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lri_optimize_ri_basis_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief sets the environment for optimization of exponents and contraction
10!> coefficients of the lri auxiliary
11!> lri : local resolution of the identity
12!> \par History
13!> created Dorothea Golze [12.2014]
14!> \authors Dorothea Golze
15! **************************************************************************************************
16MODULE lri_optimize_ri_basis_types
17
18 USE basis_set_types, ONLY: get_gto_basis_set,&
19 gto_basis_set_type
20 USE kinds, ONLY: dp
21 USE mathconstants, ONLY: pi
22#include "./base/base_uses.f90"
23
24 IMPLICIT NONE
25
26 PRIVATE
27
28 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'lri_optimize_ri_basis_types'
29 PUBLIC :: lri_opt_type
30 PUBLIC :: create_lri_opt, deallocate_lri_opt, get_original_gcc, &
31 orthonormalize_gcc
32
33! **************************************************************************************************
34
35 TYPE lri_gcc_p_type
36 ! gcc without normalization factor
37 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc_orig
38 END TYPE lri_gcc_p_type
39
40 TYPE lri_subset_type
41 ! amount of l quantum numbers per set
42 INTEGER :: nl
43 ! number of contraction per l quantum number for a given set
44 INTEGER, DIMENSION(:), POINTER :: ncont_l
45 END TYPE lri_subset_type
46
47 TYPE lri_opt_type
48 LOGICAL :: opt_exps
49 LOGICAL :: opt_coeffs
50 LOGICAL :: use_condition_number
51 LOGICAL :: use_geometric_seq
52 LOGICAL :: use_constraints
53 INTEGER :: nexp
54 INTEGER :: ncoeff
55 REAL(kind=dp) :: cond_weight
56 REAL(kind=dp) :: scale_exp
57 REAL(kind=dp) :: fermi_exp
58 REAL(kind=dp) :: rho_diff
59 ! array holding the variables that are optimized
60 REAL(kind=dp), DIMENSION(:), POINTER :: x
61 ! initial exponents
62 REAL(kind=dp), DIMENSION(:), POINTER :: zet_init
63 ! holds the original contraction coeff of the lri basis
64 TYPE(lri_gcc_p_type), DIMENSION(:), POINTER :: ri_gcc_orig
65 TYPE(lri_subset_type), DIMENSION(:), POINTER :: subset
66 END TYPE lri_opt_type
67
68! **************************************************************************************************
69
70CONTAINS
71
72! **************************************************************************************************
73!> \brief creates lri_opt
74!> \param lri_opt optimization environment
75! **************************************************************************************************
76 SUBROUTINE create_lri_opt(lri_opt)
77
78 TYPE(lri_opt_type), POINTER :: lri_opt
79
80 ALLOCATE (lri_opt)
81
82 NULLIFY (lri_opt%ri_gcc_orig)
83 NULLIFY (lri_opt%subset)
84 NULLIFY (lri_opt%x)
85 NULLIFY (lri_opt%zet_init)
86
87 lri_opt%opt_exps = .false.
88 lri_opt%opt_coeffs = .false.
89 lri_opt%use_condition_number = .false.
90 lri_opt%use_geometric_seq = .false.
91 lri_opt%use_constraints = .false.
92
93 lri_opt%nexp = 0
94 lri_opt%ncoeff = 0
95
96 END SUBROUTINE create_lri_opt
97
98! **************************************************************************************************
99!> \brief deallocates lri_opt
100!> \param lri_opt optimization environment
101! **************************************************************************************************
102 SUBROUTINE deallocate_lri_opt(lri_opt)
103
104 TYPE(lri_opt_type), POINTER :: lri_opt
105
106 INTEGER :: i
107
108 IF (ASSOCIATED(lri_opt)) THEN
109 IF (ASSOCIATED(lri_opt%subset)) THEN
110 DO i = 1, SIZE(lri_opt%subset)
111 DEALLOCATE (lri_opt%subset(i)%ncont_l)
112 END DO
113 DEALLOCATE (lri_opt%subset)
114 END IF
115 IF (ASSOCIATED(lri_opt%x)) THEN
116 DEALLOCATE (lri_opt%x)
117 END IF
118 IF (ASSOCIATED(lri_opt%zet_init)) THEN
119 DEALLOCATE (lri_opt%zet_init)
120 END IF
121 IF (ASSOCIATED(lri_opt%ri_gcc_orig)) THEN
122 DO i = 1, SIZE(lri_opt%ri_gcc_orig)
123 DEALLOCATE (lri_opt%ri_gcc_orig(i)%gcc_orig)
124 END DO
125 DEALLOCATE (lri_opt%ri_gcc_orig)
126 END IF
127 DEALLOCATE (lri_opt)
128 END IF
129 END SUBROUTINE deallocate_lri_opt
130
131! **************************************************************************************************
132!> \brief primitive Cartesian Gaussian functions are normalized. The normalization
133!> factor is included in the Gaussian contraction coefficients.
134!> Division by this factor to get the original gcc.
135!> \param gcc_orig original contraction coefficient
136!> \param gto_basis_set gaussian type basis set
137!> \param lri_opt optimization environment
138! **************************************************************************************************
139 SUBROUTINE get_original_gcc(gcc_orig, gto_basis_set, lri_opt)
140
141 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc_orig
142 TYPE(gto_basis_set_type), POINTER :: gto_basis_set
143 TYPE(lri_opt_type), POINTER :: lri_opt
144
145 INTEGER :: il, ipgf, iset, ishell, l, maxpgf, &
146 maxshell, nl, nset
147 INTEGER, DIMENSION(:), POINTER :: lmax, lmin, ncont_l
148 REAL(kind=dp) :: expzet, gcca, prefac, zeta
149
150 maxpgf = SIZE(gto_basis_set%gcc, 1)
151 maxshell = SIZE(gto_basis_set%gcc, 2)
152 nset = SIZE(gto_basis_set%gcc, 3)
153
154 ALLOCATE (gcc_orig(maxpgf, maxshell, nset))
155 gcc_orig = 0.0_dp
156
157 DO iset = 1, gto_basis_set%nset
158 DO ishell = 1, gto_basis_set%nshell(iset)
159 l = gto_basis_set%l(ishell, iset)
160 expzet = 0.25_dp*real(2*l + 3, dp)
161 prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp
162 DO ipgf = 1, gto_basis_set%npgf(iset)
163 gcca = gto_basis_set%gcc(ipgf, ishell, iset)
164 zeta = gto_basis_set%zet(ipgf, iset)
165 gcc_orig(ipgf, ishell, iset) = gcca/(prefac*zeta**expzet)
166 END DO
167 END DO
168 END DO
169
170 IF (lri_opt%opt_coeffs) THEN
171 ! **** get number of contractions per quantum number
172 CALL get_gto_basis_set(gto_basis_set=gto_basis_set, &
173 lmax=lmax, lmin=lmin)
174 ALLOCATE (lri_opt%subset(nset))
175 DO iset = 1, gto_basis_set%nset
176 nl = lmax(iset) - lmin(iset) + 1
177 lri_opt%subset(iset)%nl = nl
178 il = 1
179 ALLOCATE (lri_opt%subset(iset)%ncont_l(nl))
180 ncont_l => lri_opt%subset(iset)%ncont_l
181 ncont_l = 1
182 DO ishell = 2, gto_basis_set%nshell(iset)
183 l = gto_basis_set%l(ishell, iset)
184 IF (l == gto_basis_set%l(ishell - 1, iset)) THEN
185 ncont_l(il) = ncont_l(il) + 1
186 ELSE
187 il = il + 1
188 ncont_l(il) = 1
189 END IF
190 END DO
191 END DO
192 END IF
193
194 END SUBROUTINE get_original_gcc
195
196! **************************************************************************************************
197!> \brief orthonormalize contraction coefficients using Gram-Schmidt
198!> \param gcc contraction coefficient
199!> \param gto_basis_set gaussian type basis set
200!> \param lri_opt optimization environment
201! **************************************************************************************************
202 SUBROUTINE orthonormalize_gcc(gcc, gto_basis_set, lri_opt)
203
204 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc
205 TYPE(gto_basis_set_type), POINTER :: gto_basis_set
206 TYPE(lri_opt_type), POINTER :: lri_opt
207
208 INTEGER :: il, iset, ishell, ishell1, ishell2, &
209 istart, nset
210 INTEGER, DIMENSION(:), POINTER :: nshell
211 REAL(kind=dp) :: gs_scale
212
213 CALL get_gto_basis_set(gto_basis_set=gto_basis_set, nset=nset, nshell=nshell)
214
215 DO iset = 1, nset
216 istart = 1
217 DO il = 1, lri_opt%subset(iset)%nl
218 DO ishell1 = istart, istart + lri_opt%subset(iset)%ncont_l(il) - 2
219 DO ishell2 = ishell1 + 1, istart + lri_opt%subset(iset)%ncont_l(il) - 1
220 gs_scale = dot_product(gcc(:, ishell2, iset), gcc(:, ishell1, iset))/ &
221 dot_product(gcc(:, ishell1, iset), gcc(:, ishell1, iset))
222 gcc(:, ishell2, iset) = gcc(:, ishell2, iset) - &
223 gs_scale*gcc(:, ishell1, iset)
224 END DO
225 END DO
226 istart = istart + lri_opt%subset(iset)%ncont_l(il)
227 END DO
228
229 DO ishell = 1, gto_basis_set%nshell(iset)
230 gcc(:, ishell, iset) = gcc(:, ishell, iset)/ &
231 sqrt(dot_product(gcc(:, ishell, iset), gcc(:, ishell, iset)))
232 END DO
233 END DO
234
235 END SUBROUTINE orthonormalize_gcc
236
237END MODULE lri_optimize_ri_basis_types
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)
...
Definition basis_set_types.F:615
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
lri_optimize_ri_basis_types
sets the environment for optimization of exponents and contraction coefficients of the lri auxiliary ...
Definition lri_optimize_ri_basis_types.F:16
lri_optimize_ri_basis_types::orthonormalize_gcc
subroutine, public orthonormalize_gcc(gcc, gto_basis_set, lri_opt)
orthonormalize contraction coefficients using Gram-Schmidt
Definition lri_optimize_ri_basis_types.F:203
lri_optimize_ri_basis_types::create_lri_opt
subroutine, public create_lri_opt(lri_opt)
creates lri_opt
Definition lri_optimize_ri_basis_types.F:77
lri_optimize_ri_basis_types::deallocate_lri_opt
subroutine, public deallocate_lri_opt(lri_opt)
deallocates lri_opt
Definition lri_optimize_ri_basis_types.F:103
lri_optimize_ri_basis_types::get_original_gcc
subroutine, public get_original_gcc(gcc_orig, gto_basis_set, lri_opt)
primitive Cartesian Gaussian functions are normalized. The normalization factor is included in the Ga...
Definition lri_optimize_ri_basis_types.F:140
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
lri_optimize_ri_basis_types::lri_opt_type
Definition lri_optimize_ri_basis_types.F:47