED(gto_basis_set%npgf)) DEALLOCATE (gto_basis_set%npgf)
190 26372 : IF (ASSOCIATED(gto_basis_set%nsgf_set)) DEALLOCATE (gto_basis_set%nsgf_set)
191 26372 : IF (ASSOCIATED(gto_basis_set%nshell)) DEALLOCATE (gto_basis_set%nshell)
192 26372 : IF (ASSOCIATED(gto_basis_set%cphi)) DEALLOCATE (gto_basis_set%cphi)
193 26372 : IF (ASSOCIATED(gto_basis_set%pgf_radius)) DEALLOCATE (gto_basis_set%pgf_radius)
194 26372 : IF (ASSOCIATED(gto_basis_set%sphi)) DEALLOCATE (gto_basis_set%sphi)
195 26372 : IF (ASSOCIATED(gto_basis_set%scon)) DEALLOCATE (gto_basis_set%scon)
196 26372 : IF (ASSOCIATED(gto_basis_set%ccon)) DEALLOCATE (gto_basis_set%ccon)
197 26372 : IF (ASSOCIATED(gto_basis_set%zet)) DEALLOCATE (gto_basis_set%zet)
198 26372 : IF (ASSOCIATED(gto_basis_set%first_cgf)) DEALLOCATE (gto_basis_set%first_cgf)
199 26372 : IF (ASSOCIATED(gto_basis_set%first_sgf)) DEALLOCATE (gto_basis_set%first_sgf)
200 26372 : IF (ASSOCIATED(gto_basis_set%l)) DEALLOCATE (gto_basis_set%l)
201 26372 : IF (ASSOCIATED(gto_basis_set%last_cgf)) DEALLOCATE (gto_basis_set%last_cgf)
202 26372 : IF (ASSOCIATED(gto_basis_set%last_sgf)) DEALLOCATE (gto_basis_set%last_sgf)
203 26372 : IF (ASSOCIATED(gto_basis_set%n)) DEALLOCATE (gto_basis_set%n)
204 26372 : IF (ASSOCIATED(gto_basis_set%gcc)) DEALLOCATE (gto_basis_set%gcc)
205 26372 : DEALLOCATE (gto_basis_set)
206 : END IF
207 52360 : END SUBROUTINE deallocate_gto_basis_set
208 :
209 : ! **************************************************************************************************
210 : !> \brief ...
211 : !> \param basis_set_in ...
212 : !> \param basis_set_out ...
213 : ! **************************************************************************************************
214 4296 : SUBROUTINE copy_gto_basis_set(basis_set_in, basis_set_out)
215 :
216 : ! Copy a Gaussian-type orbital (GTO) basis set data set.
217 :
218 : TYPE(gto_basis_set_type), INTENT(IN) :: basis_set_in
219 : TYPE(gto_basis_set_type), POINTER :: basis_set_out
220 :
221 : INTEGER :: maxco, maxpgf, maxshell, ncgf, nset, nsgf
222 :
223 4296 : CALL allocate_gto_basis_set(basis_set_out)
224 :
225 4296 : basis_set_out%name = basis_set_in%name
226 4296 : basis_set_out%aliases = basis_set_in%aliases
227 4296 : basis_set_out%kind_radius = basis_set_in%kind_radius
228 4296 : basis_set_out%norm_type = basis_set_in%norm_type
229 4296 : basis_set_out%nset = basis_set_in%nset
230 4296 : basis_set_out%ncgf = basis_set_in%ncgf
231 4296 : basis_set_out%nsgf = basis_set_in%nsgf
232 4296 : nset = basis_set_in%nset
233 4296 : ncgf = basis_set_in%ncgf
234 4296 : nsgf = basis_set_in%nsgf
235 12888 : ALLOCATE (basis_set_out%cgf_symbol(ncgf))
236 12888 : ALLOCATE (basis_set_out%sgf_symbol(nsgf))
237 64312 : basis_set_out%cgf_symbol = basis_set_in%cgf_symbol
238 58086 : basis_set_out%sgf_symbol = basis_set_in%sgf_symbol
239 12888 : ALLOCATE (basis_set_out%norm_cgf(ncgf))
240 64312 : basis_set_out%norm_cgf = basis_set_in%norm_cgf
241 12888 : ALLOCATE (basis_set_out%set_radius(nset))
242 16924 : basis_set_out%set_radius = basis_set_in%set_radius
243 25776 : ALLOCATE (basis_set_out%lmax(nset), basis_set_out%lmin(nset), basis_set_out%npgf(nset), basis_set_out%nshell(nset))
244 16924 : basis_set_out%lmax = basis_set_in%lmax
245 16924 : basis_set_out%lmin = basis_set_in%lmin
246 16924 : basis_set_out%npgf = basis_set_in%npgf
247 16924 : basis_set_out%nshell = basis_set_in%nshell
248 30072 : ALLOCATE (basis_set_out%lx(ncgf), basis_set_out%ly(ncgf), basis_set_out%lz(ncgf), basis_set_out%m(nsgf))
249 64312 : basis_set_out%lx = basis_set_in%lx
250 64312 : basis_set_out%ly = basis_set_in%ly
251 64312 : basis_set_out%lz = basis_set_in%lz
252 58086 : basis_set_out%m = basis_set_in%m
253 12888 : ALLOCATE (basis_set_out%ncgf_set(nset), basis_set_out%nsgf_set(nset))
254 16924 : basis_set_out%ncgf_set = basis_set_in%ncgf_set
255 16924 : basis_set_out%nsgf_set = basis_set_in%nsgf_set
256 4296 : maxco = SIZE(basis_set_in%cphi, 1)
257 38664 : ALLOCATE (basis_set_out%cphi(maxco, ncgf), basis_set_out%sphi(maxco, nsgf), basis_set_out%scon(maxco, nsgf))
258 12888 : ALLOCATE (basis_set_out%ccon(maxco, ncgf))
259 1547630 : basis_set_out%cphi = basis_set_in%cphi
260 1325652 : basis_set_out%sphi = basis_set_in%sphi
261 1325652 : basis_set_out%scon = basis_set_in%scon
262 1547630 : basis_set_out%ccon = 0.0_dp
263 4296 : IF (ASSOCIATED(basis_set_in%ccon)) THEN
264 4110 : IF ((SIZE(basis_set_in%ccon, 1) == maxco) .AND. (SIZE(basis_set_in%ccon, 2) == ncgf)) THEN
265 1535612 : basis_set_out%ccon = basis_set_in%ccon
266 : END IF
267 : END IF
268 16924 : maxpgf = MAXVAL(basis_set_in%npgf)
269 25776 : ALLOCATE (basis_set_out%pgf_radius(maxpgf, nset), basis_set_out%zet(maxpgf, nset))
270 61272 : basis_set_out%pgf_radius = basis_set_in%pgf_radius
271 61272 : basis_set_out%zet = basis_set_in%zet
272 16924 : maxshell = MAXVAL(basis_set_in%nshell)
273 25776 : ALLOCATE (basis_set_out%first_cgf(maxshell, nset), basis_set_out%first_sgf(maxshell, nset))
274 21480 : ALLOCATE (basis_set_out%last_cgf(maxshell, nset), basis_set_out%last_sgf(maxshell, nset))
275 44680 : basis_set_out%first_cgf = basis_set_in%first_cgf
276 44680 : basis_set_out%first_sgf = basis_set_in%first_sgf
277 44680 : basis_set_out%last_cgf = basis_set_in%last_cgf
278 44680 : basis_set_out%last_sgf = basis_set_in%last_sgf
279 21480 : ALLOCATE (basis_set_out%n(maxshell, nset), basis_set_out%l(maxshell, nset))
280 44680 : basis_set_out%n = basis_set_in%n
281 44680 : basis_set_out%l = basis_set_in%l
282 21480 : ALLOCATE (basis_set_out%gcc(maxpgf, maxshell, nset))
283 153300 : basis_set_out%gcc = basis_set_in%gcc
284 :
285 4296 : END SUBROUTINE copy_gto_basis_set
286 :
287 : ! **************************************************************************************************
288 : !> \brief ...
289 : !> \param basis_set ...
290 : !> \param pbasis ...
291 : !> \param lmax ...
292 : ! **************************************************************************************************
293 258 : SUBROUTINE create_primitive_basis_set(basis_set, pbasis, lmax)
294 :
295 : ! Create a primitives only basis set
296 :
297 : TYPE(gto_basis_set_type), INTENT(IN) :: basis_set
298 : TYPE(gto_basis_set_type), POINTER :: pbasis
299 : INTEGER, INTENT(IN), OPTIONAL :: lmax
300 :
301 : INTEGER :: i, ico, ip, ipgf, iset, ishell, l, lm, &
302 : lshell, m, maxco, mpgf, nc, ncgf, ns, &
303 : nset, nsgf
304 258 : INTEGER, ALLOCATABLE, DIMENSION(:) :: nindex, nprim
305 : REAL(KIND=dp) :: zet0
306 258 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: zet, zeta
307 :
308 870 : mpgf = SUM(basis_set%npgf)
309 870 : lm = MAXVAL(basis_set%lmax)
310 2838 : ALLOCATE (zet(mpgf, 0:lm), zeta(mpgf, lm + 1), nindex(mpgf), nprim(0:lm))
311 258 : zet = 0.0_dp
312 258 : zeta = 0.0_dp
313 910 : DO l = 0, lm
314 652 : ip = 0
315 2340 : DO iset = 1, basis_set%nset
316 2340 : IF (basis_set%lmin(iset) <= l .AND. basis_set%lmax(iset) >= l) THEN
317 2778 : DO ipgf = 1, basis_set%npgf(iset)
318 2126 : ip = ip + 1
319 2778 : zet(ip, l) = basis_set%zet(ipgf, iset)
320 : END DO
321 : END IF
322 : END DO
323 910 : nprim(l) = ip
324 : END DO
325 :
326 : ! sort exponents
327 910 : DO l = 0, lm
328 2778 : zet(1:nprim(l), l) = -zet(1:nprim(l), l)
329 652 : CALL sort(zet(1:nprim(l), l), nprim(l), nindex)
330 : ! remove duplicates
331 652 : ip = 0
332 652 : zet0 = 0.0_dp
333 2778 : DO i = 1, nprim(l)
334 2778 : IF (ABS(zet0 - zet(i, l)) > 1.e-6_dp) THEN
335 2126 : ip = ip + 1
336 2126 : zeta(ip, l + 1) = zet(i, l)
337 : END IF
338 : END DO
339 652 : nprim(l) = ip
340 : !
341 3036 : zeta(1:ip, l + 1) = -zeta(1:ip, l + 1)
342 : END DO
343 :
344 258 : CALL allocate_gto_basis_set(pbasis)
345 :
346 258 : IF (PRESENT(lmax)) THEN
347 : ! if requested, reduce max l val
348 22 : lm = MIN(lm, lmax)
349 : END IF
350 :
351 258 : IF (LEN_TRIM(basis_set%name) + 10 > default_string_length) THEN
352 0 : CPWARN("The name of the primitive basis set will be truncated.")
353 : END IF
354 258 : pbasis%name = TRIM(basis_set%name)//"_primitive"
355 258 : pbasis%kind_radius = basis_set%kind_radius
356 258 : pbasis%short_kind_radius = basis_set%short_kind_radius
357 258 : pbasis%norm_type = basis_set%norm_type
358 258 : nset = lm + 1
359 258 : pbasis%nset = nset
360 1548 : ALLOCATE (pbasis%lmax(nset), pbasis%lmin(nset), pbasis%npgf(nset), pbasis%nshell(nset))
361 852 : DO iset = 1, nset
362 594 : pbasis%lmax(iset) = iset - 1
363 594 : pbasis%lmin(iset) = iset - 1
364 594 : pbasis%npgf(iset) = nprim(iset - 1)
365 852 : pbasis%nshell(iset) = nprim(iset - 1)
366 : END DO
367 258 : pbasis%ncgf = 0
368 258 : pbasis%nsgf = 0
369 852 : DO l = 0, lm
370 594 : pbasis%ncgf = pbasis%ncgf + nprim(l)*((l + 1)*(l + 2))/2
371 852 : pbasis%nsgf = pbasis%nsgf + nprim(l)*(2*l + 1)
372 : END DO
373 910 : mpgf = MAXVAL(nprim)
374 1032 : ALLOCATE (pbasis%zet(mpgf, nset))
375 3280 : pbasis%zet(1:mpgf, 1:nset) = zeta(1:mpgf, 1:nset)
376 :
377 1548 : ALLOCATE (pbasis%l(mpgf, nset), pbasis%n(mpgf, nset))
378 852 : DO iset = 1, nset
379 2746 : DO ip = 1, nprim(iset - 1)
380 1894 : pbasis%l(ip, iset) = iset - 1
381 2488 : pbasis%n(ip, iset) = iset + ip - 1
382 : END DO
383 : END DO
384 :
385 774 : ALLOCATE (pbasis%cgf_symbol(pbasis%ncgf))
386 774 : ALLOCATE (pbasis%lx(pbasis%ncgf))
387 774 : ALLOCATE (pbasis%ly(pbasis%ncgf))
388 774 : ALLOCATE (pbasis%lz(pbasis%ncgf))
389 774 : ALLOCATE (pbasis%m(pbasis%nsgf))
390 774 : ALLOCATE (pbasis%sgf_symbol(pbasis%nsgf))
391 774 : ALLOCATE (pbasis%ncgf_set(nset), pbasis%nsgf_set(nset))
392 :
393 258 : ncgf = 0
394 258 : nsgf = 0
395 852 : DO iset = 1, nset
396 594 : l = iset - 1
397 594 : pbasis%ncgf_set(iset) = nprim(l)*((l + 1)*(l + 2))/2
398 594 : pbasis%nsgf_set(iset) = nprim(l)*(2*l + 1)
399 2746 : DO ishell = 1, pbasis%nshell(iset)
400 1894 : lshell = pbasis%l(ishell, iset)
401 7812 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
402 5918 : ncgf = ncgf + 1
403 5918 : pbasis%lx(ncgf) = indco(1, ico)
404 5918 : pbasis%ly(ncgf) = indco(2, ico)
405 5918 : pbasis%lz(ncgf) = indco(3, ico)
406 : pbasis%cgf_symbol(ncgf) = &
407 25566 : cgf_symbol(pbasis%n(ishell, iset), [pbasis%lx(ncgf), pbasis%ly(ncgf), pbasis%lz(ncgf)])
408 : END DO
409 7746 : DO m = -lshell, lshell
410 5258 : nsgf = nsgf + 1
411 5258 : pbasis%m(nsgf) = m
412 7152 : pbasis%sgf_symbol(nsgf) = sgf_symbol(pbasis%n(ishell, iset), lshell, m)
413 : END DO
414 : END DO
415 : END DO
416 258 : CPASSERT(ncgf == pbasis%ncgf)
417 258 : CPASSERT(nsgf == pbasis%nsgf)
418 :
419 1290 : ALLOCATE (pbasis%gcc(mpgf, mpgf, nset))
420 15124 : pbasis%gcc = 0.0_dp
421 852 : DO iset = 1, nset
422 3280 : DO i = 1, mpgf
423 3022 : pbasis%gcc(i, i, iset) = 1.0_dp
424 : END DO
425 : END DO
426 :
427 774 : ALLOCATE (pbasis%first_cgf(mpgf, nset))
428 774 : ALLOCATE (pbasis%first_sgf(mpgf, nset))
429 774 : ALLOCATE (pbasis%last_cgf(mpgf, nset))
430 774 : ALLOCATE (pbasis%last_sgf(mpgf, nset))
431 258 : nc = 0
432 258 : ns = 0
433 258 : maxco = 0
434 852 : DO iset = 1, nset
435 2488 : DO ishell = 1, pbasis%nshell(iset)
436 1894 : lshell = pbasis%l(ishell, iset)
437 1894 : pbasis%first_cgf(ishell, iset) = nc + 1
438 1894 : nc = nc + nco(lshell)
439 1894 : pbasis%last_cgf(ishell, iset) = nc
440 1894 : pbasis%first_sgf(ishell, iset) = ns + 1
441 1894 : ns = ns + nso(lshell)
442 2488 : pbasis%last_sgf(ishell, iset) = ns
443 : END DO
444 852 : maxco = MAX(maxco, pbasis%npgf(iset)*ncoset(pbasis%lmax(iset)))
445 : END DO
446 :
447 774 : ALLOCATE (pbasis%norm_cgf(ncgf))
448 1032 : ALLOCATE (pbasis%cphi(maxco, ncgf))
449 309752 : pbasis%cphi = 0.0_dp
450 1032 : ALLOCATE (pbasis%sphi(maxco, nsgf))
451 258948 : pbasis%sphi = 0.0_dp
452 774 : ALLOCATE (pbasis%scon(maxco, ncgf))
453 309752 : pbasis%scon = 0.0_dp
454 774 : ALLOCATE (pbasis%ccon(maxco, ncgf))
455 309752 : pbasis%ccon = 0.0_dp
456 774 : ALLOCATE (pbasis%set_radius(nset))
457 774 : ALLOCATE (pbasis%pgf_radius(mpgf, nset))
458 3280 : pbasis%pgf_radius = 0.0_dp
459 :
460 258 : CALL init_orb_basis_set(pbasis)
461 :
462 258 : DEALLOCATE (zet, zeta, nindex, nprim)
463 :
464 258 : END SUBROUTINE create_primitive_basis_set
465 :
466 : ! **************************************************************************************************
467 : !> \brief ...
468 : !> \param basis_set ...
469 : !> \param basis_set_add ...
470 : ! **************************************************************************************************
471 224 : SUBROUTINE combine_basis_sets(basis_set, basis_set_add)
472 :
473 : ! Combine two Gaussian-type orbital (GTO) basis sets.
474 :
475 : TYPE(gto_basis_set_type), INTENT(INOUT) :: basis_set
476 : TYPE(gto_basis_set_type), INTENT(IN) :: basis_set_add
477 :
478 224 : CHARACTER(LEN=12), DIMENSION(:), POINTER :: cgf_symbol
479 224 : CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
480 : INTEGER :: iset, ishell, lshell, maxco, maxpgf, &
481 : maxshell, nc, ncgf, ncgfn, ncgfo, ns, &
482 : nset, nsetn, nseto, nsgf, nsgfn, nsgfo
483 :
484 224 : IF (LEN_TRIM(basis_set%name) + LEN_TRIM(basis_set_add%name) > default_string_length) THEN
485 0 : CPWARN("The name of the combined GTO basis set will be truncated.")
486 : END IF
487 224 : basis_set%name = TRIM(basis_set%name)//TRIM(basis_set_add%name)
488 224 : basis_set%nset = basis_set%nset + basis_set_add%nset
489 224 : basis_set%ncgf = basis_set%ncgf + basis_set_add%ncgf
490 224 : basis_set%nsgf = basis_set%nsgf + basis_set_add%nsgf
491 224 : nset = basis_set%nset
492 224 : ncgf = basis_set%ncgf
493 224 : nsgf = basis_set%nsgf
494 :
495 224 : nsetn = basis_set_add%nset
496 224 : nseto = nset - nsetn
497 224 : CALL reallocate(basis_set%set_radius, 1, nset) ! to be defined later
498 224 : CALL reallocate(basis_set%lmax, 1, nset)
499 224 : CALL reallocate(basis_set%lmin, 1, nset)
500 224 : CALL reallocate(basis_set%npgf, 1, nset)
501 224 : CALL reallocate(basis_set%nshell, 1, nset)
502 772 : basis_set%lmax(nseto + 1:nset) = basis_set_add%lmax(1:nsetn)
503 772 : basis_set%lmin(nseto + 1:nset) = basis_set_add%lmin(1:nsetn)
504 772 : basis_set%npgf(nseto + 1:nset) = basis_set_add%npgf(1:nsetn)
505 772 : basis_set%nshell(nseto + 1:nset) = basis_set_add%nshell(1:nsetn)
506 224 : CALL reallocate(basis_set%ncgf_set, 1, nset)
507 224 : CALL reallocate(basis_set%nsgf_set, 1, nset)
508 772 : basis_set%ncgf_set(nseto + 1:nset) = basis_set_add%ncgf_set(1:nsetn)
509 772 : basis_set%nsgf_set(nseto + 1:nset) = basis_set_add%nsgf_set(1:nsetn)
510 :
511 224 : nsgfn = basis_set_add%nsgf
512 224 : nsgfo = nsgf - nsgfn
513 224 : ncgfn = basis_set_add%ncgf
514 224 : ncgfo = ncgf - ncgfn
515 :
516 1120 : ALLOCATE (cgf_symbol(ncgf), sgf_symbol(nsgf))
517 2482 : cgf_symbol(1:ncgfo) = basis_set%cgf_symbol(1:ncgfo)
518 5856 : cgf_symbol(ncgfo + 1:ncgf) = basis_set_add%cgf_symbol(1:ncgfn)
519 2350 : sgf_symbol(1:nsgfo) = basis_set%sgf_symbol(1:nsgfo)
520 5200 : sgf_symbol(nsgfo + 1:nsgf) = basis_set_add%sgf_symbol(1:nsgfn)
521 224 : DEALLOCATE (basis_set%cgf_symbol, basis_set%sgf_symbol)
522 672 : ALLOCATE (basis_set%cgf_symbol(ncgf), basis_set%sgf_symbol(nsgf))
523 8114 : basis_set%cgf_symbol = cgf_symbol
524 7326 : basis_set%sgf_symbol = sgf_symbol
525 224 : DEALLOCATE (cgf_symbol, sgf_symbol)
526 :
527 224 : CALL reallocate(basis_set%lx, 1, ncgf)
528 224 : CALL reallocate(basis_set%ly, 1, ncgf)
529 224 : CALL reallocate(basis_set%lz, 1, ncgf)
530 224 : CALL reallocate(basis_set%m, 1, nsgf)
531 5856 : basis_set%lx(ncgfo + 1:ncgf) = basis_set_add%lx(1:ncgfn)
532 5856 : basis_set%ly(ncgfo + 1:ncgf) = basis_set_add%ly(1:ncgfn)
533 5856 : basis_set%lz(ncgfo + 1:ncgf) = basis_set_add%lz(1:ncgfn)
534 5200 : basis_set%m(nsgfo + 1:nsgf) = basis_set_add%m(1:nsgfn)
535 :
536 1148 : maxpgf = MAXVAL(basis_set%npgf)
537 224 : CALL reallocate(basis_set%zet, 1, maxpgf, 1, nset)
538 224 : nc = SIZE(basis_set_add%zet, 1)
539 772 : DO iset = 1, nsetn
540 2964 : basis_set%zet(1:nc, nseto + iset) = basis_set_add%zet(1:nc, iset)
541 : END DO
542 :
543 1148 : maxshell = MAXVAL(basis_set%nshell)
544 224 : CALL reallocate(basis_set%l, 1, maxshell, 1, nset)
545 224 : CALL reallocate(basis_set%n, 1, maxshell, 1, nset)
546 224 : nc = SIZE(basis_set_add%l, 1)
547 772 : DO iset = 1, nsetn
548 2740 : basis_set%l(1:nc, nseto + iset) = basis_set_add%l(1:nc, iset)
549 2964 : basis_set%n(1:nc, nseto + iset) = basis_set_add%n(1:nc, iset)
550 : END DO
551 :
552 224 : CALL reallocate(basis_set%first_cgf, 1, maxshell, 1, nset)
553 224 : CALL reallocate(basis_set%first_sgf, 1, maxshell, 1, nset)
554 224 : CALL reallocate(basis_set%last_cgf, 1, maxshell, 1, nset)
555 224 : CALL reallocate(basis_set%last_sgf, 1, maxshell, 1, nset)
556 224 : nc = 0
557 224 : ns = 0
558 1148 : DO iset = 1, nset
559 3774 : DO ishell = 1, basis_set%nshell(iset)
560 2626 : lshell = basis_set%l(ishell, iset)
561 2626 : basis_set%first_cgf(ishell, iset) = nc + 1
562 2626 : nc = nc + nco(lshell)
563 2626 : basis_set%last_cgf(ishell, iset) = nc
564 2626 : basis_set%first_sgf(ishell, iset) = ns + 1
565 2626 : ns = ns + nso(lshell)
566 3550 : basis_set%last_sgf(ishell, iset) = ns
567 : END DO
568 : END DO
569 :
570 224 : CALL reallocate(basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
571 224 : nc = SIZE(basis_set_add%gcc, 1)
572 224 : ns = SIZE(basis_set_add%gcc, 2)
573 772 : DO iset = 1, nsetn
574 13492 : basis_set%gcc(1:nc, 1:ns, nseto + iset) = basis_set_add%gcc(1:nc, 1:ns, iset)
575 : END DO
576 :
577 : ! these arrays are determined later using initialization calls
578 224 : CALL reallocate(basis_set%norm_cgf, 1, ncgf)
579 224 : maxco = MAX(SIZE(basis_set%cphi, 1), SIZE(basis_set_add%cphi, 1))
580 224 : CALL reallocate(basis_set%cphi, 1, maxco, 1, ncgf)
581 224 : CALL reallocate(basis_set%sphi, 1, maxco, 1, nsgf)
582 224 : CALL reallocate(basis_set%scon, 1, maxco, 1, nsgf)
583 224 : CALL reallocate(basis_set%ccon, 1, maxco, 1, ncgf)
584 224 : CALL reallocate(basis_set%pgf_radius, 1, maxpgf, 1, nset)
585 :
586 224 : END SUBROUTINE combine_basis_sets
587 :
588 : ! **************************************************************************************************
589 : !> \brief ...
590 : !> \param gto_basis_set ...
591 : !> \param name ...
592 : !> \param aliases ...
593 : !> \param norm_type ...
594 : !> \param kind_radius ...
595 : !> \param ncgf ...
596 : !> \param nset ...
597 : !> \param nsgf ...
598 : !> \param cgf_symbol ...
599 : !> \param sgf_symbol ...
600 : !> \param norm_cgf ...
601 : !> \param set_radius ...
602 : !> \param lmax ...
603 : !> \param lmin ...
604 : !> \param lx ...
605 : !> \param ly ...
606 : !> \param lz ...
607 : !> \param m ...
608 : !> \param ncgf_set ...
609 : !> \param npgf ...
610 : !> \param nsgf_set ...
611 : !> \param nshell ...
612 : !> \param cphi ...
613 : !> \param pgf_radius ...
614 : !> \param sphi ...
615 : !> \param scon ...
616 : !> \param zet ...
617 : !> \param first_cgf ...
618 : !> \param first_sgf ...
619 : !> \param l ...
620 : !> \param last_cgf ...
621 : !> \param last_sgf ...
622 : !> \param n ...
623 : !> \param gcc ...
624 : !> \param maxco ...
625 : !> \param maxl ...
626 : !> \param maxpgf ...
627 : !> \param maxsgf_set ...
628 : !> \param maxshell ...
629 : !> \param maxso ...
630 : !> \param nco_sum ...
631 : !> \param npgf_sum ...
632 : !> \param nshell_sum ...
633 : !> \param maxder ...
634 : !> \param short_kind_radius ...
635 : !> \param npgf_seg_sum number of primitives in "segmented contraction format"
636 : !> \param ccon ...
637 : ! **************************************************************************************************
638 37564061 : SUBROUTINE get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, &
639 : nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, &
640 : m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, &
641 : last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, &
642 : npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
643 :
644 : ! Get informations about a Gaussian-type orbital (GTO) basis set.
645 :
646 : ! - Creation (10.01.2002,MK)
647 :
648 : TYPE(gto_basis_set_type), INTENT(IN) :: gto_basis_set
649 : CHARACTER(LEN=default_string_length), &
650 : INTENT(OUT), OPTIONAL :: name, aliases
651 : INTEGER, INTENT(OUT), OPTIONAL :: norm_type
652 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: kind_radius
653 : INTEGER, INTENT(OUT), OPTIONAL :: ncgf, nset, nsgf
654 : CHARACTER(LEN=12), DIMENSION(:), OPTIONAL, POINTER :: cgf_symbol
655 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: sgf_symbol
656 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: norm_cgf, set_radius
657 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: lmax, lmin, lx, ly, lz, m, ncgf_set, &
658 : npgf, nsgf_set, nshell
659 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cphi, pgf_radius, sphi, scon, zet
660 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: first_cgf, first_sgf, l, last_cgf, &
661 : last_sgf, n
662 : REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
663 : POINTER :: gcc
664 : INTEGER, INTENT(OUT), OPTIONAL :: maxco, maxl, maxpgf, maxsgf_set, &
665 : maxshell, maxso, nco_sum, npgf_sum, &
666 : nshell_sum
667 : INTEGER, INTENT(IN), OPTIONAL :: maxder
668 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: short_kind_radius
669 : INTEGER, INTENT(OUT), OPTIONAL :: npgf_seg_sum
670 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ccon
671 :
672 : INTEGER :: iset, nder
673 :
674 37564061 : IF (PRESENT(name)) name = gto_basis_set%name
675 37564061 : IF (PRESENT(aliases)) aliases = gto_basis_set%aliases
676 37564061 : IF (PRESENT(norm_type)) norm_type = gto_basis_set%norm_type
677 37564061 : IF (PRESENT(kind_radius)) kind_radius = gto_basis_set%kind_radius
678 37564061 : IF (PRESENT(short_kind_radius)) short_kind_radius = gto_basis_set%short_kind_radius
679 37564061 : IF (PRESENT(ncgf)) ncgf = gto_basis_set%ncgf
680 37564061 : IF (PRESENT(nset)) nset = gto_basis_set%nset
681 37564061 : IF (PRESENT(nsgf)) nsgf = gto_basis_set%nsgf
682 37564061 : IF (PRESENT(cgf_symbol)) cgf_symbol => gto_basis_set%cgf_symbol
683 37564061 : IF (PRESENT(sgf_symbol)) sgf_symbol => gto_basis_set%sgf_symbol
684 37564061 : IF (PRESENT(norm_cgf)) norm_cgf => gto_basis_set%norm_cgf
685 37564061 : IF (PRESENT(set_radius)) set_radius => gto_basis_set%set_radius
686 37564061 : IF (PRESENT(lmax)) lmax => gto_basis_set%lmax
687 37564061 : IF (PRESENT(lmin)) lmin => gto_basis_set%lmin
688 37564061 : IF (PRESENT(lx)) lx => gto_basis_set%lx
689 37564061 : IF (PRESENT(ly)) ly => gto_basis_set%ly
690 37564061 : IF (PRESENT(lz)) lz => gto_basis_set%lz
691 37564061 : IF (PRESENT(m)) m => gto_basis_set%m
692 37564061 : IF (PRESENT(ncgf_set)) ncgf_set => gto_basis_set%ncgf_set
693 37564061 : IF (PRESENT(npgf)) npgf => gto_basis_set%npgf
694 37564061 : IF (PRESENT(nsgf_set)) nsgf_set => gto_basis_set%nsgf_set
695 37564061 : IF (PRESENT(nshell)) nshell => gto_basis_set%nshell
696 37564061 : IF (PRESENT(cphi)) cphi => gto_basis_set%cphi
697 37564061 : IF (PRESENT(pgf_radius)) pgf_radius => gto_basis_set%pgf_radius
698 37564061 : IF (PRESENT(sphi)) sphi => gto_basis_set%sphi
699 37564061 : IF (PRESENT(scon)) scon => gto_basis_set%scon
700 37564061 : IF (PRESENT(ccon)) ccon => gto_basis_set%ccon
701 37564061 : IF (PRESENT(zet)) zet => gto_basis_set%zet
702 37564061 : IF (PRESENT(first_cgf)) first_cgf => gto_basis_set%first_cgf
703 37564061 : IF (PRESENT(first_sgf)) first_sgf => gto_basis_set%first_sgf
704 37564061 : IF (PRESENT(l)) l => gto_basis_set%l
705 37564061 : IF (PRESENT(last_cgf)) last_cgf => gto_basis_set%last_cgf
706 37564061 : IF (PRESENT(last_sgf)) last_sgf => gto_basis_set%last_sgf
707 37564061 : IF (PRESENT(n)) n => gto_basis_set%n
708 37564061 : IF (PRESENT(gcc)) gcc => gto_basis_set%gcc
709 37564061 : IF (PRESENT(maxco)) THEN
710 8377666 : maxco = 0
711 8377666 : IF (PRESENT(maxder)) THEN
712 0 : nder = maxder
713 : ELSE
714 : nder = 0
715 : END IF
716 27786195 : DO iset = 1, gto_basis_set%nset
717 : maxco = MAX(maxco, gto_basis_set%npgf(iset)* &
718 27786195 : ncoset(gto_basis_set%lmax(iset) + nder))
719 : END DO
720 : END IF
721 37564061 : IF (PRESENT(maxl)) THEN
722 8232577 : maxl = -1
723 26534979 : DO iset = 1, gto_basis_set%nset
724 26534979 : maxl = MAX(maxl, gto_basis_set%lmax(iset))
725 : END DO
726 : END IF
727 37564061 : IF (PRESENT(maxpgf)) THEN
728 6002 : maxpgf = 0
729 25188 : DO iset = 1, gto_basis_set%nset
730 25188 : maxpgf = MAX(maxpgf, gto_basis_set%npgf(iset))
731 : END DO
732 : END IF
733 37564061 : IF (PRESENT(maxsgf_set)) THEN
734 504232 : maxsgf_set = 0
735 2444863 : DO iset = 1, gto_basis_set%nset
736 2444863 : maxsgf_set = MAX(maxsgf_set, gto_basis_set%nsgf_set(iset))
737 : END DO
738 : END IF
739 37564061 : IF (PRESENT(maxshell)) THEN ! MAXVAL on structure component avoided
740 3626 : maxshell = 0
741 15450 : DO iset = 1, gto_basis_set%nset
742 15450 : maxshell = MAX(maxshell, gto_basis_set%nshell(iset))
743 : END DO
744 : END IF
745 37564061 : IF (PRESENT(maxso)) THEN
746 1539899 : maxso = 0
747 5660669 : DO iset = 1, gto_basis_set%nset
748 : maxso = MAX(maxso, gto_basis_set%npgf(iset)* &
749 5660669 : nsoset(gto_basis_set%lmax(iset)))
750 : END DO
751 : END IF
752 :
753 37564061 : IF (PRESENT(nco_sum)) THEN
754 176804 : nco_sum = 0
755 562244 : DO iset = 1, gto_basis_set%nset
756 : nco_sum = nco_sum + gto_basis_set%npgf(iset)* &
757 562244 : ncoset(gto_basis_set%lmax(iset))
758 : END DO
759 : END IF
760 37582406 : IF (PRESENT(npgf_sum)) npgf_sum = SUM(gto_basis_set%npgf)
761 37582412 : IF (PRESENT(nshell_sum)) nshell_sum = SUM(gto_basis_set%nshell)
762 37564061 : IF (PRESENT(npgf_seg_sum)) THEN
763 22 : npgf_seg_sum = 0
764 100 : DO iset = 1, gto_basis_set%nset
765 100 : npgf_seg_sum = npgf_seg_sum + gto_basis_set%npgf(iset)*gto_basis_set%nshell(iset)
766 : END DO
767 : END IF
768 :
769 37564061 : END SUBROUTINE get_gto_basis_set
770 :
771 : ! **************************************************************************************************
772 : !> \brief ...
773 : !> \param gto_basis_set ...
774 : ! **************************************************************************************************
775 12 : SUBROUTINE init_aux_basis_set(gto_basis_set)
776 :
777 : ! Initialise a Gaussian-type orbital (GTO) basis set data set.
778 :
779 : ! - Creation (06.12.2000,MK)
780 :
781 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
782 :
783 : CHARACTER(len=*), PARAMETER :: routineN = 'init_aux_basis_set'
784 :
785 : INTEGER :: handle
786 :
787 : ! -------------------------------------------------------------------------
788 :
789 6 : IF (.NOT. ASSOCIATED(gto_basis_set)) RETURN
790 :
791 6 : CALL timeset(routineN, handle)
792 :
793 12 : SELECT CASE (gto_basis_set%norm_type)
794 : CASE (0)
795 : ! No normalisation requested
796 : CASE (1)
797 6 : CALL init_norm_cgf_aux_2(gto_basis_set)
798 : CASE (2)
799 : ! WARNING this was never tested
800 0 : CALL init_norm_cgf_aux(gto_basis_set)
801 : CASE DEFAULT
802 6 : CPABORT("Normalization method not specified")
803 : END SELECT
804 :
805 : ! Initialise the transformation matrices "pgf" -> "cgf"
806 6 : CALL init_cphi_and_sphi(gto_basis_set, .FALSE.)
807 :
808 6 : CALL timestop(handle)
809 :
810 : END SUBROUTINE init_aux_basis_set
811 :
812 : ! **************************************************************************************************
813 : !> \brief ...
814 : !> \param gto_basis_set ...
815 : !> \param lccon ...
816 : ! **************************************************************************************************
817 43614 : SUBROUTINE init_cphi_and_sphi(gto_basis_set, lccon)
818 :
819 : ! Initialise the matrices for the transformation of primitive Cartesian
820 : ! Gaussian-type functions to contracted Cartesian (cphi) and spherical
821 : ! (sphi) Gaussian-type functions.
822 :
823 : ! - Creation (20.09.2000,MK)
824 :
825 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
826 : LOGICAL, INTENT(IN), OPTIONAL :: lccon
827 :
828 : CHARACTER(len=*), PARAMETER :: routineN = 'init_cphi_and_sphi'
829 :
830 : INTEGER :: first_cgf, first_sgf, handle, icgf, ico, &
831 : ipgf, iset, ishell, l, last_sgf, lmax, &
832 : lmin, n, n1, n2, ncgf, nn, nn1, nn2, &
833 : npgf, nsgf
834 : LOGICAL :: my_lccon
835 :
836 21807 : my_lccon = .FALSE.
837 21807 : IF (PRESENT(lccon)) my_lccon = lccon
838 : ! -------------------------------------------------------------------------
839 : ! Build the Cartesian transformation matrix "cphi"
840 :
841 21807 : CALL timeset(routineN, handle)
842 :
843 7869006 : gto_basis_set%cphi = 0.0_dp
844 79648 : DO iset = 1, gto_basis_set%nset
845 57841 : n = ncoset(gto_basis_set%lmax(iset))
846 173457 : DO ishell = 1, gto_basis_set%nshell(iset)
847 344021 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
848 151650 : gto_basis_set%last_cgf(ishell, iset)
849 : ico = coset(gto_basis_set%lx(icgf), &
850 : gto_basis_set%ly(icgf), &
851 250212 : gto_basis_set%lz(icgf))
852 1151101 : DO ipgf = 1, gto_basis_set%npgf(iset)
853 : gto_basis_set%cphi(ico, icgf) = gto_basis_set%norm_cgf(icgf)* &
854 807080 : gto_basis_set%gcc(ipgf, ishell, iset)
855 1057292 : ico = ico + n
856 : END DO
857 : END DO
858 : END DO
859 : END DO
860 :
861 : ! Build the spherical transformation matrix "sphi"
862 :
863 21807 : n = SIZE(gto_basis_set%cphi, 1)
864 :
865 6915651 : gto_basis_set%sphi = 0.0_dp
866 21807 : IF (n > 0) THEN
867 21797 : lmax = -1
868 : ! Ensure proper setup of orbtramat
869 79632 : DO iset = 1, gto_basis_set%nset
870 173435 : DO ishell = 1, gto_basis_set%nshell(iset)
871 151638 : lmax = MAX(lmax, gto_basis_set%l(ishell, iset))
872 : END DO
873 : END DO
874 21797 : CALL init_spherical_harmonics(lmax, -1)
875 :
876 79632 : DO iset = 1, gto_basis_set%nset
877 173435 : DO ishell = 1, gto_basis_set%nshell(iset)
878 93803 : l = gto_basis_set%l(ishell, iset)
879 93803 : first_cgf = gto_basis_set%first_cgf(ishell, iset)
880 93803 : first_sgf = gto_basis_set%first_sgf(ishell, iset)
881 93803 : ncgf = nco(l)
882 93803 : nsgf = nso(l)
883 : CALL dgemm("N", "T", n, nsgf, ncgf, &
884 : 1.0_dp, gto_basis_set%cphi(1, first_cgf), n, &
885 : orbtramat(l)%c2s(1, 1), nsgf, &
886 151638 : 0.0_dp, gto_basis_set%sphi(1, first_sgf), n)
887 : END DO
888 : END DO
889 : END IF
890 :
891 : ! Build the reduced transformation matrix "scon"
892 : ! This matrix transforms from cartesian primitifs to spherical contracted functions
893 : ! "scon" only includes primitifs (lmin -> lmax), whereas sphi is (0 -> lmax)
894 :
895 21807 : n = SIZE(gto_basis_set%scon, 1)
896 :
897 6966455 : gto_basis_set%scon = 0.0_dp
898 21807 : IF (n > 0) THEN
899 79632 : DO iset = 1, gto_basis_set%nset
900 57835 : lmin = gto_basis_set%lmin(iset)
901 57835 : lmax = gto_basis_set%lmax(iset)
902 57835 : npgf = gto_basis_set%npgf(iset)
903 57835 : nn = ncoset(lmax) - ncoset(lmin - 1)
904 173435 : DO ishell = 1, gto_basis_set%nshell(iset)
905 93803 : first_sgf = gto_basis_set%first_sgf(ishell, iset)
906 93803 : last_sgf = gto_basis_set%last_sgf(ishell, iset)
907 492925 : DO ipgf = 1, npgf
908 341287 : nn1 = (ipgf - 1)*ncoset(lmax) + ncoset(lmin - 1) + 1
909 341287 : nn2 = ipgf*ncoset(lmax)
910 341287 : n1 = (ipgf - 1)*nn + 1
911 341287 : n2 = ipgf*nn
912 5831995 : gto_basis_set%scon(n1:n2, first_sgf:last_sgf) = gto_basis_set%sphi(nn1:nn2, first_sgf:last_sgf)
913 : END DO
914 : END DO
915 : END DO
916 : END IF
917 :
918 21807 : IF (my_lccon) THEN
919 19349 : IF (.NOT. ASSOCIATED(gto_basis_set%ccon)) THEN
920 256 : CALL reallocate(gto_basis_set%ccon, 1, SIZE(gto_basis_set%cphi, 1), 1, gto_basis_set%ncgf)
921 19093 : ELSE IF ((SIZE(gto_basis_set%ccon, 1) /= SIZE(gto_basis_set%cphi, 1)) .OR. &
922 : (SIZE(gto_basis_set%ccon, 2) /= gto_basis_set%ncgf)) THEN
923 0 : CALL reallocate(gto_basis_set%ccon, 1, SIZE(gto_basis_set%cphi, 1), 1, gto_basis_set%ncgf)
924 : END IF
925 19349 : n = SIZE(gto_basis_set%ccon, 1)
926 7409486 : gto_basis_set%ccon = 0.0_dp
927 19349 : IF (n > 0) THEN
928 69978 : DO iset = 1, gto_basis_set%nset
929 50637 : lmin = gto_basis_set%lmin(iset)
930 50637 : lmax = gto_basis_set%lmax(iset)
931 50637 : npgf = gto_basis_set%npgf(iset)
932 50637 : nn = ncoset(lmax) - ncoset(lmin - 1)
933 152153 : DO ishell = 1, gto_basis_set%nshell(iset)
934 82175 : first_sgf = gto_basis_set%first_cgf(ishell, iset)
935 82175 : last_sgf = gto_basis_set%last_cgf(ishell, iset)
936 450453 : DO ipgf = 1, npgf
937 317641 : nn1 = (ipgf - 1)*ncoset(lmax) + ncoset(lmin - 1) + 1
938 317641 : nn2 = ipgf*ncoset(lmax)
939 317641 : n1 = (ipgf - 1)*nn + 1
940 317641 : n2 = ipgf*nn
941 6154570 : gto_basis_set%ccon(n1:n2, first_sgf:last_sgf) = gto_basis_set%cphi(nn1:nn2, first_sgf:last_sgf)
942 : END DO
943 : END DO
944 : END DO
945 : END IF
946 : END IF
947 :
948 21807 : CALL timestop(handle)
949 :
950 21807 : END SUBROUTINE init_cphi_and_sphi
951 :
952 : ! **************************************************************************************************
953 : !> \brief ...
954 : !> \param gto_basis_set ...
955 : ! **************************************************************************************************
956 0 : SUBROUTINE init_norm_cgf_aux(gto_basis_set)
957 :
958 : ! Initialise the normalization factors of the contracted Cartesian Gaussian
959 : ! functions, if the Gaussian functions represent charge distributions.
960 :
961 : ! - Creation (07.12.2000,MK)
962 :
963 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
964 :
965 : INTEGER :: icgf, ico, ipgf, iset, ishell, jco, &
966 : jpgf, ll, lmax, lmin, lx, ly, lz, n, &
967 : npgfa
968 : REAL(KIND=dp) :: fnorm, gcca, gccb
969 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ff
970 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gaa
971 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: vv
972 0 : REAL(KIND=dp), DIMENSION(:), POINTER :: rpgfa, zeta
973 :
974 : ! -------------------------------------------------------------------------
975 :
976 0 : n = 0
977 0 : ll = 0
978 0 : DO iset = 1, gto_basis_set%nset
979 0 : n = MAX(n, gto_basis_set%npgf(iset)*ncoset(gto_basis_set%lmax(iset)))
980 0 : ll = MAX(ll, gto_basis_set%lmax(iset))
981 : END DO
982 :
983 0 : ALLOCATE (gaa(n, n))
984 0 : ALLOCATE (vv(ncoset(ll), ncoset(ll), ll + ll + 1))
985 0 : ALLOCATE (ff(0:ll + ll))
986 :
987 0 : DO iset = 1, gto_basis_set%nset
988 0 : lmax = gto_basis_set%lmax(iset)
989 0 : lmin = gto_basis_set%lmin(iset)
990 0 : n = ncoset(lmax)
991 0 : npgfa = gto_basis_set%npgf(iset)
992 0 : rpgfa => gto_basis_set%pgf_radius(1:npgfa, iset)
993 0 : zeta => gto_basis_set%zet(1:npgfa, iset)
994 : CALL coulomb2(lmax, npgfa, zeta, rpgfa, lmin, &
995 : lmax, npgfa, zeta, rpgfa, lmin, &
996 0 : [0.0_dp, 0.0_dp, 0.0_dp], 0.0_dp, gaa, vv, ff(0:))
997 0 : DO ishell = 1, gto_basis_set%nshell(iset)
998 0 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
999 0 : gto_basis_set%last_cgf(ishell, iset)
1000 0 : lx = gto_basis_set%lx(icgf)
1001 0 : ly = gto_basis_set%ly(icgf)
1002 0 : lz = gto_basis_set%lz(icgf)
1003 0 : ico = coset(lx, ly, lz)
1004 0 : fnorm = 0.0_dp
1005 0 : DO ipgf = 1, npgfa
1006 0 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
1007 0 : jco = coset(lx, ly, lz)
1008 0 : DO jpgf = 1, npgfa
1009 0 : gccb = gto_basis_set%gcc(jpgf, ishell, iset)
1010 0 : fnorm = fnorm + gcca*gccb*gaa(ico, jco)
1011 0 : jco = jco + n
1012 : END DO
1013 0 : ico = ico + n
1014 : END DO
1015 0 : gto_basis_set%norm_cgf(icgf) = 1.0_dp/SQRT(fnorm)
1016 : END DO
1017 : END DO
1018 : END DO
1019 :
1020 0 : DEALLOCATE (vv, ff)
1021 0 : DEALLOCATE (gaa)
1022 :
1023 0 : END SUBROUTINE init_norm_cgf_aux
1024 :
1025 : ! **************************************************************************************************
1026 : !> \brief ...
1027 : !> \param gto_basis_set ...
1028 : ! **************************************************************************************************
1029 6 : ELEMENTAL SUBROUTINE init_norm_cgf_aux_2(gto_basis_set)
1030 :
1031 : ! Initialise the normalization factors of the auxiliary Cartesian Gaussian
1032 : ! functions (Kim-Gordon polarization basis) Norm = 1.
1033 :
1034 : ! - Creation (07.12.2000,GT)
1035 :
1036 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1037 :
1038 : INTEGER :: icgf, iset, ishell
1039 :
1040 92 : DO iset = 1, gto_basis_set%nset
1041 178 : DO ishell = 1, gto_basis_set%nshell(iset)
1042 396 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
1043 172 : gto_basis_set%last_cgf(ishell, iset)
1044 396 : gto_basis_set%norm_cgf(icgf) = 1.0_dp
1045 : END DO
1046 : END DO
1047 : END DO
1048 :
1049 6 : END SUBROUTINE init_norm_cgf_aux_2
1050 :
1051 : ! **************************************************************************************************
1052 : !> \brief Initialise the normalization factors of the contracted Cartesian Gaussian functions.
1053 : !> \param gto_basis_set ...
1054 : !> \author MK
1055 : ! **************************************************************************************************
1056 19349 : ELEMENTAL SUBROUTINE init_norm_cgf_orb(gto_basis_set)
1057 :
1058 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1059 :
1060 : INTEGER :: icgf, ipgf, iset, ishell, jpgf, l, lx, &
1061 : ly, lz
1062 : REAL(KIND=dp) :: expzet, fnorm, gcca, gccb, prefac, zeta, &
1063 : zetb
1064 :
1065 69986 : DO iset = 1, gto_basis_set%nset
1066 152161 : DO ishell = 1, gto_basis_set%nshell(iset)
1067 :
1068 82175 : l = gto_basis_set%l(ishell, iset)
1069 :
1070 82175 : expzet = 0.5_dp*REAL(2*l + 3, dp)
1071 :
1072 82175 : fnorm = 0.0_dp
1073 :
1074 399816 : DO ipgf = 1, gto_basis_set%npgf(iset)
1075 317641 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
1076 317641 : zeta = gto_basis_set%zet(ipgf, iset)
1077 2307647 : DO jpgf = 1, gto_basis_set%npgf(iset)
1078 1907831 : gccb = gto_basis_set%gcc(jpgf, ishell, iset)
1079 1907831 : zetb = gto_basis_set%zet(jpgf, iset)
1080 2225472 : fnorm = fnorm + gcca*gccb/(zeta + zetb)**expzet
1081 : END DO
1082 : END DO
1083 :
1084 82175 : fnorm = 0.5_dp**l*pi**1.5_dp*fnorm
1085 :
1086 304927 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
1087 132812 : gto_basis_set%last_cgf(ishell, iset)
1088 222752 : lx = gto_basis_set%lx(icgf)
1089 222752 : ly = gto_basis_set%ly(icgf)
1090 222752 : lz = gto_basis_set%lz(icgf)
1091 222752 : prefac = dfac(2*lx - 1)*dfac(2*ly - 1)*dfac(2*lz - 1)
1092 304927 : gto_basis_set%norm_cgf(icgf) = 1.0_dp/SQRT(prefac*fnorm)
1093 : END DO
1094 :
1095 : END DO
1096 : END DO
1097 :
1098 19349 : END SUBROUTINE init_norm_cgf_orb
1099 :
1100 : ! **************************************************************************************************
1101 : !> \brief Initialise the normalization factors of the contracted Cartesian Gaussian
1102 : !> functions used for frozen density representation.
1103 : !> \param gto_basis_set ...
1104 : !> \author GT
1105 : ! **************************************************************************************************
1106 0 : ELEMENTAL SUBROUTINE init_norm_cgf_orb_den(gto_basis_set)
1107 :
1108 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1109 :
1110 : INTEGER :: icgf, ipgf, iset, ishell, l
1111 : REAL(KIND=dp) :: expzet, gcca, prefac, zeta
1112 :
1113 0 : DO iset = 1, gto_basis_set%nset
1114 0 : DO ishell = 1, gto_basis_set%nshell(iset)
1115 0 : l = gto_basis_set%l(ishell, iset)
1116 0 : expzet = 0.5_dp*REAL(2*l + 3, dp)
1117 0 : prefac = (1.0_dp/pi)**1.5_dp
1118 0 : DO ipgf = 1, gto_basis_set%npgf(iset)
1119 0 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
1120 0 : zeta = gto_basis_set%zet(ipgf, iset)
1121 0 : gto_basis_set%gcc(ipgf, ishell, iset) = prefac*zeta**expzet*gcca
1122 : END DO
1123 0 : DO icgf = gto_basis_set%first_cgf(ishell, iset), &
1124 0 : gto_basis_set%last_cgf(ishell, iset)
1125 0 : gto_basis_set%norm_cgf(icgf) = 1.0_dp
1126 : END DO
1127 : END DO
1128 : END DO
1129 :
1130 0 : END SUBROUTINE init_norm_cgf_orb_den
1131 :
1132 : ! **************************************************************************************************
1133 : !> \brief Initialise a Gaussian-type orbital (GTO) basis set data set.
1134 : !> \param gto_basis_set ...
1135 : !> \author MK
1136 : ! **************************************************************************************************
1137 38698 : SUBROUTINE init_orb_basis_set(gto_basis_set)
1138 :
1139 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
1140 :
1141 : CHARACTER(len=*), PARAMETER :: routineN = 'init_orb_basis_set'
1142 :
1143 : INTEGER :: handle
1144 :
1145 : ! -------------------------------------------------------------------------
1146 :
1147 19349 : IF (.NOT. ASSOCIATED(gto_basis_set)) RETURN
1148 :
1149 19349 : CALL timeset(routineN, handle)
1150 :
1151 19349 : SELECT CASE (gto_basis_set%norm_type)
1152 : CASE (0)
1153 : ! No normalisation requested
1154 : CASE (1)
1155 0 : CALL init_norm_cgf_orb_den(gto_basis_set)
1156 : CASE (2)
1157 : ! Normalise the primitive Gaussian functions
1158 19043 : CALL normalise_gcc_orb(gto_basis_set)
1159 : ! Compute the normalization factors of the contracted Gaussian-type
1160 : ! functions
1161 19043 : CALL init_norm_cgf_orb(gto_basis_set)
1162 : CASE (3)
1163 306 : CALL init_norm_cgf_orb(gto_basis_set)
1164 : CASE DEFAULT
1165 19349 : CPABORT("Normalization method not specified")
1166 : END SELECT
1167 :
1168 : ! Initialise the transformation matrices "pgf" -> "cgf"
1169 :
1170 19349 : CALL init_cphi_and_sphi(gto_basis_set, .TRUE.)
1171 :
1172 19349 : CALL timestop(handle)
1173 :
1174 : END SUBROUTINE init_orb_basis_set
1175 :
1176 : ! **************************************************************************************************
1177 : !> \brief Normalise the primitive Cartesian Gaussian functions. The normalization
1178 : !> factor is included in the Gaussian contraction coefficients.
1179 : !> \param gto_basis_set ...
1180 : !> \author MK
1181 : ! **************************************************************************************************
1182 19043 : SUBROUTINE normalise_gcc_orb(gto_basis_set)
1183 :
1184 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
1185 :
1186 : INTEGER :: ipgf, iset, ishell, l
1187 : REAL(KIND=dp) :: expzet, gcca, prefac, zeta
1188 :
1189 68992 : DO iset = 1, gto_basis_set%nset
1190 150479 : DO ishell = 1, gto_basis_set%nshell(iset)
1191 81487 : l = gto_basis_set%l(ishell, iset)
1192 81487 : expzet = 0.25_dp*REAL(2*l + 3, dp)
1193 81487 : prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp
1194 445623 : DO ipgf = 1, gto_basis_set%npgf(iset)
1195 314187 : gcca = gto_basis_set%gcc(ipgf, ishell, iset)
1196 314187 : zeta = gto_basis_set%zet(ipgf, iset)
1197 395674 : gto_basis_set%gcc(ipgf, ishell, iset) = prefac*zeta**expzet*gcca
1198 : END DO
1199 : END DO
1200 : END DO
1201 :
1202 19043 : END SUBROUTINE normalise_gcc_orb
1203 :
1204 : ! **************************************************************************************************
1205 : !> \brief Read a Gaussian-type orbital (GTO) basis set from the database file.
1206 : !> \param element_symbol ...
1207 : !> \param basis_set_name ...
1208 : !> \param gto_basis_set ...
1209 : !> \param para_env ...
1210 : !> \param dft_section ...
1211 : !> \author MK
1212 : ! **************************************************************************************************
1213 13116 : SUBROUTINE read_gto_basis_set1(element_symbol, basis_set_name, gto_basis_set, &
1214 : para_env, dft_section)
1215 :
1216 : CHARACTER(LEN=*), INTENT(IN) :: element_symbol, basis_set_name
1217 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1218 : TYPE(mp_para_env_type), POINTER :: para_env
1219 : TYPE(section_vals_type), POINTER :: dft_section
1220 :
1221 : CHARACTER(LEN=240) :: line
1222 : CHARACTER(LEN=242) :: line2
1223 : CHARACTER(len=default_path_length) :: basis_set_file_name, tmp
1224 : CHARACTER(LEN=default_path_length), DIMENSION(:), &
1225 13116 : POINTER :: cbasis
1226 13116 : CHARACTER(LEN=LEN(basis_set_name)) :: bsname
1227 13116 : CHARACTER(LEN=LEN(basis_set_name)+2) :: bsname2
1228 13116 : CHARACTER(LEN=LEN(element_symbol)) :: symbol
1229 13116 : CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1230 : INTEGER :: i, ibasis, ico, ipgf, irep, iset, ishell, lshell, m, maxco, maxl, maxpgf, &
1231 : maxshell, nbasis, ncgf, nmin, nset, nsgf, sort_method, strlen1, strlen2
1232 13116 : INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nshell
1233 13116 : INTEGER, DIMENSION(:, :), POINTER :: l, n
1234 : LOGICAL :: basis_found, found, match
1235 13116 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
1236 13116 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
1237 : TYPE(cp_parser_type) :: parser
1238 :
1239 13116 : line = ""
1240 13116 : line2 = ""
1241 13116 : symbol = ""
1242 13116 : symbol2 = ""
1243 13116 : bsname = ""
1244 13116 : bsname2 = ""
1245 :
1246 : nbasis = 1
1247 :
1248 13116 : gto_basis_set%name = basis_set_name
1249 13116 : gto_basis_set%aliases = basis_set_name
1250 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
1251 13116 : n_rep_val=nbasis)
1252 39348 : ALLOCATE (cbasis(nbasis))
1253 28522 : DO ibasis = 1, nbasis
1254 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
1255 15406 : i_rep_val=ibasis, c_val=cbasis(ibasis))
1256 15406 : basis_set_file_name = cbasis(ibasis)
1257 15406 : tmp = basis_set_file_name
1258 15406 : CALL uppercase(tmp)
1259 28522 : IF (INDEX(tmp, "MOLOPT") /= 0) CALL cite_reference(VandeVondele2007)
1260 : END DO
1261 :
1262 : ! Search for the requested basis set in the basis set file
1263 : ! until the basis set is found or the end of file is reached
1264 :
1265 13116 : basis_found = .FALSE.
1266 27294 : basis_loop: DO ibasis = 1, nbasis
1267 15324 : IF (basis_found) EXIT basis_loop
1268 14178 : basis_set_file_name = cbasis(ibasis)
1269 14178 : CALL parser_create(parser, basis_set_file_name, para_env=para_env)
1270 :
1271 14178 : bsname = basis_set_name
1272 14178 : symbol = element_symbol
1273 14178 : irep = 0
1274 :
1275 14178 : tmp = basis_set_name
1276 14178 : CALL uppercase(tmp)
1277 14178 : IF (INDEX(tmp, "MOLOPT") /= 0) CALL cite_reference(VandeVondele2007)
1278 :
1279 14178 : nset = 0
1280 14178 : maxshell = 0
1281 14178 : maxpgf = 0
1282 14178 : maxco = 0
1283 14178 : ncgf = 0
1284 14178 : nsgf = 0
1285 14178 : gto_basis_set%nset = nset
1286 14178 : gto_basis_set%ncgf = ncgf
1287 14178 : gto_basis_set%nsgf = nsgf
1288 14178 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1289 14178 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1290 14178 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1291 14178 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1292 14178 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1293 14178 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1294 14178 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1295 14178 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1296 14178 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1297 14178 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1298 14178 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1299 14178 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1300 14178 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1301 14178 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1302 14178 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1303 14178 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1304 14178 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1305 14178 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1306 14178 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1307 14178 : CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf)
1308 14178 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1309 14178 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1310 14178 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1311 14178 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1312 14178 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1313 :
1314 14178 : IF (tmp /= "NONE") THEN
1315 : search_loop: DO
1316 :
1317 68785 : CALL parser_search_string(parser, TRIM(bsname), .TRUE., found, line)
1318 68785 : IF (found) THEN
1319 67723 : CALL uppercase(symbol)
1320 67723 : CALL uppercase(bsname)
1321 :
1322 67723 : match = .FALSE.
1323 67723 : CALL uppercase(line)
1324 : ! Check both the element symbol and the basis set name
1325 67723 : line2 = " "//line//" "
1326 67723 : symbol2 = " "//TRIM(symbol)//" "
1327 67723 : bsname2 = " "//TRIM(bsname)//" "
1328 67723 : strlen1 = LEN_TRIM(symbol2) + 1
1329 67723 : strlen2 = LEN_TRIM(bsname2) + 1
1330 :
1331 67723 : IF ((INDEX(line2, symbol2(:strlen1)) > 0) .AND. &
1332 13108 : (INDEX(line2, bsname2(:strlen2)) > 0)) match = .TRUE.
1333 67723 : IF (match) THEN
1334 : ! copy all names into aliases field
1335 13108 : i = INDEX(line2, symbol2(:strlen1))
1336 13108 : i = i + 1 + INDEX(line2(i + 1:), " ")
1337 13108 : gto_basis_set%aliases = line2(i:)
1338 :
1339 13108 : NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1340 : ! Read the basis set information
1341 13108 : CALL parser_get_object(parser, nset, newline=.TRUE.)
1342 :
1343 13108 : CALL reallocate(npgf, 1, nset)
1344 13108 : CALL reallocate(nshell, 1, nset)
1345 13108 : CALL reallocate(lmax, 1, nset)
1346 13108 : CALL reallocate(lmin, 1, nset)
1347 13108 : CALL reallocate(n, 1, 1, 1, nset)
1348 :
1349 13108 : maxl = 0
1350 13108 : maxpgf = 0
1351 13108 : maxshell = 0
1352 :
1353 50050 : DO iset = 1, nset
1354 36942 : CALL parser_get_object(parser, n(1, iset), newline=.TRUE.)
1355 36942 : CALL parser_get_object(parser, lmin(iset))
1356 36942 : CALL parser_get_object(parser, lmax(iset))
1357 36942 : CALL parser_get_object(parser, npgf(iset))
1358 36942 : maxl = MAX(maxl, lmax(iset))
1359 36942 : IF (npgf(iset) > maxpgf) THEN
1360 13330 : maxpgf = npgf(iset)
1361 13330 : CALL reallocate(zet, 1, maxpgf, 1, nset)
1362 13330 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1363 : END IF
1364 36942 : nshell(iset) = 0
1365 83866 : DO lshell = lmin(iset), lmax(iset)
1366 46924 : nmin = n(1, iset) + lshell - lmin(iset)
1367 46924 : CALL parser_get_object(parser, ishell)
1368 46924 : nshell(iset) = nshell(iset) + ishell
1369 46924 : IF (nshell(iset) > maxshell) THEN
1370 20376 : maxshell = nshell(iset)
1371 20376 : CALL reallocate(n, 1, maxshell, 1, nset)
1372 20376 : CALL reallocate(l, 1, maxshell, 1, nset)
1373 20376 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1374 : END IF
1375 189909 : DO i = 1, ishell
1376 59119 : n(nshell(iset) - ishell + i, iset) = nmin + i - 1
1377 106043 : l(nshell(iset) - ishell + i, iset) = lshell
1378 : END DO
1379 : END DO
1380 128974 : DO ipgf = 1, npgf(iset)
1381 78924 : CALL parser_get_object(parser, zet(ipgf, iset), newline=.TRUE.)
1382 286805 : DO ishell = 1, nshell(iset)
1383 249863 : CALL parser_get_object(parser, gcc(ipgf, ishell, iset))
1384 : END DO
1385 : END DO
1386 : END DO
1387 :
1388 : ! Maximum angular momentum quantum number of the atomic kind
1389 :
1390 13108 : CALL init_orbital_pointers(maxl)
1391 :
1392 : ! Allocate the global variables
1393 :
1394 13108 : gto_basis_set%nset = nset
1395 13108 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1396 13108 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1397 13108 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1398 13108 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1399 13108 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1400 13108 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1401 13108 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1402 13108 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1403 :
1404 : ! Copy the basis set information into the data structure
1405 :
1406 50050 : DO iset = 1, nset
1407 36942 : gto_basis_set%lmax(iset) = lmax(iset)
1408 36942 : gto_basis_set%lmin(iset) = lmin(iset)
1409 36942 : gto_basis_set%npgf(iset) = npgf(iset)
1410 36942 : gto_basis_set%nshell(iset) = nshell(iset)
1411 96061 : DO ishell = 1, nshell(iset)
1412 59119 : gto_basis_set%n(ishell, iset) = n(ishell, iset)
1413 59119 : gto_basis_set%l(ishell, iset) = l(ishell, iset)
1414 267000 : DO ipgf = 1, npgf(iset)
1415 230058 : gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset)
1416 : END DO
1417 : END DO
1418 128974 : DO ipgf = 1, npgf(iset)
1419 115866 : gto_basis_set%zet(ipgf, iset) = zet(ipgf, iset)
1420 : END DO
1421 : END DO
1422 :
1423 : ! Initialise the depending atomic kind information
1424 :
1425 13108 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1426 13108 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1427 13108 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1428 13108 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1429 13108 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1430 13108 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1431 13108 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1432 13108 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1433 :
1434 13108 : maxco = 0
1435 13108 : ncgf = 0
1436 13108 : nsgf = 0
1437 :
1438 50050 : DO iset = 1, nset
1439 36942 : gto_basis_set%ncgf_set(iset) = 0
1440 36942 : gto_basis_set%nsgf_set(iset) = 0
1441 96061 : DO ishell = 1, nshell(iset)
1442 59119 : lshell = gto_basis_set%l(ishell, iset)
1443 59119 : gto_basis_set%first_cgf(ishell, iset) = ncgf + 1
1444 59119 : ncgf = ncgf + nco(lshell)
1445 59119 : gto_basis_set%last_cgf(ishell, iset) = ncgf
1446 : gto_basis_set%ncgf_set(iset) = &
1447 59119 : gto_basis_set%ncgf_set(iset) + nco(lshell)
1448 59119 : gto_basis_set%first_sgf(ishell, iset) = nsgf + 1
1449 59119 : nsgf = nsgf + nso(lshell)
1450 59119 : gto_basis_set%last_sgf(ishell, iset) = nsgf
1451 : gto_basis_set%nsgf_set(iset) = &
1452 96061 : gto_basis_set%nsgf_set(iset) + nso(lshell)
1453 : END DO
1454 50050 : maxco = MAX(maxco, npgf(iset)*ncoset(lmax(iset)))
1455 : END DO
1456 :
1457 13108 : gto_basis_set%ncgf = ncgf
1458 13108 : gto_basis_set%nsgf = nsgf
1459 :
1460 13108 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1461 13108 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1462 13108 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1463 13108 : CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf)
1464 13108 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1465 13108 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1466 13108 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1467 13108 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1468 13108 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1469 39324 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
1470 :
1471 39324 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1472 :
1473 13108 : ncgf = 0
1474 13108 : nsgf = 0
1475 :
1476 50050 : DO iset = 1, nset
1477 109169 : DO ishell = 1, nshell(iset)
1478 59119 : lshell = gto_basis_set%l(ishell, iset)
1479 217973 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
1480 158854 : ncgf = ncgf + 1
1481 158854 : gto_basis_set%lx(ncgf) = indco(1, ico)
1482 158854 : gto_basis_set%ly(ncgf) = indco(2, ico)
1483 158854 : gto_basis_set%lz(ncgf) = indco(3, ico)
1484 : gto_basis_set%cgf_symbol(ncgf) = &
1485 : cgf_symbol(n(ishell, iset), [gto_basis_set%lx(ncgf), &
1486 : gto_basis_set%ly(ncgf), &
1487 694535 : gto_basis_set%lz(ncgf)])
1488 : END DO
1489 240122 : DO m = -lshell, lshell
1490 144061 : nsgf = nsgf + 1
1491 144061 : gto_basis_set%m(nsgf) = m
1492 : gto_basis_set%sgf_symbol(nsgf) = &
1493 203180 : sgf_symbol(n(ishell, iset), lshell, m)
1494 : END DO
1495 : END DO
1496 : END DO
1497 :
1498 13108 : DEALLOCATE (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1499 :
1500 13108 : basis_found = .TRUE.
1501 13108 : EXIT search_loop
1502 : END IF
1503 : ELSE
1504 : EXIT search_loop
1505 : END IF
1506 : END DO search_loop
1507 : ELSE
1508 8 : match = .FALSE.
1509 16 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
1510 16 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1511 : END IF
1512 :
1513 41472 : CALL parser_release(parser)
1514 :
1515 : END DO basis_loop
1516 :
1517 13116 : IF (tmp /= "NONE") THEN
1518 13108 : IF (.NOT. basis_found) THEN
1519 0 : basis_set_file_name = ""
1520 0 : DO ibasis = 1, nbasis
1521 0 : basis_set_file_name = TRIM(basis_set_file_name)//"<"//TRIM(cbasis(ibasis))//"> "
1522 : END DO
1523 : CALL cp_abort(__LOCATION__, &
1524 : "The requested basis set <"//TRIM(bsname)// &
1525 : "> for element <"//TRIM(symbol)//"> was not "// &
1526 : "found in the basis set files "// &
1527 0 : TRIM(basis_set_file_name))
1528 : END IF
1529 : END IF
1530 13116 : DEALLOCATE (cbasis)
1531 :
1532 13116 : CALL section_vals_val_get(dft_section, "SORT_BASIS", i_val=sort_method)
1533 13116 : CALL sort_gto_basis_set(gto_basis_set, sort_method)
1534 :
1535 65580 : END SUBROUTINE read_gto_basis_set1
1536 :
1537 : ! **************************************************************************************************
1538 : !> \brief Read a Gaussian-type orbital (GTO) basis set from the database file.
1539 : !> \param element_symbol ...
1540 : !> \param basis_type ...
1541 : !> \param gto_basis_set ...
1542 : !> \param basis_section ...
1543 : !> \param irep ...
1544 : !> \param dft_section ...
1545 : !> \author MK
1546 : ! **************************************************************************************************
1547 174 : SUBROUTINE read_gto_basis_set2(element_symbol, basis_type, gto_basis_set, &
1548 : basis_section, irep, dft_section)
1549 :
1550 : CHARACTER(LEN=*), INTENT(IN) :: element_symbol
1551 : CHARACTER(LEN=*), INTENT(INOUT) :: basis_type
1552 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1553 : TYPE(section_vals_type), OPTIONAL, POINTER :: basis_section
1554 : INTEGER :: irep
1555 : TYPE(section_vals_type), OPTIONAL, POINTER :: dft_section
1556 :
1557 : CHARACTER(len=20*default_string_length) :: line_att
1558 : CHARACTER(LEN=240) :: line
1559 : CHARACTER(LEN=242) :: line2
1560 : CHARACTER(LEN=default_path_length) :: bsname, bsname2
1561 174 : CHARACTER(LEN=LEN(element_symbol)) :: symbol
1562 174 : CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1563 : INTEGER :: i, ico, ipgf, iset, ishell, lshell, m, &
1564 : maxco, maxl, maxpgf, maxshell, ncgf, &
1565 : nmin, nset, nsgf, sort_method
1566 174 : INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nshell
1567 174 : INTEGER, DIMENSION(:, :), POINTER :: l, n
1568 : LOGICAL :: is_ok
1569 174 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
1570 174 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
1571 : TYPE(cp_sll_val_type), POINTER :: list
1572 : TYPE(val_type), POINTER :: val
1573 :
1574 174 : line = ""
1575 174 : line2 = ""
1576 174 : symbol = ""
1577 174 : symbol2 = ""
1578 : bsname = ""
1579 174 : bsname2 = ""
1580 :
1581 174 : gto_basis_set%name = " "
1582 174 : gto_basis_set%aliases = " "
1583 :
1584 174 : bsname = " "
1585 174 : symbol = element_symbol
1586 :
1587 174 : nset = 0
1588 174 : maxshell = 0
1589 174 : maxpgf = 0
1590 174 : maxco = 0
1591 174 : ncgf = 0
1592 174 : nsgf = 0
1593 174 : gto_basis_set%nset = nset
1594 174 : gto_basis_set%ncgf = ncgf
1595 174 : gto_basis_set%nsgf = nsgf
1596 174 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1597 174 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1598 174 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1599 174 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1600 174 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1601 174 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1602 174 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1603 174 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1604 174 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1605 174 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1606 174 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1607 174 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1608 174 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1609 174 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1610 174 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1611 174 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1612 174 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1613 174 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1614 174 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1615 174 : CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf)
1616 174 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1617 174 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1618 174 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1619 174 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1620 174 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1621 :
1622 174 : basis_type = ""
1623 174 : CALL section_vals_val_get(basis_section, "_SECTION_PARAMETERS_", i_rep_section=irep, c_val=basis_type)
1624 174 : IF (basis_type == "Orbital") basis_type = "ORB"
1625 :
1626 174 : NULLIFY (list, val)
1627 174 : CALL section_vals_list_get(basis_section, "_DEFAULT_KEYWORD_", i_rep_section=irep, list=list)
1628 174 : CALL uppercase(symbol)
1629 174 : CALL uppercase(bsname)
1630 :
1631 174 : NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1632 : ! Read the basis set information
1633 174 : is_ok = cp_sll_val_next(list, val)
1634 174 : IF (.NOT. is_ok) CPABORT("Error reading the Basis set from input file!")
1635 174 : CALL val_get(val, c_val=line_att)
1636 174 : READ (line_att, *) nset
1637 :
1638 174 : CALL reallocate(npgf, 1, nset)
1639 174 : CALL reallocate(nshell, 1, nset)
1640 174 : CALL reallocate(lmax, 1, nset)
1641 174 : CALL reallocate(lmin, 1, nset)
1642 174 : CALL reallocate(n, 1, 1, 1, nset)
1643 :
1644 174 : maxl = 0
1645 174 : maxpgf = 0
1646 174 : maxshell = 0
1647 :
1648 500 : DO iset = 1, nset
1649 326 : is_ok = cp_sll_val_next(list, val)
1650 326 : IF (.NOT. is_ok) CPABORT("Error reading the Basis set from input file!")
1651 326 : CALL val_get(val, c_val=line_att)
1652 326 : READ (line_att, *) n(1, iset)
1653 326 : CALL remove_word(line_att)
1654 326 : READ (line_att, *) lmin(iset)
1655 326 : CALL remove_word(line_att)
1656 326 : READ (line_att, *) lmax(iset)
1657 326 : CALL remove_word(line_att)
1658 326 : READ (line_att, *) npgf(iset)
1659 326 : CALL remove_word(line_att)
1660 326 : maxl = MAX(maxl, lmax(iset))
1661 326 : IF (npgf(iset) > maxpgf) THEN
1662 174 : maxpgf = npgf(iset)
1663 174 : CALL reallocate(zet, 1, maxpgf, 1, nset)
1664 174 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1665 : END IF
1666 326 : nshell(iset) = 0
1667 1082 : DO lshell = lmin(iset), lmax(iset)
1668 756 : nmin = n(1, iset) + lshell - lmin(iset)
1669 756 : READ (line_att, *) ishell
1670 756 : CALL remove_word(line_att)
1671 756 : nshell(iset) = nshell(iset) + ishell
1672 756 : IF (nshell(iset) > maxshell) THEN
1673 334 : maxshell = nshell(iset)
1674 334 : CALL reallocate(n, 1, maxshell, 1, nset)
1675 334 : CALL reallocate(l, 1, maxshell, 1, nset)
1676 334 : CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
1677 : END IF
1678 2126 : DO i = 1, ishell
1679 1044 : n(nshell(iset) - ishell + i, iset) = nmin + i - 1
1680 1800 : l(nshell(iset) - ishell + i, iset) = lshell
1681 : END DO
1682 : END DO
1683 326 : IF (LEN_TRIM(line_att) /= 0) THEN
1684 0 : CPABORT("Error reading the Basis from input file!")
1685 : END IF
1686 1308 : DO ipgf = 1, npgf(iset)
1687 808 : is_ok = cp_sll_val_next(list, val)
1688 808 : IF (.NOT. is_ok) CPABORT("Error reading the Basis set from input file!")
1689 808 : CALL val_get(val, c_val=line_att)
1690 5420 : READ (line_att, *) zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset))
1691 : END DO
1692 : END DO
1693 :
1694 : ! Maximum angular momentum quantum number of the atomic kind
1695 :
1696 174 : CALL init_orbital_pointers(maxl)
1697 :
1698 : ! Allocate the global variables
1699 :
1700 174 : gto_basis_set%nset = nset
1701 174 : CALL reallocate(gto_basis_set%lmax, 1, nset)
1702 174 : CALL reallocate(gto_basis_set%lmin, 1, nset)
1703 174 : CALL reallocate(gto_basis_set%npgf, 1, nset)
1704 174 : CALL reallocate(gto_basis_set%nshell, 1, nset)
1705 174 : CALL reallocate(gto_basis_set%n, 1, maxshell, 1, nset)
1706 174 : CALL reallocate(gto_basis_set%l, 1, maxshell, 1, nset)
1707 174 : CALL reallocate(gto_basis_set%zet, 1, maxpgf, 1, nset)
1708 174 : CALL reallocate(gto_basis_set%gcc, 1, maxpgf, 1, maxshell, 1, nset)
1709 :
1710 : ! Copy the basis set information into the data structure
1711 :
1712 500 : DO iset = 1, nset
1713 326 : gto_basis_set%lmax(iset) = lmax(iset)
1714 326 : gto_basis_set%lmin(iset) = lmin(iset)
1715 326 : gto_basis_set%npgf(iset) = npgf(iset)
1716 326 : gto_basis_set%nshell(iset) = nshell(iset)
1717 1370 : DO ishell = 1, nshell(iset)
1718 1044 : gto_basis_set%n(ishell, iset) = n(ishell, iset)
1719 1044 : gto_basis_set%l(ishell, iset) = l(ishell, iset)
1720 5656 : DO ipgf = 1, npgf(iset)
1721 5330 : gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset)
1722 : END DO
1723 : END DO
1724 1308 : DO ipgf = 1, npgf(iset)
1725 1134 : gto_basis_set%zet(ipgf, iset) = zet(ipgf, iset)
1726 : END DO
1727 : END DO
1728 :
1729 : ! Initialise the depending atomic kind information
1730 :
1731 174 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
1732 174 : CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1733 174 : CALL reallocate(gto_basis_set%first_cgf, 1, maxshell, 1, nset)
1734 174 : CALL reallocate(gto_basis_set%first_sgf, 1, maxshell, 1, nset)
1735 174 : CALL reallocate(gto_basis_set%last_cgf, 1, maxshell, 1, nset)
1736 174 : CALL reallocate(gto_basis_set%last_sgf, 1, maxshell, 1, nset)
1737 174 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
1738 174 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
1739 :
1740 174 : maxco = 0
1741 174 : ncgf = 0
1742 174 : nsgf = 0
1743 :
1744 500 : DO iset = 1, nset
1745 326 : gto_basis_set%ncgf_set(iset) = 0
1746 326 : gto_basis_set%nsgf_set(iset) = 0
1747 1370 : DO ishell = 1, nshell(iset)
1748 1044 : lshell = gto_basis_set%l(ishell, iset)
1749 1044 : gto_basis_set%first_cgf(ishell, iset) = ncgf + 1
1750 1044 : ncgf = ncgf + nco(lshell)
1751 1044 : gto_basis_set%last_cgf(ishell, iset) = ncgf
1752 : gto_basis_set%ncgf_set(iset) = &
1753 1044 : gto_basis_set%ncgf_set(iset) + nco(lshell)
1754 1044 : gto_basis_set%first_sgf(ishell, iset) = nsgf + 1
1755 1044 : nsgf = nsgf + nso(lshell)
1756 1044 : gto_basis_set%last_sgf(ishell, iset) = nsgf
1757 : gto_basis_set%nsgf_set(iset) = &
1758 1370 : gto_basis_set%nsgf_set(iset) + nso(lshell)
1759 : END DO
1760 500 : maxco = MAX(maxco, npgf(iset)*ncoset(lmax(iset)))
1761 : END DO
1762 :
1763 174 : gto_basis_set%ncgf = ncgf
1764 174 : gto_basis_set%nsgf = nsgf
1765 :
1766 174 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
1767 174 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
1768 174 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
1769 174 : CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf)
1770 174 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
1771 174 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
1772 174 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
1773 174 : CALL reallocate(gto_basis_set%m, 1, nsgf)
1774 174 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
1775 522 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
1776 :
1777 522 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1778 :
1779 174 : ncgf = 0
1780 174 : nsgf = 0
1781 :
1782 500 : DO iset = 1, nset
1783 1544 : DO ishell = 1, nshell(iset)
1784 1044 : lshell = gto_basis_set%l(ishell, iset)
1785 5040 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
1786 3996 : ncgf = ncgf + 1
1787 3996 : gto_basis_set%lx(ncgf) = indco(1, ico)
1788 3996 : gto_basis_set%ly(ncgf) = indco(2, ico)
1789 3996 : gto_basis_set%lz(ncgf) = indco(3, ico)
1790 : gto_basis_set%cgf_symbol(ncgf) = &
1791 : cgf_symbol(n(ishell, iset), [gto_basis_set%lx(ncgf), &
1792 : gto_basis_set%ly(ncgf), &
1793 17028 : gto_basis_set%lz(ncgf)])
1794 : END DO
1795 4606 : DO m = -lshell, lshell
1796 3236 : nsgf = nsgf + 1
1797 3236 : gto_basis_set%m(nsgf) = m
1798 : gto_basis_set%sgf_symbol(nsgf) = &
1799 4280 : sgf_symbol(n(ishell, iset), lshell, m)
1800 : END DO
1801 : END DO
1802 : END DO
1803 :
1804 174 : DEALLOCATE (gcc, l, lmax, lmin, n, npgf, nshell, zet)
1805 :
1806 174 : IF (PRESENT(dft_section)) THEN
1807 162 : CALL section_vals_val_get(dft_section, "SORT_BASIS", i_val=sort_method)
1808 162 : CALL sort_gto_basis_set(gto_basis_set, sort_method)
1809 : END IF
1810 :
1811 174 : END SUBROUTINE read_gto_basis_set2
1812 :
1813 : ! **************************************************************************************************
1814 : !> \brief Set the components of Gaussian-type orbital (GTO) basis set data set.
1815 : !> \param gto_basis_set ...
1816 : !> \param name ...
1817 : !> \param aliases ...
1818 : !> \param norm_type ...
1819 : !> \param kind_radius ...
1820 : !> \param ncgf ...
1821 : !> \param nset ...
1822 : !> \param nsgf ...
1823 : !> \param cgf_symbol ...
1824 : !> \param sgf_symbol ...
1825 : !> \param norm_cgf ...
1826 : !> \param set_radius ...
1827 : !> \param lmax ...
1828 : !> \param lmin ...
1829 : !> \param lx ...
1830 : !> \param ly ...
1831 : !> \param lz ...
1832 : !> \param m ...
1833 : !> \param ncgf_set ...
1834 : !> \param npgf ...
1835 : !> \param nsgf_set ...
1836 : !> \param nshell ...
1837 : !> \param cphi ...
1838 : !> \param pgf_radius ...
1839 : !> \param sphi ...
1840 : !> \param scon ...
1841 : !> \param zet ...
1842 : !> \param first_cgf ...
1843 : !> \param first_sgf ...
1844 : !> \param l ...
1845 : !> \param last_cgf ...
1846 : !> \param last_sgf ...
1847 : !> \param n ...
1848 : !> \param gcc ...
1849 : !> \param short_kind_radius ...
1850 : !> \param ccon ...
1851 : !> \author MK
1852 : ! **************************************************************************************************
1853 39714 : SUBROUTINE set_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, &
1854 : nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, &
1855 : lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, &
1856 : cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, &
1857 : last_cgf, last_sgf, n, gcc, short_kind_radius, ccon)
1858 :
1859 : TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set
1860 : CHARACTER(LEN=default_string_length), INTENT(IN), &
1861 : OPTIONAL :: name, aliases
1862 : INTEGER, INTENT(IN), OPTIONAL :: norm_type
1863 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: kind_radius
1864 : INTEGER, INTENT(IN), OPTIONAL :: ncgf, nset, nsgf
1865 : CHARACTER(LEN=12), DIMENSION(:), OPTIONAL, POINTER :: cgf_symbol
1866 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: sgf_symbol
1867 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: norm_cgf, set_radius
1868 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: lmax, lmin, lx, ly, lz, m, ncgf_set, &
1869 : npgf, nsgf_set, nshell
1870 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cphi, pgf_radius, sphi, scon, zet
1871 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: first_cgf, first_sgf, l, last_cgf, &
1872 : last_sgf, n
1873 : REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
1874 : POINTER :: gcc
1875 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: short_kind_radius
1876 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ccon
1877 :
1878 39714 : IF (PRESENT(name)) gto_basis_set%name = name
1879 39714 : IF (PRESENT(aliases)) gto_basis_set%aliases = aliases
1880 39714 : IF (PRESENT(norm_type)) gto_basis_set%norm_type = norm_type
1881 39714 : IF (PRESENT(kind_radius)) gto_basis_set%kind_radius = kind_radius
1882 39714 : IF (PRESENT(short_kind_radius)) gto_basis_set%short_kind_radius = short_kind_radius
1883 39714 : IF (PRESENT(ncgf)) gto_basis_set%ncgf = ncgf
1884 39714 : IF (PRESENT(nset)) gto_basis_set%nset = nset
1885 39714 : IF (PRESENT(nsgf)) gto_basis_set%nsgf = nsgf
1886 39714 : IF (PRESENT(cgf_symbol)) gto_basis_set%cgf_symbol(:) = cgf_symbol(:)
1887 39714 : IF (PRESENT(sgf_symbol)) gto_basis_set%sgf_symbol(:) = sgf_symbol(:)
1888 39714 : IF (PRESENT(norm_cgf)) gto_basis_set%norm_cgf(:) = norm_cgf(:)
1889 173184 : IF (PRESENT(set_radius)) gto_basis_set%set_radius(:) = set_radius(:)
1890 39714 : IF (PRESENT(lmax)) gto_basis_set%lmax(:) = lmax(:)
1891 39714 : IF (PRESENT(lmin)) gto_basis_set%lmin(:) = lmin(:)
1892 39714 : IF (PRESENT(lx)) gto_basis_set%lx(:) = lx(:)
1893 39714 : IF (PRESENT(ly)) gto_basis_set%ly(:) = ly(:)
1894 39714 : IF (PRESENT(lz)) gto_basis_set%lz(:) = lz(:)
1895 39714 : IF (PRESENT(m)) gto_basis_set%m(:) = m(:)
1896 39714 : IF (PRESENT(ncgf_set)) gto_basis_set%ncgf_set(:) = ncgf_set(:)
1897 39714 : IF (PRESENT(npgf)) gto_basis_set%npgf(:) = npgf(:)
1898 39714 : IF (PRESENT(nsgf_set)) gto_basis_set%nsgf_set(:) = nsgf_set(:)
1899 39714 : IF (PRESENT(nshell)) gto_basis_set%nshell(:) = nshell(:)
1900 39714 : IF (PRESENT(cphi)) gto_basis_set%cphi(:, :) = cphi(:, :)
1901 539906 : IF (PRESENT(pgf_radius)) gto_basis_set%pgf_radius(:, :) = pgf_radius(:, :)
1902 39714 : IF (PRESENT(sphi)) gto_basis_set%sphi(:, :) = sphi(:, :)
1903 39714 : IF (PRESENT(scon)) gto_basis_set%scon(:, :) = scon(:, :)
1904 39714 : IF (PRESENT(ccon)) gto_basis_set%ccon(:, :) = ccon(:, :)
1905 39714 : IF (PRESENT(zet)) gto_basis_set%zet(:, :) = zet(:, :)
1906 39714 : IF (PRESENT(first_cgf)) gto_basis_set%first_cgf(:, :) = first_cgf(:, :)
1907 39714 : IF (PRESENT(first_sgf)) gto_basis_set%first_sgf(:, :) = first_sgf(:, :)
1908 39714 : IF (PRESENT(l)) l(:, :) = gto_basis_set%l(:, :)
1909 39714 : IF (PRESENT(last_cgf)) gto_basis_set%last_cgf(:, :) = last_cgf(:, :)
1910 39714 : IF (PRESENT(last_sgf)) gto_basis_set%last_sgf(:, :) = last_sgf(:, :)
1911 39714 : IF (PRESENT(n)) gto_basis_set%n(:, :) = n(:, :)
1912 39714 : IF (PRESENT(gcc)) gto_basis_set%gcc(:, :, :) = gcc(:, :, :)
1913 :
1914 39714 : END SUBROUTINE set_gto_basis_set
1915 :
1916 : ! **************************************************************************************************
1917 : !> \brief Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
1918 : !> \param gto_basis_set ...
1919 : !> \param output_unit ...
1920 : !> \param header ...
1921 : !> \author MK
1922 : ! **************************************************************************************************
1923 142 : SUBROUTINE write_gto_basis_set(gto_basis_set, output_unit, header)
1924 :
1925 : TYPE(gto_basis_set_type), INTENT(IN) :: gto_basis_set
1926 : INTEGER, INTENT(in) :: output_unit
1927 : CHARACTER(len=*), OPTIONAL :: header
1928 :
1929 : INTEGER :: ipgf, iset, ishell
1930 :
1931 142 : IF (output_unit > 0) THEN
1932 :
1933 142 : IF (PRESENT(header)) THEN
1934 : WRITE (UNIT=output_unit, FMT="(/,T6,A,T41,A40)") &
1935 142 : TRIM(header), TRIM(gto_basis_set%name)
1936 : END IF
1937 :
1938 : WRITE (UNIT=output_unit, FMT="(/,(T8,A,T71,I10))") &
1939 142 : "Number of orbital shell sets: ", &
1940 142 : gto_basis_set%nset, &
1941 142 : "Number of orbital shells: ", &
1942 496 : SUM(gto_basis_set%nshell(:)), &
1943 142 : "Number of primitive Cartesian functions: ", &
1944 496 : SUM(gto_basis_set%npgf(:)), &
1945 142 : "Number of Cartesian basis functions: ", &
1946 142 : gto_basis_set%ncgf, &
1947 142 : "Number of spherical basis functions: ", &
1948 142 : gto_basis_set%nsgf, &
1949 142 : "Norm type: ", &
1950 284 : gto_basis_set%norm_type
1951 :
1952 : WRITE (UNIT=output_unit, FMT="(/,T6,A,T41,A40,/,/,T25,A)") &
1953 142 : "GTO basis set information for", TRIM(gto_basis_set%name), &
1954 284 : "Set Shell n l Exponent Coefficient"
1955 :
1956 496 : DO iset = 1, gto_basis_set%nset
1957 354 : WRITE (UNIT=output_unit, FMT="(A)") ""
1958 998 : DO ishell = 1, gto_basis_set%nshell(iset)
1959 : WRITE (UNIT=output_unit, &
1960 : FMT="(T25,I3,4X,I4,4X,I2,2X,I2,(T51,2F15.6))") &
1961 502 : iset, ishell, &
1962 502 : gto_basis_set%n(ishell, iset), &
1963 502 : gto_basis_set%l(ishell, iset), &
1964 1896 : (gto_basis_set%zet(ipgf, iset), &
1965 2398 : gto_basis_set%gcc(ipgf, ishell, iset), &
1966 3756 : ipgf=1, gto_basis_set%npgf(iset))
1967 : END DO
1968 : END DO
1969 :
1970 : END IF
1971 :
1972 142 : END SUBROUTINE write_gto_basis_set
1973 :
1974 : ! **************************************************************************************************
1975 :
1976 : ! **************************************************************************************************
1977 : !> \brief Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
1978 : !> \param orb_basis_set ...
1979 : !> \param output_unit ...
1980 : !> \param header ...
1981 : !> \author MK
1982 : ! **************************************************************************************************
1983 5115 : SUBROUTINE write_orb_basis_set(orb_basis_set, output_unit, header)
1984 :
1985 : TYPE(gto_basis_set_type), INTENT(IN) :: orb_basis_set
1986 : INTEGER, INTENT(in) :: output_unit
1987 : CHARACTER(len=*), OPTIONAL :: header
1988 :
1989 : INTEGER :: icgf, ico, ipgf, iset, ishell
1990 :
1991 5115 : IF (output_unit > 0) THEN
1992 5115 : IF (PRESENT(header)) THEN
1993 : WRITE (UNIT=output_unit, FMT="(/,T6,A,T41,A40)") &
1994 5115 : TRIM(header), TRIM(orb_basis_set%name)
1995 : END IF
1996 :
1997 : WRITE (UNIT=output_unit, FMT="(/,(T8,A,T71,I10))") &
1998 5115 : "Number of orbital shell sets: ", &
1999 5115 : orb_basis_set%nset, &
2000 5115 : "Number of orbital shells: ", &
2001 19618 : SUM(orb_basis_set%nshell(:)), &
2002 5115 : "Number of primitive Cartesian functions: ", &
2003 19618 : SUM(orb_basis_set%npgf(:)), &
2004 5115 : "Number of Cartesian basis functions: ", &
2005 5115 : orb_basis_set%ncgf, &
2006 5115 : "Number of spherical basis functions: ", &
2007 5115 : orb_basis_set%nsgf, &
2008 5115 : "Norm type: ", &
2009 10230 : orb_basis_set%norm_type
2010 :
2011 : WRITE (UNIT=output_unit, FMT="(/,T8,A,/,/,T25,A)") &
2012 5115 : "Normalised Cartesian orbitals:", &
2013 10230 : "Set Shell Orbital Exponent Coefficient"
2014 :
2015 5115 : icgf = 0
2016 :
2017 19618 : DO iset = 1, orb_basis_set%nset
2018 41434 : DO ishell = 1, orb_basis_set%nshell(iset)
2019 21816 : WRITE (UNIT=output_unit, FMT="(A)") ""
2020 95324 : DO ico = 1, nco(orb_basis_set%l(ishell, iset))
2021 59005 : icgf = icgf + 1
2022 : WRITE (UNIT=output_unit, &
2023 : FMT="(T25,I3,4X,I4,3X,A12,(T51,2F15.6))") &
2024 59005 : iset, ishell, orb_basis_set%cgf_symbol(icgf), &
2025 179910 : (orb_basis_set%zet(ipgf, iset), &
2026 : orb_basis_set%norm_cgf(icgf)* &
2027 238915 : orb_basis_set%gcc(ipgf, ishell, iset), &
2028 378741 : ipgf=1, orb_basis_set%npgf(iset))
2029 : END DO
2030 : END DO
2031 : END DO
2032 : END IF
2033 :
2034 5115 : END SUBROUTINE write_orb_basis_set
2035 :
2036 : ! **************************************************************************************************
2037 : !> \brief ...
2038 : !> \param gto_basis_set ...
2039 : !> \param output_unit ...
2040 : !> \author JGH
2041 : ! **************************************************************************************************
2042 0 : SUBROUTINE dump_gto_basis_set(gto_basis_set, output_unit)
2043 :
2044 : TYPE(gto_basis_set_type), INTENT(IN) :: gto_basis_set
2045 : INTEGER, INTENT(in) :: output_unit
2046 :
2047 : INTEGER :: ipgf, iset, ishell
2048 :
2049 0 : IF (output_unit > 0) THEN
2050 :
2051 0 : WRITE (UNIT=output_unit, FMT="(/,T6,A40)") TRIM(gto_basis_set%name)
2052 0 : WRITE (UNIT=output_unit, FMT="(/,T6,A40)") TRIM(gto_basis_set%aliases)
2053 0 : WRITE (UNIT=output_unit, FMT="(/,T6,F12.8)") gto_basis_set%kind_radius
2054 0 : WRITE (UNIT=output_unit, FMT="(/,T6,F12.8)") gto_basis_set%short_kind_radius
2055 0 : WRITE (UNIT=output_unit, FMT="(/,T6,I8)") gto_basis_set%norm_type
2056 0 : WRITE (UNIT=output_unit, FMT="(/,T6,3I8)") gto_basis_set%ncgf, gto_basis_set%nset, gto_basis_set%nsgf
2057 0 : WRITE (UNIT=output_unit, FMT="(/,T6,6A12)") gto_basis_set%cgf_symbol
2058 0 : WRITE (UNIT=output_unit, FMT="(/,T6,6A12)") gto_basis_set%sgf_symbol
2059 0 : WRITE (UNIT=output_unit, FMT="(/,T6,6F12.6)") gto_basis_set%norm_cgf
2060 0 : WRITE (UNIT=output_unit, FMT="(/,T6,6F12.6)") gto_basis_set%set_radius
2061 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%lmax
2062 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%lmin
2063 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%lx
2064 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%ly
2065 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%lz
2066 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%m
2067 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%ncgf_set
2068 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%nsgf_set
2069 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%npgf
2070 0 : WRITE (UNIT=output_unit, FMT="(/,T6,12I6)") gto_basis_set%nshell
2071 :
2072 0 : DO iset = 1, gto_basis_set%nset
2073 : WRITE (UNIT=output_unit, FMT="(T8,6F15.6)") &
2074 0 : gto_basis_set%pgf_radius(1:gto_basis_set%npgf(iset), iset)
2075 : END DO
2076 :
2077 0 : DO iset = 1, gto_basis_set%nset
2078 : WRITE (UNIT=output_unit, FMT="(T8,6F15.6)") &
2079 0 : gto_basis_set%zet(1:gto_basis_set%npgf(iset), iset)
2080 : END DO
2081 :
2082 0 : DO iset = 1, gto_basis_set%nset
2083 0 : DO ishell = 1, gto_basis_set%nshell(iset)
2084 : WRITE (UNIT=output_unit, FMT="(T8,8I10)") &
2085 0 : iset, ishell, &
2086 0 : gto_basis_set%n(ishell, iset), &
2087 0 : gto_basis_set%l(ishell, iset), &
2088 0 : gto_basis_set%first_cgf(ishell, iset), &
2089 0 : gto_basis_set%last_cgf(ishell, iset), &
2090 0 : gto_basis_set%first_sgf(ishell, iset), &
2091 0 : gto_basis_set%last_sgf(ishell, iset)
2092 : END DO
2093 : END DO
2094 :
2095 0 : DO iset = 1, gto_basis_set%nset
2096 0 : DO ishell = 1, gto_basis_set%nshell(iset)
2097 : WRITE (UNIT=output_unit, FMT="(T8,2I5,(T25,4F15.6))") &
2098 0 : iset, ishell, &
2099 0 : (gto_basis_set%gcc(ipgf, ishell, iset), &
2100 0 : ipgf=1, gto_basis_set%npgf(iset))
2101 : END DO
2102 : END DO
2103 :
2104 0 : WRITE (UNIT=output_unit, FMT="(A5)") "CPHI"
2105 0 : WRITE (UNIT=output_unit, FMT="(12F10.5)") gto_basis_set%cphi
2106 0 : WRITE (UNIT=output_unit, FMT="(A1)") "SPHI"
2107 0 : WRITE (UNIT=output_unit, FMT="(12F10.5)") gto_basis_set%sphi
2108 0 : WRITE (UNIT=output_unit, FMT="(A1)") "SCON"
2109 0 : WRITE (UNIT=output_unit, FMT="(12F10.5)") gto_basis_set%scon
2110 0 : WRITE (UNIT=output_unit, FMT="(A1)") "CCON"
2111 0 : WRITE (UNIT=output_unit, FMT="(12F10.5)") gto_basis_set%ccon
2112 :
2113 : END IF
2114 :
2115 0 : END SUBROUTINE dump_gto_basis_set
2116 :
2117 : ! **************************************************************************************************
2118 : !> \brief ...
2119 : !> \param sto_basis_set ...
2120 : ! **************************************************************************************************
2121 4744 : SUBROUTINE allocate_sto_basis_set(sto_basis_set)
2122 :
2123 : TYPE(sto_basis_set_type), POINTER :: sto_basis_set
2124 :
2125 4744 : CALL deallocate_sto_basis_set(sto_basis_set)
2126 :
2127 4744 : ALLOCATE (sto_basis_set)
2128 :
2129 4744 : END SUBROUTINE allocate_sto_basis_set
2130 :
2131 : ! **************************************************************************************************
2132 : !> \brief ...
2133 : !> \param sto_basis_set ...
2134 : ! **************************************************************************************************
2135 11212 : SUBROUTINE deallocate_sto_basis_set(sto_basis_set)
2136 :
2137 : TYPE(sto_basis_set_type), POINTER :: sto_basis_set
2138 :
2139 : ! -------------------------------------------------------------------------
2140 :
2141 11212 : IF (ASSOCIATED(sto_basis_set)) THEN
2142 4744 : IF (ASSOCIATED(sto_basis_set%symbol)) THEN
2143 4582 : DEALLOCATE (sto_basis_set%symbol)
2144 : END IF
2145 4744 : IF (ASSOCIATED(sto_basis_set%nq)) THEN
2146 4744 : DEALLOCATE (sto_basis_set%nq)
2147 : END IF
2148 4744 : IF (ASSOCIATED(sto_basis_set%lq)) THEN
2149 4744 : DEALLOCATE (sto_basis_set%lq)
2150 : END IF
2151 4744 : IF (ASSOCIATED(sto_basis_set%zet)) THEN
2152 4744 : DEALLOCATE (sto_basis_set%zet)
2153 : END IF
2154 :
2155 4744 : DEALLOCATE (sto_basis_set)
2156 : END IF
2157 11212 : END SUBROUTINE deallocate_sto_basis_set
2158 :
2159 : ! **************************************************************************************************
2160 : !> \brief ...
2161 : !> \param sto_basis_set ...
2162 : !> \param name ...
2163 : !> \param nshell ...
2164 : !> \param symbol ...
2165 : !> \param nq ...
2166 : !> \param lq ...
2167 : !> \param zet ...
2168 : !> \param maxlq ...
2169 : !> \param numsto ...
2170 : ! **************************************************************************************************
2171 4744 : SUBROUTINE get_sto_basis_set(sto_basis_set, name, nshell, symbol, nq, lq, zet, maxlq, numsto)
2172 :
2173 : TYPE(sto_basis_set_type), INTENT(IN) :: sto_basis_set
2174 : CHARACTER(LEN=default_string_length), &
2175 : INTENT(OUT), OPTIONAL :: name
2176 : INTEGER, INTENT(OUT), OPTIONAL :: nshell
2177 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: symbol
2178 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nq, lq
2179 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: zet
2180 : INTEGER, INTENT(OUT), OPTIONAL :: maxlq, numsto
2181 :
2182 : INTEGER :: iset
2183 :
2184 4744 : IF (PRESENT(name)) name = sto_basis_set%name
2185 4744 : IF (PRESENT(nshell)) nshell = sto_basis_set%nshell
2186 4744 : IF (PRESENT(symbol)) symbol => sto_basis_set%symbol
2187 4744 : IF (PRESENT(nq)) nq => sto_basis_set%nq
2188 4744 : IF (PRESENT(lq)) lq => sto_basis_set%lq
2189 4744 : IF (PRESENT(zet)) zet => sto_basis_set%zet
2190 4744 : IF (PRESENT(maxlq)) THEN
2191 0 : maxlq = MAXVAL(sto_basis_set%lq(1:sto_basis_set%nshell))
2192 : END IF
2193 4744 : IF (PRESENT(numsto)) THEN
2194 0 : numsto = 0
2195 0 : DO iset = 1, sto_basis_set%nshell
2196 0 : numsto = numsto + 2*sto_basis_set%lq(iset) + 1
2197 : END DO
2198 : END IF
2199 :
2200 4744 : END SUBROUTINE get_sto_basis_set
2201 :
2202 : ! **************************************************************************************************
2203 : !> \brief ...
2204 : !> \param sto_basis_set ...
2205 : !> \param name ...
2206 : !> \param nshell ...
2207 : !> \param symbol ...
2208 : !> \param nq ...
2209 : !> \param lq ...
2210 : !> \param zet ...
2211 : ! **************************************************************************************************
2212 4740 : SUBROUTINE set_sto_basis_set(sto_basis_set, name, nshell, symbol, nq, lq, zet)
2213 :
2214 : TYPE(sto_basis_set_type), INTENT(INOUT) :: sto_basis_set
2215 : CHARACTER(LEN=default_string_length), INTENT(IN), &
2216 : OPTIONAL :: name
2217 : INTEGER, INTENT(IN), OPTIONAL :: nshell
2218 : CHARACTER(LEN=6), DIMENSION(:), OPTIONAL, POINTER :: symbol
2219 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nq, lq
2220 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: zet
2221 :
2222 : INTEGER :: ns
2223 :
2224 4740 : IF (PRESENT(name)) sto_basis_set%name = name
2225 4740 : IF (PRESENT(nshell)) sto_basis_set%nshell = nshell
2226 4740 : IF (PRESENT(symbol)) THEN
2227 4578 : ns = SIZE(symbol)
2228 4578 : IF (ASSOCIATED(sto_basis_set%symbol)) DEALLOCATE (sto_basis_set%symbol)
2229 13734 : ALLOCATE (sto_basis_set%symbol(1:ns))
2230 18832 : sto_basis_set%symbol(:) = symbol(:)
2231 : END IF
2232 4740 : IF (PRESENT(nq)) THEN
2233 4740 : ns = SIZE(nq)
2234 4740 : CALL reallocate(sto_basis_set%nq, 1, ns)
2235 19156 : sto_basis_set%nq = nq(:)
2236 : END IF
2237 4740 : IF (PRESENT(lq)) THEN
2238 4740 : ns = SIZE(lq)
2239 4740 : CALL reallocate(sto_basis_set%lq, 1, ns)
2240 19156 : sto_basis_set%lq = lq(:)
2241 : END IF
2242 4740 : IF (PRESENT(zet)) THEN
2243 4740 : ns = SIZE(zet)
2244 4740 : CALL reallocate(sto_basis_set%zet, 1, ns)
2245 19156 : sto_basis_set%zet = zet(:)
2246 : END IF
2247 :
2248 4740 : END SUBROUTINE set_sto_basis_set
2249 :
2250 : ! **************************************************************************************************
2251 : !> \brief ...
2252 : !> \param element_symbol ...
2253 : !> \param basis_set_name ...
2254 : !> \param sto_basis_set ...
2255 : !> \param para_env ...
2256 : !> \param dft_section ...
2257 : ! **************************************************************************************************
2258 4 : SUBROUTINE read_sto_basis_set(element_symbol, basis_set_name, sto_basis_set, para_env, dft_section)
2259 :
2260 : ! Read a Slater-type orbital (STO) basis set from the database file.
2261 :
2262 : CHARACTER(LEN=*), INTENT(IN) :: element_symbol, basis_set_name
2263 : TYPE(sto_basis_set_type), INTENT(INOUT) :: sto_basis_set
2264 : TYPE(mp_para_env_type), POINTER :: para_env
2265 : TYPE(section_vals_type), POINTER :: dft_section
2266 :
2267 : CHARACTER(LEN=10) :: nlsym
2268 : CHARACTER(LEN=2) :: lsym
2269 : CHARACTER(LEN=240) :: line
2270 : CHARACTER(LEN=242) :: line2
2271 : CHARACTER(len=default_path_length) :: basis_set_file_name, tmp
2272 : CHARACTER(LEN=default_path_length), DIMENSION(:), &
2273 4 : POINTER :: cbasis
2274 4 : CHARACTER(LEN=LEN(basis_set_name)) :: bsname
2275 4 : CHARACTER(LEN=LEN(basis_set_name)+2) :: bsname2
2276 4 : CHARACTER(LEN=LEN(element_symbol)) :: symbol
2277 4 : CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
2278 : INTEGER :: ibasis, irep, iset, nbasis, nq, nset, &
2279 : strlen1, strlen2
2280 : LOGICAL :: basis_found, found, match
2281 : REAL(KIND=dp) :: zet
2282 : TYPE(cp_parser_type) :: parser
2283 :
2284 4 : line = ""
2285 4 : line2 = ""
2286 4 : symbol = ""
2287 4 : symbol2 = ""
2288 4 : bsname = ""
2289 4 : bsname2 = ""
2290 :
2291 : nbasis = 1
2292 :
2293 4 : sto_basis_set%name = basis_set_name
2294 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
2295 4 : n_rep_val=nbasis)
2296 12 : ALLOCATE (cbasis(nbasis))
2297 8 : DO ibasis = 1, nbasis
2298 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
2299 4 : i_rep_val=ibasis, c_val=cbasis(ibasis))
2300 4 : basis_set_file_name = cbasis(ibasis)
2301 4 : tmp = basis_set_file_name
2302 8 : CALL uppercase(tmp)
2303 : END DO
2304 :
2305 : ! Search for the requested basis set in the basis set file
2306 : ! until the basis set is found or the end of file is reached
2307 :
2308 4 : basis_found = .FALSE.
2309 8 : basis_loop: DO ibasis = 1, nbasis
2310 4 : IF (basis_found) EXIT basis_loop
2311 4 : basis_set_file_name = cbasis(ibasis)
2312 4 : CALL parser_create(parser, basis_set_file_name, para_env=para_env)
2313 :
2314 4 : bsname = basis_set_name
2315 4 : symbol = element_symbol
2316 4 : irep = 0
2317 :
2318 4 : tmp = basis_set_name
2319 4 : CALL uppercase(tmp)
2320 :
2321 4 : IF (tmp /= "NONE") THEN
2322 : search_loop: DO
2323 :
2324 6 : CALL parser_search_string(parser, TRIM(bsname), .TRUE., found, line)
2325 6 : IF (found) THEN
2326 6 : CALL uppercase(symbol)
2327 6 : CALL uppercase(bsname)
2328 :
2329 6 : match = .FALSE.
2330 6 : CALL uppercase(line)
2331 : ! Check both the element symbol and the basis set name
2332 6 : line2 = " "//line//" "
2333 6 : symbol2 = " "//TRIM(symbol)//" "
2334 6 : bsname2 = " "//TRIM(bsname)//" "
2335 6 : strlen1 = LEN_TRIM(symbol2) + 1
2336 6 : strlen2 = LEN_TRIM(bsname2) + 1
2337 :
2338 6 : IF ((INDEX(line2, symbol2(:strlen1)) > 0) .AND. &
2339 4 : (INDEX(line2, bsname2(:strlen2)) > 0)) match = .TRUE.
2340 6 : IF (match) THEN
2341 : ! Read the basis set information
2342 4 : CALL parser_get_object(parser, nset, newline=.TRUE.)
2343 4 : sto_basis_set%nshell = nset
2344 :
2345 4 : CALL reallocate(sto_basis_set%nq, 1, nset)
2346 4 : CALL reallocate(sto_basis_set%lq, 1, nset)
2347 4 : CALL reallocate(sto_basis_set%zet, 1, nset)
2348 12 : ALLOCATE (sto_basis_set%symbol(nset))
2349 :
2350 20 : DO iset = 1, nset
2351 16 : CALL parser_get_object(parser, nq, newline=.TRUE.)
2352 16 : CALL parser_get_object(parser, lsym)
2353 16 : CALL parser_get_object(parser, zet)
2354 16 : sto_basis_set%nq(iset) = nq
2355 16 : sto_basis_set%zet(iset) = zet
2356 16 : WRITE (nlsym, "(I2,A)") nq, TRIM(lsym)
2357 16 : sto_basis_set%symbol(iset) = TRIM(nlsym)
2358 20 : SELECT CASE (TRIM(lsym))
2359 : CASE ("S", "s")
2360 12 : sto_basis_set%lq(iset) = 0
2361 : CASE ("P", "p")
2362 4 : sto_basis_set%lq(iset) = 1
2363 : CASE ("D", "d")
2364 0 : sto_basis_set%lq(iset) = 2
2365 : CASE ("F", "f")
2366 0 : sto_basis_set%lq(iset) = 3
2367 : CASE ("G", "g")
2368 0 : sto_basis_set%lq(iset) = 4
2369 : CASE ("H", "h")
2370 0 : sto_basis_set%lq(iset) = 5
2371 : CASE ("I", "i", "J", "j")
2372 0 : sto_basis_set%lq(iset) = 6
2373 : CASE ("K", "k")
2374 0 : sto_basis_set%lq(iset) = 7
2375 : CASE ("L", "l")
2376 0 : sto_basis_set%lq(iset) = 8
2377 : CASE ("M", "m")
2378 0 : sto_basis_set%lq(iset) = 9
2379 : CASE DEFAULT
2380 : CALL cp_abort(__LOCATION__, &
2381 : "The requested basis set <"//TRIM(bsname)// &
2382 16 : "> for element <"//TRIM(symbol)//"> has an invalid component: ")
2383 : END SELECT
2384 : END DO
2385 :
2386 : basis_found = .TRUE.
2387 : EXIT search_loop
2388 : END IF
2389 : ELSE
2390 : EXIT search_loop
2391 : END IF
2392 : END DO search_loop
2393 : ELSE
2394 4 : match = .FALSE.
2395 : END IF
2396 :
2397 12 : CALL parser_release(parser)
2398 :
2399 : END DO basis_loop
2400 :
2401 4 : IF (tmp /= "NONE") THEN
2402 4 : IF (.NOT. basis_found) THEN
2403 0 : basis_set_file_name = ""
2404 0 : DO ibasis = 1, nbasis
2405 0 : basis_set_file_name = TRIM(basis_set_file_name)//"<"//TRIM(cbasis(ibasis))//"> "
2406 : END DO
2407 : CALL cp_abort(__LOCATION__, &
2408 : "The requested basis set <"//TRIM(bsname)// &
2409 : "> for element <"//TRIM(symbol)//"> was not "// &
2410 : "found in the basis set files "// &
2411 0 : TRIM(basis_set_file_name))
2412 : END IF
2413 : END IF
2414 4 : DEALLOCATE (cbasis)
2415 :
2416 16 : END SUBROUTINE read_sto_basis_set
2417 :
2418 : ! **************************************************************************************************
2419 : !> \brief ...
2420 : !> \param sto_basis_set ...
2421 : !> \param gto_basis_set ...
2422 : !> \param ngauss ...
2423 : !> \param ortho ...
2424 : ! **************************************************************************************************
2425 9488 : SUBROUTINE create_gto_from_sto_basis(sto_basis_set, gto_basis_set, ngauss, ortho)
2426 :
2427 : TYPE(sto_basis_set_type), INTENT(IN) :: sto_basis_set
2428 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
2429 : INTEGER, INTENT(IN), OPTIONAL :: ngauss
2430 : LOGICAL, INTENT(IN), OPTIONAL :: ortho
2431 :
2432 : INTEGER, PARAMETER :: maxng = 6
2433 :
2434 : CHARACTER(LEN=default_string_length) :: name, sng
2435 : INTEGER :: ipgf, iset, maxl, ng, nset, nshell
2436 4744 : INTEGER, DIMENSION(:), POINTER :: lq, nq
2437 : LOGICAL :: do_ortho
2438 4744 : REAL(KIND=dp), DIMENSION(:), POINTER :: zet
2439 : REAL(KIND=dp), DIMENSION(maxng) :: gcc, zetg
2440 :
2441 4744 : ng = 6
2442 4744 : IF (PRESENT(ngauss)) ng = ngauss
2443 4744 : IF (ng > maxng) CPABORT("Too many Gaussian primitives requested")
2444 4744 : do_ortho = .FALSE.
2445 4744 : IF (PRESENT(ortho)) do_ortho = ortho
2446 :
2447 4744 : CALL allocate_gto_basis_set(gto_basis_set)
2448 :
2449 : CALL get_sto_basis_set(sto_basis_set, name=name, nshell=nshell, nq=nq, &
2450 4744 : lq=lq, zet=zet)
2451 :
2452 19176 : maxl = MAXVAL(lq)
2453 4744 : CALL init_orbital_pointers(maxl)
2454 :
2455 4744 : CALL integer_to_string(ng, sng)
2456 4744 : gto_basis_set%name = TRIM(name)//"_STO-"//TRIM(sng)//"G"
2457 :
2458 4744 : nset = nshell
2459 4744 : gto_basis_set%nset = nset
2460 4744 : CALL reallocate(gto_basis_set%lmax, 1, nset)
2461 4744 : CALL reallocate(gto_basis_set%lmin, 1, nset)
2462 4744 : CALL reallocate(gto_basis_set%npgf, 1, nset)
2463 4744 : CALL reallocate(gto_basis_set%nshell, 1, nset)
2464 4744 : CALL reallocate(gto_basis_set%n, 1, 1, 1, nset)
2465 4744 : CALL reallocate(gto_basis_set%l, 1, 1, 1, nset)
2466 4744 : CALL reallocate(gto_basis_set%zet, 1, ng, 1, nset)
2467 4744 : CALL reallocate(gto_basis_set%gcc, 1, ng, 1, 1, 1, nset)
2468 :
2469 14956 : DO iset = 1, nset
2470 10212 : CALL get_sto_ng(zet(iset), ng, nq(iset), lq(iset), zetg, gcc)
2471 10212 : gto_basis_set%lmax(iset) = lq(iset)
2472 10212 : gto_basis_set%lmin(iset) = lq(iset)
2473 10212 : gto_basis_set%npgf(iset) = ng
2474 10212 : gto_basis_set%nshell(iset) = 1
2475 10212 : gto_basis_set%n(1, iset) = lq(iset) + 1
2476 10212 : gto_basis_set%l(1, iset) = lq(iset)
2477 73254 : DO ipgf = 1, ng
2478 58298 : gto_basis_set%gcc(ipgf, 1, iset) = gcc(ipgf)
2479 68510 : gto_basis_set%zet(ipgf, iset) = zetg(ipgf)
2480 : END DO
2481 : END DO
2482 :
2483 4744 : CALL process_gto_basis(gto_basis_set, do_ortho, nset, maxl)
2484 :
2485 4744 : END SUBROUTINE create_gto_from_sto_basis
2486 :
2487 : ! **************************************************************************************************
2488 : !> \brief ...
2489 : !> \param gto_basis_set ...
2490 : !> \param do_ortho ...
2491 : !> \param nset ...
2492 : !> \param maxl ...
2493 : ! **************************************************************************************************
2494 5050 : SUBROUTINE process_gto_basis(gto_basis_set, do_ortho, nset, maxl)
2495 :
2496 : TYPE(gto_basis_set_type), POINTER :: gto_basis_set
2497 : LOGICAL, INTENT(IN), OPTIONAL :: do_ortho
2498 : INTEGER, INTENT(IN) :: nset, maxl
2499 :
2500 : INTEGER :: i1, i2, ico, iset, jset, l, lshell, m, &
2501 : maxco, ncgf, ng, ngs, np, nsgf
2502 : INTEGER, DIMENSION(0:10) :: mxf
2503 5050 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gal, zal, zll
2504 :
2505 5050 : ng = gto_basis_set%npgf(1)
2506 15950 : DO iset = 1, nset
2507 15950 : IF ((ng /= gto_basis_set%npgf(iset)) .AND. do_ortho) THEN
2508 0 : CPABORT("different number of primitves")
2509 : END IF
2510 : END DO
2511 :
2512 5050 : IF (do_ortho) THEN
2513 2254 : mxf = 0
2514 7396 : DO iset = 1, nset
2515 5142 : l = gto_basis_set%l(1, iset)
2516 7396 : mxf(l) = mxf(l) + 1
2517 : END DO
2518 27048 : m = MAXVAL(mxf)
2519 2254 : IF (m > 1) THEN
2520 4608 : ALLOCATE (gal(ng, nset), zal(ng, nset), zll(m*ng, 0:maxl))
2521 1536 : DO iset = 1, nset
2522 5120 : zal(1:ng, iset) = gto_basis_set%zet(1:ng, iset)
2523 5632 : gal(1:ng, iset) = gto_basis_set%gcc(1:ng, 1, iset)
2524 : END DO
2525 512 : CALL reallocate(gto_basis_set%zet, 1, m*ng, 1, nset)
2526 512 : CALL reallocate(gto_basis_set%gcc, 1, m*ng, 1, 1, 1, nset)
2527 1536 : DO iset = 1, nset
2528 1024 : l = gto_basis_set%l(1, iset)
2529 1536 : gto_basis_set%npgf(iset) = ng*mxf(l)
2530 : END DO
2531 9728 : gto_basis_set%zet = 0.0_dp
2532 10752 : gto_basis_set%gcc = 0.0_dp
2533 512 : zll = 0.0_dp
2534 512 : mxf = 0
2535 1536 : DO iset = 1, nset
2536 1024 : l = gto_basis_set%l(1, iset)
2537 1024 : mxf(l) = mxf(l) + 1
2538 1024 : i1 = mxf(l)*ng - ng + 1
2539 1024 : i2 = mxf(l)*ng
2540 5120 : zll(i1:i2, l) = zal(1:ng, iset)
2541 5632 : gto_basis_set%gcc(i1:i2, 1, iset) = gal(1:ng, iset)
2542 : END DO
2543 1536 : DO iset = 1, nset
2544 1024 : l = gto_basis_set%l(1, iset)
2545 9728 : gto_basis_set%zet(:, iset) = zll(:, l)
2546 : END DO
2547 1536 : DO iset = 1, nset
2548 1024 : l = gto_basis_set%l(1, iset)
2549 2048 : DO jset = 1, iset - 1
2550 1536 : IF (gto_basis_set%l(1, iset) == l) THEN
2551 512 : m = mxf(l)*ng
2552 : CALL orthofun(gto_basis_set%zet(1:m, iset), gto_basis_set%gcc(1:m, 1, iset), &
2553 512 : gto_basis_set%gcc(1:m, 1, jset), l)
2554 : END IF
2555 : END DO
2556 : END DO
2557 512 : DEALLOCATE (gal, zal, zll)
2558 : END IF
2559 : END IF
2560 :
2561 15950 : ngs = MAXVAL(gto_basis_set%npgf(1:nset))
2562 5050 : CALL reallocate(gto_basis_set%set_radius, 1, nset)
2563 5050 : CALL reallocate(gto_basis_set%pgf_radius, 1, ngs, 1, nset)
2564 5050 : CALL reallocate(gto_basis_set%first_cgf, 1, 1, 1, nset)
2565 5050 : CALL reallocate(gto_basis_set%first_sgf, 1, 1, 1, nset)
2566 5050 : CALL reallocate(gto_basis_set%last_cgf, 1, 1, 1, nset)
2567 5050 : CALL reallocate(gto_basis_set%last_sgf, 1, 1, 1, nset)
2568 5050 : CALL reallocate(gto_basis_set%ncgf_set, 1, nset)
2569 5050 : CALL reallocate(gto_basis_set%nsgf_set, 1, nset)
2570 :
2571 5050 : maxco = 0
2572 5050 : ncgf = 0
2573 5050 : nsgf = 0
2574 :
2575 15950 : DO iset = 1, nset
2576 10900 : gto_basis_set%ncgf_set(iset) = 0
2577 10900 : gto_basis_set%nsgf_set(iset) = 0
2578 10900 : lshell = gto_basis_set%l(1, iset)
2579 10900 : gto_basis_set%first_cgf(1, iset) = ncgf + 1
2580 10900 : ncgf = ncgf + nco(lshell)
2581 10900 : gto_basis_set%last_cgf(1, iset) = ncgf
2582 : gto_basis_set%ncgf_set(iset) = &
2583 10900 : gto_basis_set%ncgf_set(iset) + nco(lshell)
2584 10900 : gto_basis_set%first_sgf(1, iset) = nsgf + 1
2585 10900 : nsgf = nsgf + nso(lshell)
2586 10900 : gto_basis_set%last_sgf(1, iset) = nsgf
2587 : gto_basis_set%nsgf_set(iset) = &
2588 10900 : gto_basis_set%nsgf_set(iset) + nso(lshell)
2589 10900 : ngs = gto_basis_set%npgf(iset)
2590 15950 : maxco = MAX(maxco, ngs*ncoset(lshell))
2591 : END DO
2592 :
2593 5050 : gto_basis_set%ncgf = ncgf
2594 5050 : gto_basis_set%nsgf = nsgf
2595 :
2596 5050 : CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf)
2597 5050 : CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf)
2598 5050 : CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf)
2599 5050 : CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf)
2600 5050 : CALL reallocate(gto_basis_set%lx, 1, ncgf)
2601 5050 : CALL reallocate(gto_basis_set%ly, 1, ncgf)
2602 5050 : CALL reallocate(gto_basis_set%lz, 1, ncgf)
2603 5050 : CALL reallocate(gto_basis_set%m, 1, nsgf)
2604 5050 : CALL reallocate(gto_basis_set%norm_cgf, 1, ncgf)
2605 15150 : ALLOCATE (gto_basis_set%cgf_symbol(ncgf))
2606 15150 : ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
2607 :
2608 5050 : ncgf = 0
2609 5050 : nsgf = 0
2610 :
2611 15950 : DO iset = 1, nset
2612 10900 : lshell = gto_basis_set%l(1, iset)
2613 10900 : np = lshell + 1
2614 36704 : DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
2615 25804 : ncgf = ncgf + 1
2616 25804 : gto_basis_set%lx(ncgf) = indco(1, ico)
2617 25804 : gto_basis_set%ly(ncgf) = indco(2, ico)
2618 25804 : gto_basis_set%lz(ncgf) = indco(3, ico)
2619 : gto_basis_set%cgf_symbol(ncgf) = &
2620 : cgf_symbol(np, [gto_basis_set%lx(ncgf), &
2621 : gto_basis_set%ly(ncgf), &
2622 114116 : gto_basis_set%lz(ncgf)])
2623 : END DO
2624 40306 : DO m = -lshell, lshell
2625 24356 : nsgf = nsgf + 1
2626 24356 : gto_basis_set%m(nsgf) = m
2627 35256 : gto_basis_set%sgf_symbol(nsgf) = sgf_symbol(np, lshell, m)
2628 : END DO
2629 : END DO
2630 :
2631 5050 : gto_basis_set%norm_type = -1
2632 :
2633 5050 : END SUBROUTINE process_gto_basis
2634 :
2635 : ! **************************************************************************************************
2636 : !> \brief ...
2637 : !> \param zet ...
2638 : !> \param co ...
2639 : !> \param cr ...
2640 : !> \param l ...
2641 : ! **************************************************************************************************
2642 512 : SUBROUTINE orthofun(zet, co, cr, l)
2643 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zet
2644 : REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: co, cr
2645 : INTEGER, INTENT(IN) :: l
2646 :
2647 : REAL(KIND=dp) :: ss
2648 :
2649 512 : CALL aovlp(l, zet, cr, cr, ss)
2650 4608 : cr(:) = cr(:)/SQRT(ss)
2651 512 : CALL aovlp(l, zet, co, cr, ss)
2652 4608 : co(:) = co(:) - ss*cr(:)
2653 512 : CALL aovlp(l, zet, co, co, ss)
2654 4608 : co(:) = co(:)/SQRT(ss)
2655 :
2656 512 : END SUBROUTINE orthofun
2657 :
2658 : ! **************************************************************************************************
2659 : !> \brief ...
2660 : !> \param l ...
2661 : !> \param zet ...
2662 : !> \param ca ...
2663 : !> \param cb ...
2664 : !> \param ss ...
2665 : ! **************************************************************************************************
2666 1536 : SUBROUTINE aovlp(l, zet, ca, cb, ss)
2667 : INTEGER, INTENT(IN) :: l
2668 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zet, ca, cb
2669 : REAL(KIND=dp), INTENT(OUT) :: ss
2670 :
2671 : INTEGER :: i, j, m
2672 : REAL(KIND=dp) :: ab, ai, aj, s00, sss
2673 :
2674 : !
2675 : ! use init_norm_cgf_orb
2676 : !
2677 1536 : m = SIZE(zet)
2678 1536 : ss = 0.0_dp
2679 13824 : DO i = 1, m
2680 12288 : ai = (2.0_dp*zet(i)/pi)**0.75_dp
2681 112128 : DO j = 1, m
2682 98304 : aj = (2.0_dp*zet(j)/pi)**0.75_dp
2683 98304 : ab = 1._dp/(zet(i) + zet(j))
2684 98304 : s00 = ai*aj*(pi*ab)**1.50_dp
2685 98304 : IF (l == 0) THEN
2686 : sss = s00
2687 0 : ELSE IF (l == 1) THEN
2688 0 : sss = s00*ab*0.5_dp
2689 : ELSE
2690 0 : CPABORT("aovlp lvalue")
2691 : END IF
2692 110592 : ss = ss + sss*ca(i)*cb(j)
2693 : END DO
2694 : END DO
2695 :
2696 1536 : END SUBROUTINE aovlp
2697 :
2698 : ! **************************************************************************************************
2699 : !> \brief ...
2700 : !> \param z ...
2701 : !> \param ne ...
2702 : !> \param n ...
2703 : !> \param l ...
2704 : !> \return ...
2705 : ! **************************************************************************************************
2706 24248 : PURE FUNCTION srules(z, ne, n, l)
2707 : ! Slater rules
2708 : INTEGER, INTENT(IN) :: z
2709 : INTEGER, DIMENSION(:, :), INTENT(IN) :: ne
2710 : INTEGER, INTENT(IN) :: n, l
2711 : REAL(dp) :: srules
2712 :
2713 : REAL(dp), DIMENSION(7), PARAMETER :: &
2714 : xns = [1.0_dp, 2.0_dp, 3.0_dp, 3.7_dp, 4.0_dp, 4.2_dp, 4.4_dp]
2715 :
2716 : INTEGER :: i, l1, l2, m, m1, m2, nn
2717 : REAL(dp) :: s
2718 :
2719 24248 : s = 0.0_dp
2720 : ! The complete shell
2721 24248 : l1 = MIN(l + 1, 4)
2722 24248 : nn = MIN(n, 7)
2723 : IF (l1 == 1) l2 = 2
2724 24248 : IF (l1 == 2) l2 = 1
2725 17053 : IF (l1 == 3) l2 = 4
2726 22811 : IF (l1 == 4) l2 = 3
2727 : ! Rule a) no contribution from shells further out
2728 : ! Rule b) 0.35 (1s 0.3) from each other electron in the same shell
2729 24248 : IF (n == 1) THEN
2730 6932 : m = ne(1, 1)
2731 6932 : s = s + 0.3_dp*REAL(m - 1, dp)
2732 : ELSE
2733 17316 : m = ne(l1, nn) + ne(l2, nn)
2734 17316 : s = s + 0.35_dp*REAL(m - 1, dp)
2735 : END IF
2736 : ! Rule c) if (s,p) shell 0.85 from each electron with n-1, and 1.0
2737 : ! from all electrons further in
2738 24248 : IF (l1 + l2 == 3) THEN
2739 22624 : IF (nn > 1) THEN
2740 15692 : m1 = ne(1, nn - 1) + ne(2, nn - 1) + ne(3, nn - 1) + ne(4, nn - 1)
2741 15692 : m2 = 0
2742 24004 : DO i = 1, nn - 2
2743 24004 : m2 = m2 + ne(1, i) + ne(2, i) + ne(3, i) + ne(4, I)
2744 : END DO
2745 15692 : s = s + 0.85_dp*REAL(m1, dp) + 1._dp*REAL(m2, dp)
2746 : END IF
2747 : ELSE
2748 : ! Rule d) if (d,f) shell 1.0 from each electron inside
2749 : m = 0
2750 6600 : DO i = 1, nn - 1
2751 6600 : m = m + ne(1, i) + ne(2, i) + ne(3, i) + ne(4, i)
2752 : END DO
2753 1624 : s = s + 1._dp*REAL(m, dp)
2754 : END IF
2755 : ! Slater exponent is (Z-S)/NS
2756 24248 : srules = (REAL(z, dp) - s)/xns(nn)
2757 24248 : END FUNCTION srules
2758 :
2759 : ! **************************************************************************************************
2760 : !> \brief sort basis sets w.r.t. radius
2761 : !> \param basis_set ...
2762 : !> \param sort_method ...
2763 : ! **************************************************************************************************
2764 13484 : SUBROUTINE sort_gto_basis_set(basis_set, sort_method)
2765 : TYPE(gto_basis_set_type), INTENT(INOUT) :: basis_set
2766 : INTEGER, INTENT(IN) :: sort_method
2767 :
2768 13484 : CHARACTER(LEN=12), DIMENSION(:), POINTER :: cgf_symbol
2769 13484 : CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
2770 : INTEGER :: ic, ic_max, icgf, icgf_new, icgf_old, ico, is, is_max, iset, isgf, isgf_new, &
2771 : isgf_old, ishell, lshell, maxco, maxpgf, maxshell, mm, nc, ncgf, ns, nset
2772 13484 : INTEGER, ALLOCATABLE, DIMENSION(:) :: sort_index
2773 13484 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: icgf_set, isgf_set
2774 13484 : INTEGER, DIMENSION(:), POINTER :: lx, ly, lz, m, npgf
2775 : LOGICAL :: ccon_available
2776 13484 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp
2777 13484 : REAL(dp), DIMENSION(:), POINTER :: set_radius
2778 13484 : REAL(dp), DIMENSION(:, :), POINTER :: zet
2779 13484 : REAL(KIND=dp), DIMENSION(:), POINTER :: norm_cgf
2780 13484 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: ccon, cphi, scon, sphi
2781 :
2782 13484 : NULLIFY (set_radius, zet)
2783 :
2784 13484 : IF (sort_method == basis_sort_default) RETURN
2785 :
2786 : CALL get_gto_basis_set(gto_basis_set=basis_set, &
2787 : nset=nset, &
2788 : maxshell=maxshell, &
2789 : maxpgf=maxpgf, &
2790 : maxco=maxco, &
2791 : ncgf=ncgf, &
2792 : npgf=npgf, &
2793 : set_radius=set_radius, &
2794 802 : zet=zet)
2795 :
2796 2406 : ALLOCATE (sort_index(nset))
2797 2406 : ALLOCATE (tmp(nset))
2798 : SELECT CASE (sort_method)
2799 : CASE (basis_sort_zet)
2800 4854 : DO iset = 1, nset
2801 10930 : tmp(iset) = MINVAL(basis_set%zet(:npgf(iset), iset))
2802 : END DO
2803 : CASE DEFAULT
2804 802 : CPABORT("Request basis sort criterion not implemented.")
2805 : END SELECT
2806 :
2807 802 : CALL sort(tmp(1:nset), nset, sort_index)
2808 :
2809 802 : ic_max = 0
2810 802 : is_max = 0
2811 4854 : DO iset = 1, nset
2812 4052 : ic = 0
2813 4052 : is = 0
2814 10984 : DO ishell = 1, basis_set%nshell(iset)
2815 24108 : DO ico = 1, nco(basis_set%l(ishell, iset))
2816 17978 : ic = ic + 1
2817 24108 : IF (ic > ic_max) ic_max = ic
2818 : END DO
2819 6130 : lshell = basis_set%l(ishell, iset)
2820 26244 : DO mm = -lshell, lshell
2821 16062 : is = is + 1
2822 22192 : IF (is > is_max) is_max = is
2823 : END DO
2824 : END DO
2825 : END DO
2826 :
2827 802 : icgf = 0
2828 802 : isgf = 0
2829 3208 : ALLOCATE (icgf_set(nset, ic_max))
2830 802 : icgf_set(:, :) = 0
2831 3208 : ALLOCATE (isgf_set(nset, is_max))
2832 802 : isgf_set(:, :) = 0
2833 :
2834 4854 : DO iset = 1, nset
2835 4052 : ic = 0
2836 4052 : is = 0
2837 10984 : DO ishell = 1, basis_set%nshell(iset)
2838 24108 : DO ico = 1, nco(basis_set%l(ishell, iset))
2839 17978 : icgf = icgf + 1
2840 17978 : ic = ic + 1
2841 24108 : icgf_set(iset, ic) = icgf
2842 : END DO
2843 6130 : lshell = basis_set%l(ishell, iset)
2844 26244 : DO mm = -lshell, lshell
2845 16062 : isgf = isgf + 1
2846 16062 : is = is + 1
2847 22192 : isgf_set(iset, is) = isgf
2848 : END DO
2849 : END DO
2850 : END DO
2851 :
2852 2406 : ALLOCATE (cgf_symbol(SIZE(basis_set%cgf_symbol)))
2853 2406 : ALLOCATE (norm_cgf(SIZE(basis_set%norm_cgf)))
2854 2406 : ALLOCATE (lx(SIZE(basis_set%lx)))
2855 2406 : ALLOCATE (ly(SIZE(basis_set%ly)))
2856 2406 : ALLOCATE (lz(SIZE(basis_set%lz)))
2857 3208 : ALLOCATE (cphi(SIZE(basis_set%cphi, 1), SIZE(basis_set%cphi, 2)))
2858 677632 : cphi = 0.0_dp
2859 3208 : ALLOCATE (sphi(SIZE(basis_set%sphi, 1), SIZE(basis_set%sphi, 2)))
2860 598208 : sphi = 0.0_dp
2861 3208 : ALLOCATE (scon(SIZE(basis_set%scon, 1), SIZE(basis_set%scon, 2)))
2862 598208 : scon = 0.0_dp
2863 2406 : ALLOCATE (ccon(SIZE(basis_set%cphi, 1), SIZE(basis_set%cphi, 2)))
2864 677632 : ccon = 0.0_dp
2865 802 : ccon_available = ASSOCIATED(basis_set%ccon)
2866 802 : IF (ccon_available) THEN
2867 : ccon_available = (SIZE(basis_set%ccon, 1) == SIZE(ccon, 1)) .AND. &
2868 696 : (SIZE(basis_set%ccon, 2) == SIZE(ccon, 2))
2869 : END IF
2870 :
2871 2406 : ALLOCATE (sgf_symbol(SIZE(basis_set%sgf_symbol)))
2872 2406 : ALLOCATE (m(SIZE(basis_set%m)))
2873 :
2874 : icgf_new = 0
2875 : isgf_new = 0
2876 4854 : DO iset = 1, nset
2877 40384 : DO ic = 1, ic_max
2878 36332 : icgf_old = icgf_set(sort_index(iset), ic)
2879 36332 : IF (icgf_old == 0) CYCLE
2880 17978 : icgf_new = icgf_new + 1
2881 17978 : norm_cgf(icgf_new) = basis_set%norm_cgf(icgf_old)
2882 17978 : lx(icgf_new) = basis_set%lx(icgf_old)
2883 17978 : ly(icgf_new) = basis_set%ly(icgf_old)
2884 17978 : lz(icgf_new) = basis_set%lz(icgf_old)
2885 676830 : cphi(:, icgf_new) = basis_set%cphi(:, icgf_old)
2886 208538 : IF (ccon_available) ccon(:, icgf_new) = basis_set%ccon(:, icgf_old)
2887 40384 : cgf_symbol(icgf_new) = basis_set%cgf_symbol(icgf_old)
2888 : END DO
2889 34004 : DO is = 1, is_max
2890 29150 : isgf_old = isgf_set(sort_index(iset), is)
2891 29150 : IF (isgf_old == 0) CYCLE
2892 16062 : isgf_new = isgf_new + 1
2893 16062 : m(isgf_new) = basis_set%m(isgf_old)
2894 597406 : sphi(:, isgf_new) = basis_set%sphi(:, isgf_old)
2895 597406 : scon(:, isgf_new) = basis_set%scon(:, isgf_old)
2896 33202 : sgf_symbol(isgf_new) = basis_set%sgf_symbol(isgf_old)
2897 : END DO
2898 : END DO
2899 :
2900 802 : DEALLOCATE (basis_set%cgf_symbol)
2901 802 : basis_set%cgf_symbol => cgf_symbol
2902 802 : DEALLOCATE (basis_set%norm_cgf)
2903 802 : basis_set%norm_cgf => norm_cgf
2904 802 : DEALLOCATE (basis_set%lx)
2905 802 : basis_set%lx => lx
2906 802 : DEALLOCATE (basis_set%ly)
2907 802 : basis_set%ly => ly
2908 802 : DEALLOCATE (basis_set%lz)
2909 802 : basis_set%lz => lz
2910 802 : DEALLOCATE (basis_set%cphi)
2911 802 : basis_set%cphi => cphi
2912 802 : DEALLOCATE (basis_set%sphi)
2913 802 : basis_set%sphi => sphi
2914 802 : DEALLOCATE (basis_set%scon)
2915 802 : basis_set%scon => scon
2916 802 : IF (ASSOCIATED(basis_set%ccon)) DEALLOCATE (basis_set%ccon)
2917 802 : basis_set%ccon => ccon
2918 :
2919 802 : DEALLOCATE (basis_set%m)
2920 802 : basis_set%m => m
2921 802 : DEALLOCATE (basis_set%sgf_symbol)
2922 802 : basis_set%sgf_symbol => sgf_symbol
2923 :
2924 8906 : basis_set%lmax = basis_set%lmax(sort_index)
2925 8906 : basis_set%lmin = basis_set%lmin(sort_index)
2926 8906 : basis_set%npgf = basis_set%npgf(sort_index)
2927 8906 : basis_set%nshell = basis_set%nshell(sort_index)
2928 8906 : basis_set%ncgf_set = basis_set%ncgf_set(sort_index)
2929 8906 : basis_set%nsgf_set = basis_set%nsgf_set(sort_index)
2930 :
2931 24302 : basis_set%n(:, :) = basis_set%n(:, sort_index)
2932 24302 : basis_set%l(:, :) = basis_set%l(:, sort_index)
2933 27174 : basis_set%zet(:, :) = basis_set%zet(:, sort_index)
2934 :
2935 104078 : basis_set%gcc(:, :, :) = basis_set%gcc(:, :, sort_index)
2936 8906 : basis_set%set_radius(:) = basis_set%set_radius(sort_index)
2937 27174 : basis_set%pgf_radius(:, :) = basis_set%pgf_radius(:, sort_index)
2938 :
2939 802 : nc = 0
2940 802 : ns = 0
2941 4854 : DO iset = 1, nset
2942 10984 : DO ishell = 1, basis_set%nshell(iset)
2943 6130 : lshell = basis_set%l(ishell, iset)
2944 6130 : basis_set%first_cgf(ishell, iset) = nc + 1
2945 6130 : nc = nc + nco(lshell)
2946 6130 : basis_set%last_cgf(ishell, iset) = nc
2947 6130 : basis_set%first_sgf(ishell, iset) = ns + 1
2948 6130 : ns = ns + nso(lshell)
2949 10182 : basis_set%last_sgf(ishell, iset) = ns
2950 : END DO
2951 : END DO
2952 :
2953 14286 : END SUBROUTINE sort_gto_basis_set
2954 :
2955 0 : END MODULE basis_set_types
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