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soft_basis_set.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> none
11!> \author MI (08.01.2004)
12! **************************************************************************************************
13MODULE soft_basis_set
14
15 USE ao_util, ONLY: exp_radius
16 USE basis_set_types, ONLY: copy_gto_basis_set,&
17 deallocate_gto_basis_set,&
18 get_gto_basis_set,&
19 gto_basis_set_type,&
20 init_cphi_and_sphi
21 USE kinds, ONLY: default_string_length,&
22 dp
23 USE memory_utilities, ONLY: reallocate
24 USE orbital_pointers, ONLY: indco,&
25 nco,&
26 ncoset,&
27 nso
28 USE orbital_symbols, ONLY: cgf_symbol,&
29 sgf_symbol
30#include "../base/base_uses.f90"
31
32 IMPLICIT NONE
33
34 PRIVATE
35
36! *** Global parameters (only in this module)
37
38 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'soft_basis_set'
39
40 INTEGER, PARAMETER :: max_name_length = 60
41
42! *** Public subroutines ***
43
44 PUBLIC :: create_soft_basis
45
46CONTAINS
47
48! **************************************************************************************************
49!> \brief create the soft basis from a GTO basis
50!> \param orb_basis ...
51!> \param soft_basis ...
52!> \param eps_fit ...
53!> \param rc ...
54!> \param paw_atom ...
55!> \param paw_type_forced ...
56!> \param gpw_r3d_rs_type_forced ...
57!> \version 1.0
58! **************************************************************************************************
59 SUBROUTINE create_soft_basis(orb_basis, soft_basis, eps_fit, rc, paw_atom, &
60 paw_type_forced, gpw_r3d_rs_type_forced)
61
62 TYPE(gto_basis_set_type), POINTER :: orb_basis, soft_basis
63 REAL(dp), INTENT(IN) :: eps_fit, rc
64 LOGICAL, INTENT(OUT) :: paw_atom
65 LOGICAL, INTENT(IN) :: paw_type_forced, gpw_r3d_rs_type_forced
66
67 CHARACTER(LEN=default_string_length) :: bsname
68 INTEGER :: ico, ipgf, ipgf_s, iset, iset_s, ishell, lshell, lshell_old, m, maxco, maxpgf, &
69 maxpgf_s, maxshell, maxshell_s, ncgf, nset, nset_s, nsgf
70 INTEGER, ALLOCATABLE, DIMENSION(:) :: iset_s2h
71 INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nshell
72 INTEGER, DIMENSION(:, :), POINTER :: l, n
73 LOGICAL :: my_gpw_r3d_rs_type_forced
74 REAL(kind=dp) :: minzet, radius
75 REAL(kind=dp), DIMENSION(:, :), POINTER :: zet
76 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc
77
78 NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet)
79 paw_atom = .false.
80 my_gpw_r3d_rs_type_forced = gpw_r3d_rs_type_forced
81 IF (paw_type_forced) THEN
82 paw_atom = .true.
83 my_gpw_r3d_rs_type_forced = .false.
84 END IF
85 IF (.NOT. my_gpw_r3d_rs_type_forced) THEN
86 CALL get_gto_basis_set(gto_basis_set=orb_basis, name=bsname, &
87 maxpgf=maxpgf, maxshell=maxshell, nset=nset)
88
89 soft_basis%name = trim(bsname)//"_soft"
90
91 CALL reallocate(npgf, 1, nset)
92 CALL reallocate(nshell, 1, nset)
93 CALL reallocate(lmax, 1, nset)
94 CALL reallocate(lmin, 1, nset)
95
96 CALL reallocate(n, 1, maxshell, 1, nset)
97 CALL reallocate(l, 1, maxshell, 1, nset)
98
99 CALL reallocate(zet, 1, maxpgf, 1, nset)
100 CALL reallocate(gcc, 1, maxpgf, 1, maxshell, 1, nset)
101
102 ALLOCATE (iset_s2h(nset))
103
104 iset_s2h = 0
105 iset_s = 0
106 maxpgf_s = 0
107 maxshell_s = 0
108
109 DO iset = 1, nset ! iset
110 minzet = orb_basis%zet(orb_basis%npgf(iset), iset)
111 DO ipgf = orb_basis%npgf(iset) - 1, 1, -1
112 IF (orb_basis%zet(ipgf, iset) < minzet) THEN
113 minzet = orb_basis%zet(ipgf, iset)
114 END IF
115 END DO
116 radius = exp_radius(orb_basis%lmax(iset), minzet, eps_fit, 1.0_dp)
117
118 ! The soft basis contains this set
119 iset_s = iset_s + 1
120 nshell(iset_s) = orb_basis%nshell(iset)
121 lmax(iset_s) = orb_basis%lmax(iset)
122 lmin(iset_s) = orb_basis%lmin(iset)
123
124 iset_s2h(iset_s) = iset
125
126 DO ishell = 1, nshell(iset_s)
127 n(ishell, iset_s) = orb_basis%n(ishell, iset)
128 l(ishell, iset_s) = orb_basis%l(ishell, iset)
129 END DO
130
131 IF (nshell(iset_s) > maxshell_s) THEN
132 maxshell_s = nshell(iset_s)
133 END IF
134
135 IF (radius < rc) THEN
136 ! The soft basis does not contain this set
137 ! For the moment I keep the set as a dummy set
138 ! with no exponents, in order to have the right number of contractions
139 ! In a second time it can be taken away, by creating a pointer
140 ! which connects the remaining sets to the right contraction index
141 paw_atom = .true.
142 npgf(iset_s) = 0
143 cycle
144 END IF
145
146 ipgf_s = 0
147 DO ipgf = 1, orb_basis%npgf(iset) ! ipgf
148 IF (orb_basis%zet(ipgf, iset) > 100.0_dp) THEN
149 ! The soft basis does not contain this exponent
150 paw_atom = .true.
151 cycle
152 END IF
153
154 radius = exp_radius(orb_basis%lmax(iset), orb_basis%zet(ipgf, iset), &
155 eps_fit, 1.0_dp)
156 IF (radius < rc) THEN
157 ! The soft basis does not contain this exponent
158 paw_atom = .true.
159 cycle
160 END IF
161
162 ! The soft basis contains this exponent
163 ipgf_s = ipgf_s + 1
164 zet(ipgf_s, iset_s) = orb_basis%zet(ipgf, iset)
165
166 lshell_old = orb_basis%l(1, iset)
167 radius = exp_radius(lshell_old, zet(ipgf_s, iset_s), eps_fit, 1.0_dp)
168
169 DO ishell = 1, nshell(iset_s)
170 lshell = orb_basis%l(ishell, iset)
171 IF (lshell == lshell_old) THEN
172 ELSE
173 lshell_old = lshell
174 radius = exp_radius(lshell_old, zet(ipgf_s, iset_s), eps_fit, 1.0_dp)
175 END IF
176 IF (radius < rc) THEN
177 gcc(ipgf_s, ishell, iset_s) = 0.0_dp
178 paw_atom = .true.
179 ELSE
180 gcc(ipgf_s, ishell, iset_s) = orb_basis%gcc(ipgf, ishell, iset)
181 END IF
182 END DO
183 END DO
184 npgf(iset_s) = ipgf_s
185 IF (ipgf_s > maxpgf_s) THEN
186 maxpgf_s = ipgf_s
187 END IF
188 END DO
189 nset_s = iset_s
190 IF (paw_atom) THEN
191 soft_basis%nset = nset_s
192 CALL reallocate(soft_basis%lmax, 1, nset_s)
193 CALL reallocate(soft_basis%lmin, 1, nset_s)
194 CALL reallocate(soft_basis%npgf, 1, nset_s)
195 CALL reallocate(soft_basis%nshell, 1, nset_s)
196 CALL reallocate(soft_basis%n, 1, maxshell_s, 1, nset_s)
197 CALL reallocate(soft_basis%l, 1, maxshell_s, 1, nset_s)
198 CALL reallocate(soft_basis%zet, 1, maxpgf_s, 1, nset_s)
199 CALL reallocate(soft_basis%gcc, 1, maxpgf_s, 1, maxshell_s, 1, nset_s)
200
201 ! *** Copy the basis set information into the data structure ***
202
203 DO iset = 1, nset_s
204 soft_basis%lmax(iset) = lmax(iset)
205 soft_basis%lmin(iset) = lmin(iset)
206 soft_basis%npgf(iset) = npgf(iset)
207 soft_basis%nshell(iset) = nshell(iset)
208 DO ishell = 1, nshell(iset)
209 soft_basis%n(ishell, iset) = n(ishell, iset)
210 soft_basis%l(ishell, iset) = l(ishell, iset)
211 DO ipgf = 1, npgf(iset)
212 soft_basis%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset)
213 END DO
214 END DO
215 DO ipgf = 1, npgf(iset)
216 soft_basis%zet(ipgf, iset) = zet(ipgf, iset)
217 END DO
218 END DO
219
220 ! *** Initialise the depending soft_basis pointers ***
221 CALL reallocate(soft_basis%set_radius, 1, nset_s)
222 CALL reallocate(soft_basis%pgf_radius, 1, maxpgf_s, 1, nset_s)
223 CALL reallocate(soft_basis%first_cgf, 1, maxshell_s, 1, nset_s)
224 CALL reallocate(soft_basis%first_sgf, 1, maxshell_s, 1, nset_s)
225 CALL reallocate(soft_basis%last_cgf, 1, maxshell_s, 1, nset_s)
226 CALL reallocate(soft_basis%last_sgf, 1, maxshell_s, 1, nset_s)
227 CALL reallocate(soft_basis%ncgf_set, 1, nset_s)
228 CALL reallocate(soft_basis%nsgf_set, 1, nset_s)
229
230 maxco = 0
231 ncgf = 0
232 nsgf = 0
233
234 DO iset = 1, nset_s
235 soft_basis%ncgf_set(iset) = 0
236 soft_basis%nsgf_set(iset) = 0
237 DO ishell = 1, nshell(iset)
238 lshell = soft_basis%l(ishell, iset)
239 soft_basis%first_cgf(ishell, iset) = ncgf + 1
240 ncgf = ncgf + nco(lshell)
241 soft_basis%last_cgf(ishell, iset) = ncgf
242 soft_basis%ncgf_set(iset) = &
243 soft_basis%ncgf_set(iset) + nco(lshell)
244 soft_basis%first_sgf(ishell, iset) = nsgf + 1
245 nsgf = nsgf + nso(lshell)
246 soft_basis%last_sgf(ishell, iset) = nsgf
247 soft_basis%nsgf_set(iset) = &
248 soft_basis%nsgf_set(iset) + nso(lshell)
249 END DO
250 maxco = max(maxco, npgf(iset)*ncoset(lmax(iset)))
251 END DO
252 soft_basis%ncgf = ncgf
253 soft_basis%nsgf = nsgf
254
255 CALL reallocate(soft_basis%cphi, 1, maxco, 1, ncgf)
256 CALL reallocate(soft_basis%sphi, 1, maxco, 1, nsgf)
257 CALL reallocate(soft_basis%scon, 1, maxco, 1, nsgf)
258 CALL reallocate(soft_basis%lx, 1, ncgf)
259 CALL reallocate(soft_basis%ly, 1, ncgf)
260 CALL reallocate(soft_basis%lz, 1, ncgf)
261 CALL reallocate(soft_basis%m, 1, nsgf)
262 CALL reallocate(soft_basis%norm_cgf, 1, ncgf)
263 ALLOCATE (soft_basis%cgf_symbol(ncgf))
264 ALLOCATE (soft_basis%sgf_symbol(nsgf))
265
266 ncgf = 0
267 nsgf = 0
268
269 DO iset = 1, nset_s
270 DO ishell = 1, nshell(iset)
271 lshell = soft_basis%l(ishell, iset)
272 DO ico = ncoset(lshell - 1) + 1, ncoset(lshell)
273 ncgf = ncgf + 1
274 soft_basis%lx(ncgf) = indco(1, ico)
275 soft_basis%ly(ncgf) = indco(2, ico)
276 soft_basis%lz(ncgf) = indco(3, ico)
277 soft_basis%cgf_symbol(ncgf) = &
278 cgf_symbol(n(ishell, iset), (/soft_basis%lx(ncgf), &
279 soft_basis%ly(ncgf), &
280 soft_basis%lz(ncgf)/))
281 END DO
282 DO m = -lshell, lshell
283 nsgf = nsgf + 1
284 soft_basis%m(nsgf) = m
285 soft_basis%sgf_symbol(nsgf) = &
286 sgf_symbol(n(ishell, iset), lshell, m)
287 END DO
288 END DO
289 END DO
290
291 ! *** Normalization factor of the contracted Gaussians ***
292 soft_basis%norm_type = orb_basis%norm_type
293 soft_basis%norm_cgf = orb_basis%norm_cgf
294 ! *** Initialize the transformation matrices ***
295 CALL init_cphi_and_sphi(soft_basis)
296 END IF
297
298 DEALLOCATE (gcc, l, lmax, lmin, n, npgf, nshell, zet, iset_s2h)
299 END IF
300
301 IF (.NOT. paw_atom) THEN
302 CALL deallocate_gto_basis_set(soft_basis)
303 CALL copy_gto_basis_set(orb_basis, soft_basis)
304 CALL get_gto_basis_set(gto_basis_set=orb_basis, name=bsname)
305 soft_basis%name = trim(bsname)//"_soft"
306 END IF
307
308 END SUBROUTINE create_soft_basis
309
310END MODULE soft_basis_set
memory_utilities::reallocate
Definition memory_utilities.F:27
ao_util
All kind of helpful little routines.
Definition ao_util.F:14
ao_util::exp_radius
real(kind=dp) function, public exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow)
The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**...
Definition ao_util.F:96
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:624
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:169
basis_set_types::copy_gto_basis_set
subroutine, public copy_gto_basis_set(basis_set_in, basis_set_out)
...
Definition basis_set_types.F:213
basis_set_types::init_cphi_and_sphi
subroutine, public init_cphi_and_sphi(gto_basis_set)
...
Definition basis_set_types.F:796
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::indco
integer, dimension(:, :), allocatable, public indco
Definition orbital_pointers.F:43
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_symbols
orbital_symbols
Definition orbital_symbols.F:14
orbital_symbols::cgf_symbol
character(len=12) function, public cgf_symbol(n, lxyz)
Build a Cartesian orbital symbol (orbital labels for printing).
Definition orbital_symbols.F:44
orbital_symbols::sgf_symbol
character(len=6) function, public sgf_symbol(n, l, m)
Build a spherical orbital symbol (orbital labels for printing).
Definition orbital_symbols.F:107
soft_basis_set
Definition soft_basis_set.F:13
soft_basis_set::create_soft_basis
subroutine, public create_soft_basis(orb_basis, soft_basis, eps_fit, rc, paw_atom, paw_type_forced, gpw_r3d_rs_type_forced)
create the soft basis from a GTO basis
Definition soft_basis_set.F:61
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72