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atom_types.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!> \brief Define the atom type and its sub types
10!> \author jgh
11!> \date 03.03.2008
12!> \version 1.0
13!>
14! **************************************************************************************************
15MODULE atom_types
16 USE atom_upf, ONLY: atom_read_upf,&
17 atom_release_upf,&
18 atom_upfpot_type
19 USE bessel_lib, ONLY: bessel0
20 USE bibliography, ONLY: limpanuparb2011,&
21 cite_reference
22 USE cp_linked_list_input, ONLY: cp_sll_val_next,&
23 cp_sll_val_type
24 USE cp_parser_methods, ONLY: parser_get_next_line,&
25 parser_get_object,&
26 parser_read_line,&
27 parser_search_string,&
28 parser_test_next_token
29 USE cp_parser_types, ONLY: cp_parser_type,&
30 parser_create,&
31 parser_release
32 USE input_constants, ONLY: &
33 barrier_conf, contracted_gto, do_analytic, do_gapw_log, do_nonrel_atom, do_numeric, &
34 do_potential_coulomb, do_potential_long, do_potential_mix_cl, do_potential_short, &
35 do_rks_atom, do_semi_analytic, ecp_pseudo, gaussian, geometrical_gto, gth_pseudo, no_conf, &
36 no_pseudo, numerical, poly_conf, sgp_pseudo, slater, upf_pseudo
37 USE input_section_types, ONLY: section_vals_get,&
38 section_vals_get_subs_vals,&
39 section_vals_list_get,&
40 section_vals_type,&
41 section_vals_val_get
42 USE input_val_types, ONLY: val_get,&
43 val_type
44 USE kinds, ONLY: default_string_length,&
45 dp
46 USE mathconstants, ONLY: dfac,&
47 fac,&
48 pi,&
49 rootpi
50 USE periodic_table, ONLY: get_ptable_info,&
51 ptable
52 USE qs_grid_atom, ONLY: allocate_grid_atom,&
53 create_grid_atom,&
54 deallocate_grid_atom,&
55 grid_atom_type
56 USE string_utilities, ONLY: remove_word,&
57 uppercase
58#include "./base/base_uses.f90"
59
60 IMPLICIT NONE
61
62 PRIVATE
63
64 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_types'
65
66 ! maximum l-quantum number considered in atomic code/basis
67 INTEGER, PARAMETER :: lmat = 5
68
69 INTEGER, PARAMETER :: gto_basis = 100, &
70 cgto_basis = 101, &
71 sto_basis = 102, &
72 num_basis = 103
73
74 INTEGER, PARAMETER :: nmax = 25
75
76!> \brief Provides all information about a basis set
77! **************************************************************************************************
78 TYPE atom_basis_type
79 INTEGER :: basis_type = gto_basis
80 INTEGER, DIMENSION(0:lmat) :: nbas = 0
81 INTEGER, DIMENSION(0:lmat) :: nprim = 0
82 REAL(kind=dp), DIMENSION(:, :), POINTER :: am => null() !GTO exponents
83 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: cm => null() !Contraction coeffs
84 REAL(kind=dp), DIMENSION(:, :), POINTER :: as => null() !STO exponents
85 INTEGER, DIMENSION(:, :), POINTER :: ns => null() !STO n-quantum numbers
86 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: bf => null() !num. bsf
87 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dbf => null() !derivatives (num)
88 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: ddbf => null() !2nd derivatives (num)
89 REAL(kind=dp) :: eps_eig = 0.0_dp
90 TYPE(grid_atom_type), POINTER :: grid => null()
91 LOGICAL :: geometrical = .false.
92 REAL(kind=dp) :: aval = 0.0_dp, cval = 0.0_dp
93 INTEGER, DIMENSION(0:lmat) :: start = 0
94 END TYPE atom_basis_type
95
96!> \brief Provides all information about a pseudopotential
97! **************************************************************************************************
98 TYPE atom_gthpot_type
99 CHARACTER(LEN=2) :: symbol = ""
100 CHARACTER(LEN=default_string_length) :: pname = ""
101 INTEGER, DIMENSION(0:lmat) :: econf = 0
102 REAL(dp) :: zion = 0.0_dp
103 REAL(dp) :: rc = 0.0_dp
104 INTEGER :: ncl = 0
105 REAL(dp), DIMENSION(5) :: cl = 0.0_dp
106 INTEGER, DIMENSION(0:lmat) :: nl = 0
107 REAL(dp), DIMENSION(0:lmat) :: rcnl = 0.0_dp
108 REAL(dp), DIMENSION(4, 4, 0:lmat) :: hnl = 0.0_dp
109 ! SOC
110 LOGICAL :: soc = .false.
111 REAL(dp), DIMENSION(4, 4, 0:lmat) :: knl = 0.0_dp
112 ! type extensions
113 ! NLCC
114 LOGICAL :: nlcc = .false.
115 INTEGER :: nexp_nlcc = 0
116 REAL(kind=dp), DIMENSION(10) :: alpha_nlcc = 0.0_dp
117 INTEGER, DIMENSION(10) :: nct_nlcc = 0
118 REAL(kind=dp), DIMENSION(4, 10) :: cval_nlcc = 0.0_dp
119 ! LSD potential
120 LOGICAL :: lsdpot = .false.
121 INTEGER :: nexp_lsd = 0
122 REAL(kind=dp), DIMENSION(10) :: alpha_lsd = 0.0_dp
123 INTEGER, DIMENSION(10) :: nct_lsd = 0
124 REAL(kind=dp), DIMENSION(4, 10) :: cval_lsd = 0.0_dp
125 ! extended local potential
126 LOGICAL :: lpotextended = .false.
127 INTEGER :: nexp_lpot = 0
128 REAL(kind=dp), DIMENSION(10) :: alpha_lpot = 0.0_dp
129 INTEGER, DIMENSION(10) :: nct_lpot = 0
130 REAL(kind=dp), DIMENSION(4, 10) :: cval_lpot = 0.0_dp
131 END TYPE atom_gthpot_type
132
133 TYPE atom_ecppot_type
134 CHARACTER(LEN=2) :: symbol = ""
135 CHARACTER(LEN=default_string_length) :: pname = ""
136 INTEGER, DIMENSION(0:lmat) :: econf = 0
137 REAL(dp) :: zion = 0.0_dp
138 INTEGER :: lmax = 0
139 INTEGER :: nloc = 0 ! # terms
140 INTEGER, DIMENSION(1:15) :: nrloc = 0 ! r**(n-2)
141 REAL(dp), DIMENSION(1:15) :: aloc = 0.0_dp ! coefficient
142 REAL(dp), DIMENSION(1:15) :: bloc = 0.0_dp ! exponent
143 INTEGER, DIMENSION(0:10) :: npot = 0 ! # terms
144 INTEGER, DIMENSION(1:15, 0:10) :: nrpot = 0 ! r**(n-2)
145 REAL(dp), DIMENSION(1:15, 0:10) :: apot = 0.0_dp ! coefficient
146 REAL(dp), DIMENSION(1:15, 0:10) :: bpot = 0.0_dp ! exponent
147 END TYPE atom_ecppot_type
148
149 TYPE atom_sgppot_type
150 CHARACTER(LEN=2) :: symbol = ""
151 CHARACTER(LEN=default_string_length) :: pname = ""
152 INTEGER, DIMENSION(0:lmat) :: econf = 0
153 REAL(dp) :: zion = 0.0_dp
154 INTEGER :: lmax = 0
155 LOGICAL :: has_nonlocal = .false.
156 INTEGER :: n_nonlocal = 0
157 LOGICAL, DIMENSION(0:5) :: is_nonlocal = .false.
158 REAL(kind=dp), DIMENSION(nmax) :: a_nonlocal = 0.0_dp
159 REAL(kind=dp), DIMENSION(nmax, 0:lmat) :: h_nonlocal = 0.0_dp
160 REAL(kind=dp), DIMENSION(nmax, nmax, 0:lmat) :: c_nonlocal = 0.0_dp
161 INTEGER :: n_local = 0
162 REAL(kind=dp) :: ac_local = 0.0_dp
163 REAL(kind=dp), DIMENSION(nmax) :: a_local = 0.0_dp
164 REAL(kind=dp), DIMENSION(nmax) :: c_local = 0.0_dp
165 LOGICAL :: has_nlcc = .false.
166 INTEGER :: n_nlcc = 0
167 REAL(kind=dp), DIMENSION(nmax) :: a_nlcc = 0.0_dp
168 REAL(kind=dp), DIMENSION(nmax) :: c_nlcc = 0.0_dp
169 END TYPE atom_sgppot_type
170
171 TYPE atom_potential_type
172 INTEGER :: ppot_type = 0
173 LOGICAL :: confinement = .false.
174 INTEGER :: conf_type = 0
175 REAL(dp) :: acon = 0.0_dp
176 REAL(dp) :: rcon = 0.0_dp
177 REAL(dp) :: scon = 0.0_dp
178 TYPE(atom_gthpot_type) :: gth_pot = atom_gthpot_type()
179 TYPE(atom_ecppot_type) :: ecp_pot = atom_ecppot_type()
180 TYPE(atom_upfpot_type) :: upf_pot = atom_upfpot_type()
181 TYPE(atom_sgppot_type) :: sgp_pot = atom_sgppot_type()
182 END TYPE atom_potential_type
183
184!> \brief Provides info about hartree-fock exchange (For now, we only support potentials that can be represented
185!> with Coulomb and longrange-coulomb potential)
186! **************************************************************************************************
187 TYPE atom_hfx_type
188 REAL(kind=dp) :: scale_coulomb = 0.0_dp
189 REAL(kind=dp) :: scale_longrange = 0.0_dp
190 REAL(kind=dp) :: omega = 0.0_dp
191 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: kernel
192 LOGICAL :: do_gh = .false.
193 INTEGER :: nr_gh = 0
194 END TYPE atom_hfx_type
195
196!> \brief Provides all information on states and occupation
197! **************************************************************************************************
198 TYPE atom_state
199 REAL(kind=dp), DIMENSION(0:lmat, 10) :: occ = 0.0_dp
200 REAL(kind=dp), DIMENSION(0:lmat, 10) :: core = 0.0_dp
201 REAL(kind=dp), DIMENSION(0:lmat, 10) :: occupation = 0.0_dp
202 INTEGER :: maxl_occ = 0
203 INTEGER, DIMENSION(0:lmat) :: maxn_occ = 0
204 INTEGER :: maxl_calc = 0
205 INTEGER, DIMENSION(0:lmat) :: maxn_calc = 0
206 INTEGER :: multiplicity = 0
207 REAL(kind=dp), DIMENSION(0:lmat, 10) :: occa = 0.0_dp, occb = 0.0_dp
208 END TYPE atom_state
209
210!> \brief Holds atomic integrals
211! **************************************************************************************************
212 TYPE eri
213 REAL(kind=dp), DIMENSION(:, :), POINTER :: int => null()
214 END TYPE eri
215
216 TYPE atom_integrals
217 INTEGER :: status = 0
218 INTEGER :: ppstat = 0
219 LOGICAL :: eri_coulomb = .false.
220 LOGICAL :: eri_exchange = .false.
221 LOGICAL :: all_nu = .false.
222 INTEGER, DIMENSION(0:lmat) :: n = 0, nne = 0
223 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: ovlp => null(), kin => null(), core => null(), clsd => null()
224 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: utrans => null(), uptrans => null()
225 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: hnl => null()
226 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: conf => null()
227 TYPE(eri), DIMENSION(100) :: ceri = eri()
228 TYPE(eri), DIMENSION(100) :: eeri = eri()
229 INTEGER :: dkhstat = 0
230 INTEGER :: zorastat = 0
231 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: tzora => null()
232 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: hdkh => null()
233 END TYPE atom_integrals
234
235!> \brief Holds atomic orbitals and energies
236! **************************************************************************************************
237 TYPE atom_orbitals
238 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: wfn => null(), wfna => null(), wfnb => null()
239 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: pmat => null(), pmata => null(), pmatb => null()
240 REAL(kind=dp), DIMENSION(:, :), POINTER :: ener => null(), enera => null(), enerb => null()
241 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: refene => null(), refchg => null(), refnod => null()
242 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: wrefene => null(), wrefchg => null(), wrefnod => null()
243 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: crefene => null(), crefchg => null(), crefnod => null()
244 REAL(kind=dp), DIMENSION(:, :), POINTER :: wpsir0 => null(), tpsir0 => null()
245 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: rcmax => null()
246 CHARACTER(LEN=2), DIMENSION(:, :, :), POINTER :: reftype => null()
247 END TYPE atom_orbitals
248
249!> \brief Operator matrices
250! **************************************************************************************************
251 TYPE opmat_type
252 INTEGER, DIMENSION(0:lmat) :: n = 0
253 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: op => null()
254 END TYPE opmat_type
255
256!> \brief Operator grids
257! **************************************************************************************************
258 TYPE opgrid_type
259 REAL(kind=dp), DIMENSION(:), POINTER :: op => null()
260 TYPE(grid_atom_type), POINTER :: grid => null()
261 END TYPE opgrid_type
262
263!> \brief All energies
264! **************************************************************************************************
265 TYPE atom_energy_type
266 REAL(kind=dp) :: etot = 0.0_dp
267 REAL(kind=dp) :: eband = 0.0_dp
268 REAL(kind=dp) :: ekin = 0.0_dp
269 REAL(kind=dp) :: epot = 0.0_dp
270 REAL(kind=dp) :: ecore = 0.0_dp
271 REAL(kind=dp) :: elsd = 0.0_dp
272 REAL(kind=dp) :: epseudo = 0.0_dp
273 REAL(kind=dp) :: eploc = 0.0_dp
274 REAL(kind=dp) :: epnl = 0.0_dp
275 REAL(kind=dp) :: exc = 0.0_dp
276 REAL(kind=dp) :: ecoulomb = 0.0_dp
277 REAL(kind=dp) :: eexchange = 0.0_dp
278 REAL(kind=dp) :: econfinement = 0.0_dp
279 END TYPE atom_energy_type
280
281!> \brief Information on optimization procedure
282! **************************************************************************************************
283 TYPE atom_optimization_type
284 REAL(kind=dp) :: damping = 0.0_dp
285 REAL(kind=dp) :: eps_scf = 0.0_dp
286 REAL(kind=dp) :: eps_diis = 0.0_dp
287 INTEGER :: max_iter = 0
288 INTEGER :: n_diis = 0
289 END TYPE atom_optimization_type
290
291!> \brief Provides all information about an atomic kind
292! **************************************************************************************************
293 TYPE atom_type
294 INTEGER :: z = 0
295 INTEGER :: zcore = 0
296 LOGICAL :: pp_calc = .false.
297! ZMP adding in type some variables
298 LOGICAL :: do_zmp = .false., doread = .false., read_vxc = .false., dm = .false.
299 CHARACTER(LEN=default_string_length) :: ext_file = "", ext_vxc_file = "", &
300 zmp_restart_file = ""
301!
302 INTEGER :: method_type = do_rks_atom
303 INTEGER :: relativistic = do_nonrel_atom
304 INTEGER :: coulomb_integral_type = do_analytic
305 INTEGER :: exchange_integral_type = do_analytic
306! ZMP
307 REAL(kind=dp) :: lambda = 0.0_dp
308 REAL(kind=dp) :: rho_diff_integral = 0.0_dp
309 REAL(kind=dp) :: weight = 0.0_dp, zmpgrid_tol = 0.0_dp, zmpvxcgrid_tol = 0.0_dp
310!
311 TYPE(atom_basis_type), POINTER :: basis => null()
312 TYPE(atom_potential_type), POINTER :: potential => null()
313 TYPE(atom_state), POINTER :: state => null()
314 TYPE(atom_integrals), POINTER :: integrals => null()
315 TYPE(atom_orbitals), POINTER :: orbitals => null()
316 TYPE(atom_energy_type) :: energy = atom_energy_type()
317 TYPE(atom_optimization_type) :: optimization = atom_optimization_type()
318 TYPE(section_vals_type), POINTER :: xc_section => null(), zmp_section => null()
319 TYPE(opmat_type), POINTER :: fmat => null()
320 TYPE(atom_hfx_type) :: hfx_pot = atom_hfx_type()
321 END TYPE atom_type
322! **************************************************************************************************
323 TYPE atom_p_type
324 TYPE(atom_type), POINTER :: atom => null()
325 END TYPE atom_p_type
326
327 PUBLIC :: lmat
328 PUBLIC :: atom_p_type, atom_type, atom_basis_type, atom_state, atom_integrals
329 PUBLIC :: atom_orbitals, eri, atom_potential_type, atom_hfx_type
330 PUBLIC :: atom_gthpot_type, atom_ecppot_type, atom_sgppot_type
331 PUBLIC :: atom_optimization_type
332 PUBLIC :: atom_compare_grids
333 PUBLIC :: create_atom_type, release_atom_type, set_atom
334 PUBLIC :: create_atom_orbs, release_atom_orbs
335 PUBLIC :: init_atom_basis, init_atom_basis_default_pp, atom_basis_gridrep, release_atom_basis
336 PUBLIC :: init_atom_potential, release_atom_potential
337 PUBLIC :: read_atom_opt_section, read_ecp_potential
338 PUBLIC :: clementi_geobas
339 PUBLIC :: gto_basis, cgto_basis, sto_basis, num_basis
340 PUBLIC :: opmat_type, create_opmat, release_opmat
341 PUBLIC :: opgrid_type, create_opgrid, release_opgrid
342 PUBLIC :: no_pseudo, gth_pseudo, sgp_pseudo, upf_pseudo, ecp_pseudo
343 PUBLIC :: setup_hf_section
344
345! **************************************************************************************************
346
347CONTAINS
348
349! **************************************************************************************************
350!> \brief Initialize the basis for the atomic code
351!> \param basis ...
352!> \param basis_section ...
353!> \param zval ...
354!> \param btyp ...
355!> \note Highly accurate relativistic universal Gaussian basis set: Dirac-Fock-Coulomb calculations
356!> for atomic systems up to nobelium
357!> J. Chem. Phys. 101, 6829 (1994); DOI:10.1063/1.468311
358!> G. L. Malli and A. B. F. Da Silva
359!> Department of Chemistry, Simon Fraser University, Burnaby, B.C., Canada
360!> Yasuyuki Ishikawa
361!> Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico
362!>
363!> A universal Gaussian basis set is developed that leads to relativistic Dirac-Fock SCF energies
364!> of comparable accuracy as that obtained by the accurate numerical finite-difference method
365!> (GRASP2 package) [J. Phys. B 25, 1 (1992)]. The Gaussian-type functions of our universal basis
366!> set satisfy the relativistic boundary conditions associated with the finite nuclear model for a
367!> finite speed of light and conform to the so-called kinetic balance at the nonrelativistic limit.
368!> We attribute the exceptionally high accuracy obtained in our calculations to the fact that the
369!> representation of the relativistic dynamics of an electron in a spherical ball finite nucleus
370!> near the origin in terms of our universal Gaussian basis set is as accurate as that provided by
371!> the numerical finite-difference method. Results of the Dirac-Fock-Coulomb energies for a number
372!> of atoms up to No (Z=102) and some negative ions are presented and compared with the recent
373!> results obtained with the numerical finite-difference method and geometrical Gaussian basis sets
374!> by Parpia, Mohanty, and Clementi [J. Phys. B 25, 1 (1992)]. The accuracy of our calculations is
375!> estimated to be within a few parts in 109 for all the atomic systems studied.
376! **************************************************************************************************
377 SUBROUTINE init_atom_basis(basis, basis_section, zval, btyp)
378 TYPE(atom_basis_type), INTENT(INOUT) :: basis
379 TYPE(section_vals_type), POINTER :: basis_section
380 INTEGER, INTENT(IN) :: zval
381 CHARACTER(LEN=2) :: btyp
382
383 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_atom_basis'
384 INTEGER, PARAMETER :: nua = 40, nup = 16
385 REAL(kind=dp), DIMENSION(nua), PARAMETER :: ugbs = (/0.007299_dp, 0.013705_dp, 0.025733_dp, &
386 0.048316_dp, 0.090718_dp, 0.170333_dp, 0.319819_dp, 0.600496_dp, 1.127497_dp, 2.117000_dp,&
387 3.974902_dp, 7.463317_dp, 14.013204_dp, 26.311339_dp, 49.402449_dp, 92.758561_dp, &
388 174.164456_dp, 327.013024_dp, 614.003114_dp, 1152.858743_dp, 2164.619772_dp, &
389 4064.312984_dp, 7631.197056_dp, 14328.416324_dp, 26903.186074_dp, 50513.706789_dp, &
390 94845.070265_dp, 178082.107320_dp, 334368.848683_dp, 627814.487663_dp, 1178791.123851_dp, &
391 2213310.684886_dp, 4155735.557141_dp, 7802853.046713_dp, 14650719.428954_dp, &
392 27508345.793637_dp, 51649961.080194_dp, 96978513.342764_dp, 182087882.613702_dp, &
393 341890134.751331_dp/)
394
395 CHARACTER(LEN=default_string_length) :: basis_fn, basis_name
396 INTEGER :: basistype, handle, i, j, k, l, ll, m, &
397 ngp, nl, nr, nu, quadtype
398 INTEGER, DIMENSION(0:lmat) :: starti
399 INTEGER, DIMENSION(:), POINTER :: nqm, num_gto, num_slater, sindex
400 REAL(kind=dp) :: al, amax, aval, cval, ear, pf, rk
401 REAL(kind=dp), DIMENSION(:), POINTER :: expo
402 TYPE(section_vals_type), POINTER :: gto_basis_section
403
404 CALL timeset(routinen, handle)
405
406 ! btyp = AE : standard all-electron basis
407 ! btyp = PP : standard pseudopotential basis
408 ! btyp = AA : high accuracy all-electron basis
409 ! btyp = AP : high accuracy pseudopotential basis
410
411 NULLIFY (basis%am, basis%cm, basis%as, basis%ns, basis%bf, basis%dbf, basis%ddbf)
412 ! get information on quadrature type and number of grid points
413 ! allocate and initialize the atomic grid
414 CALL allocate_grid_atom(basis%grid)
415 CALL section_vals_val_get(basis_section, "QUADRATURE", i_val=quadtype)
416 CALL section_vals_val_get(basis_section, "GRID_POINTS", i_val=ngp)
417 IF (ngp <= 0) &
418 cpabort("# point radial grid < 0")
419 CALL create_grid_atom(basis%grid, ngp, 1, 1, 0, quadtype)
420 basis%grid%nr = ngp
421 basis%geometrical = .false.
422 basis%aval = 0._dp
423 basis%cval = 0._dp
424 basis%start = 0
425
426 CALL section_vals_val_get(basis_section, "BASIS_TYPE", i_val=basistype)
427 CALL section_vals_val_get(basis_section, "EPS_EIGENVALUE", r_val=basis%eps_eig)
428 SELECT CASE (basistype)
429 CASE DEFAULT
430 cpabort("")
431 CASE (gaussian)
432 basis%basis_type = gto_basis
433 NULLIFY (num_gto)
434 CALL section_vals_val_get(basis_section, "NUM_GTO", i_vals=num_gto)
435 IF (num_gto(1) < 1) THEN
436 ! use default basis
437 IF (btyp == "AE") THEN
438 nu = nua
439 ELSEIF (btyp == "PP") THEN
440 nu = nup
441 ELSE
442 nu = nua
443 END IF
444 basis%nbas = nu
445 basis%nprim = nu
446 ALLOCATE (basis%am(nu, 0:lmat))
447 DO i = 0, lmat
448 basis%am(1:nu, i) = ugbs(1:nu)
449 END DO
450 ELSE
451 basis%nbas = 0
452 DO i = 1, SIZE(num_gto)
453 basis%nbas(i - 1) = num_gto(i)
454 END DO
455 basis%nprim = basis%nbas
456 m = maxval(basis%nbas)
457 ALLOCATE (basis%am(m, 0:lmat))
458 basis%am = 0._dp
459 DO l = 0, lmat
460 IF (basis%nbas(l) > 0) THEN
461 NULLIFY (expo)
462 SELECT CASE (l)
463 CASE DEFAULT
464 cpabort("Atom Basis")
465 CASE (0)
466 CALL section_vals_val_get(basis_section, "S_EXPONENTS", r_vals=expo)
467 CASE (1)
468 CALL section_vals_val_get(basis_section, "P_EXPONENTS", r_vals=expo)
469 CASE (2)
470 CALL section_vals_val_get(basis_section, "D_EXPONENTS", r_vals=expo)
471 CASE (3)
472 CALL section_vals_val_get(basis_section, "F_EXPONENTS", r_vals=expo)
473 END SELECT
474 cpassert(SIZE(expo) >= basis%nbas(l))
475 DO i = 1, basis%nbas(l)
476 basis%am(i, l) = expo(i)
477 END DO
478 END IF
479 END DO
480 END IF
481 ! initialize basis function on a radial grid
482 nr = basis%grid%nr
483 m = maxval(basis%nbas)
484 ALLOCATE (basis%bf(nr, m, 0:lmat))
485 ALLOCATE (basis%dbf(nr, m, 0:lmat))
486 ALLOCATE (basis%ddbf(nr, m, 0:lmat))
487 basis%bf = 0._dp
488 basis%dbf = 0._dp
489 basis%ddbf = 0._dp
490 DO l = 0, lmat
491 DO i = 1, basis%nbas(l)
492 al = basis%am(i, l)
493 DO k = 1, nr
494 rk = basis%grid%rad(k)
495 ear = exp(-al*basis%grid%rad(k)**2)
496 basis%bf(k, i, l) = rk**l*ear
497 basis%dbf(k, i, l) = (real(l, dp)*rk**(l - 1) - 2._dp*al*rk**(l + 1))*ear
498 basis%ddbf(k, i, l) = (real(l*(l - 1), dp)*rk**(l - 2) - &
499 2._dp*al*real(2*l + 1, dp)*rk**(l) + 4._dp*al*rk**(l + 2))*ear
500 END DO
501 END DO
502 END DO
503 CASE (geometrical_gto)
504 basis%basis_type = gto_basis
505 NULLIFY (num_gto)
506 CALL section_vals_val_get(basis_section, "NUM_GTO", i_vals=num_gto)
507 IF (num_gto(1) < 1) THEN
508 IF (btyp == "AE") THEN
509 ! use the Clementi extra large basis
510 CALL clementi_geobas(zval, cval, aval, basis%nbas, starti)
511 ELSEIF (btyp == "PP") THEN
512 ! use the Clementi extra large basis
513 CALL clementi_geobas(zval, cval, aval, basis%nbas, starti)
514 ELSEIF (btyp == "AA") THEN
515 CALL clementi_geobas(zval, cval, aval, basis%nbas, starti)
516 amax = cval**(basis%nbas(0) - 1)
517 basis%nbas(0) = nint((log(amax)/log(1.6_dp)))
518 cval = 1.6_dp
519 starti = 0
520 basis%nbas(1) = basis%nbas(0) - 4
521 basis%nbas(2) = basis%nbas(0) - 8
522 basis%nbas(3) = basis%nbas(0) - 12
523 IF (lmat > 3) basis%nbas(4:lmat) = 0
524 ELSEIF (btyp == "AP") THEN
525 CALL clementi_geobas(zval, cval, aval, basis%nbas, starti)
526 amax = 500._dp/aval
527 basis%nbas = nint((log(amax)/log(1.6_dp)))
528 cval = 1.6_dp
529 starti = 0
530 ELSE
531 ! use the Clementi extra large basis
532 CALL clementi_geobas(zval, cval, aval, basis%nbas, starti)
533 END IF
534 basis%nprim = basis%nbas
535 ELSE
536 basis%nbas = 0
537 DO i = 1, SIZE(num_gto)
538 basis%nbas(i - 1) = num_gto(i)
539 END DO
540 basis%nprim = basis%nbas
541 NULLIFY (sindex)
542 CALL section_vals_val_get(basis_section, "START_INDEX", i_vals=sindex)
543 starti = 0
544 DO i = 1, SIZE(sindex)
545 starti(i - 1) = sindex(i)
546 cpassert(sindex(i) >= 0)
547 END DO
548 CALL section_vals_val_get(basis_section, "GEOMETRICAL_FACTOR", r_val=cval)
549 CALL section_vals_val_get(basis_section, "GEO_START_VALUE", r_val=aval)
550 END IF
551 m = maxval(basis%nbas)
552 ALLOCATE (basis%am(m, 0:lmat))
553 basis%am = 0._dp
554 DO l = 0, lmat
555 DO i = 1, basis%nbas(l)
556 ll = i - 1 + starti(l)
557 basis%am(i, l) = aval*cval**(ll)
558 END DO
559 END DO
560
561 basis%geometrical = .true.
562 basis%aval = aval
563 basis%cval = cval
564 basis%start = starti
565
566 ! initialize basis function on a radial grid
567 nr = basis%grid%nr
568 m = maxval(basis%nbas)
569 ALLOCATE (basis%bf(nr, m, 0:lmat))
570 ALLOCATE (basis%dbf(nr, m, 0:lmat))
571 ALLOCATE (basis%ddbf(nr, m, 0:lmat))
572 basis%bf = 0._dp
573 basis%dbf = 0._dp
574 basis%ddbf = 0._dp
575 DO l = 0, lmat
576 DO i = 1, basis%nbas(l)
577 al = basis%am(i, l)
578 DO k = 1, nr
579 rk = basis%grid%rad(k)
580 ear = exp(-al*basis%grid%rad(k)**2)
581 basis%bf(k, i, l) = rk**l*ear
582 basis%dbf(k, i, l) = (real(l, dp)*rk**(l - 1) - 2._dp*al*rk**(l + 1))*ear
583 basis%ddbf(k, i, l) = (real(l*(l - 1), dp)*rk**(l - 2) - &
584 2._dp*al*real(2*l + 1, dp)*rk**(l) + 4._dp*al*rk**(l + 2))*ear
585 END DO
586 END DO
587 END DO
588 CASE (contracted_gto)
589 basis%basis_type = cgto_basis
590 CALL section_vals_val_get(basis_section, "BASIS_SET_FILE_NAME", c_val=basis_fn)
591 CALL section_vals_val_get(basis_section, "BASIS_SET", c_val=basis_name)
592 gto_basis_section => section_vals_get_subs_vals(basis_section, "BASIS")
593 CALL read_basis_set(ptable(zval)%symbol, basis, basis_name, basis_fn, &
594 gto_basis_section)
595
596 ! initialize basis function on a radial grid
597 nr = basis%grid%nr
598 m = maxval(basis%nbas)
599 ALLOCATE (basis%bf(nr, m, 0:lmat))
600 ALLOCATE (basis%dbf(nr, m, 0:lmat))
601 ALLOCATE (basis%ddbf(nr, m, 0:lmat))
602 basis%bf = 0._dp
603 basis%dbf = 0._dp
604 basis%ddbf = 0._dp
605 DO l = 0, lmat
606 DO i = 1, basis%nprim(l)
607 al = basis%am(i, l)
608 DO k = 1, nr
609 rk = basis%grid%rad(k)
610 ear = exp(-al*basis%grid%rad(k)**2)
611 DO j = 1, basis%nbas(l)
612 basis%bf(k, j, l) = basis%bf(k, j, l) + rk**l*ear*basis%cm(i, j, l)
613 basis%dbf(k, j, l) = basis%dbf(k, j, l) &
614 + (real(l, dp)*rk**(l - 1) - 2._dp*al*rk**(l + 1))*ear*basis%cm(i, j, l)
615 basis%ddbf(k, j, l) = basis%ddbf(k, j, l) + &
616 (real(l*(l - 1), dp)*rk**(l - 2) - 2._dp*al*real(2*l + 1, dp)*rk**(l) + 4._dp*al*rk**(l + 2))* &
617 ear*basis%cm(i, j, l)
618 END DO
619 END DO
620 END DO
621 END DO
622 CASE (slater)
623 basis%basis_type = sto_basis
624 NULLIFY (num_slater)
625 CALL section_vals_val_get(basis_section, "NUM_SLATER", i_vals=num_slater)
626 IF (num_slater(1) < 1) THEN
627 cpabort("")
628 ELSE
629 basis%nbas = 0
630 DO i = 1, SIZE(num_slater)
631 basis%nbas(i - 1) = num_slater(i)
632 END DO
633 basis%nprim = basis%nbas
634 m = maxval(basis%nbas)
635 ALLOCATE (basis%as(m, 0:lmat), basis%ns(m, 0:lmat))
636 basis%as = 0._dp
637 basis%ns = 0
638 DO l = 0, lmat
639 IF (basis%nbas(l) > 0) THEN
640 NULLIFY (expo)
641 SELECT CASE (l)
642 CASE DEFAULT
643 cpabort("Atom Basis")
644 CASE (0)
645 CALL section_vals_val_get(basis_section, "S_EXPONENTS", r_vals=expo)
646 CASE (1)
647 CALL section_vals_val_get(basis_section, "P_EXPONENTS", r_vals=expo)
648 CASE (2)
649 CALL section_vals_val_get(basis_section, "D_EXPONENTS", r_vals=expo)
650 CASE (3)
651 CALL section_vals_val_get(basis_section, "F_EXPONENTS", r_vals=expo)
652 END SELECT
653 cpassert(SIZE(expo) >= basis%nbas(l))
654 DO i = 1, basis%nbas(l)
655 basis%as(i, l) = expo(i)
656 END DO
657 NULLIFY (nqm)
658 SELECT CASE (l)
659 CASE DEFAULT
660 cpabort("Atom Basis")
661 CASE (0)
662 CALL section_vals_val_get(basis_section, "S_QUANTUM_NUMBERS", i_vals=nqm)
663 CASE (1)
664 CALL section_vals_val_get(basis_section, "P_QUANTUM_NUMBERS", i_vals=nqm)
665 CASE (2)
666 CALL section_vals_val_get(basis_section, "D_QUANTUM_NUMBERS", i_vals=nqm)
667 CASE (3)
668 CALL section_vals_val_get(basis_section, "F_QUANTUM_NUMBERS", i_vals=nqm)
669 END SELECT
670 cpassert(SIZE(nqm) >= basis%nbas(l))
671 DO i = 1, basis%nbas(l)
672 basis%ns(i, l) = nqm(i)
673 END DO
674 END IF
675 END DO
676 END IF
677 ! initialize basis function on a radial grid
678 nr = basis%grid%nr
679 m = maxval(basis%nbas)
680 ALLOCATE (basis%bf(nr, m, 0:lmat))
681 ALLOCATE (basis%dbf(nr, m, 0:lmat))
682 ALLOCATE (basis%ddbf(nr, m, 0:lmat))
683 basis%bf = 0._dp
684 basis%dbf = 0._dp
685 basis%ddbf = 0._dp
686 DO l = 0, lmat
687 DO i = 1, basis%nbas(l)
688 al = basis%as(i, l)
689 nl = basis%ns(i, l)
690 pf = (2._dp*al)**nl*sqrt(2._dp*al/fac(2*nl))
691 DO k = 1, nr
692 rk = basis%grid%rad(k)
693 ear = rk**(nl - 1)*exp(-al*rk)
694 basis%bf(k, i, l) = pf*ear
695 basis%dbf(k, i, l) = pf*(real(nl - 1, dp)/rk - al)*ear
696 basis%ddbf(k, i, l) = pf*(real((nl - 2)*(nl - 1), dp)/rk/rk &
697 - al*real(2*(nl - 1), dp)/rk + al*al)*ear
698 END DO
699 END DO
700 END DO
701 CASE (numerical)
702 basis%basis_type = num_basis
703 cpabort("")
704 END SELECT
705
706 CALL timestop(handle)
707
708 END SUBROUTINE init_atom_basis
709
710! **************************************************************************************************
711!> \brief ...
712!> \param basis ...
713! **************************************************************************************************
714 SUBROUTINE init_atom_basis_default_pp(basis)
715 TYPE(atom_basis_type), INTENT(INOUT) :: basis
716
717 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_atom_basis_default_pp'
718 INTEGER, PARAMETER :: nua = 40, nup = 20
719 REAL(kind=dp), DIMENSION(nua), PARAMETER :: ugbs = (/0.007299_dp, 0.013705_dp, 0.025733_dp, &
720 0.048316_dp, 0.090718_dp, 0.170333_dp, 0.319819_dp, 0.600496_dp, 1.127497_dp, 2.117000_dp,&
721 3.974902_dp, 7.463317_dp, 14.013204_dp, 26.311339_dp, 49.402449_dp, 92.758561_dp, &
722 174.164456_dp, 327.013024_dp, 614.003114_dp, 1152.858743_dp, 2164.619772_dp, &
723 4064.312984_dp, 7631.197056_dp, 14328.416324_dp, 26903.186074_dp, 50513.706789_dp, &
724 94845.070265_dp, 178082.107320_dp, 334368.848683_dp, 627814.487663_dp, 1178791.123851_dp, &
725 2213310.684886_dp, 4155735.557141_dp, 7802853.046713_dp, 14650719.428954_dp, &
726 27508345.793637_dp, 51649961.080194_dp, 96978513.342764_dp, 182087882.613702_dp, &
727 341890134.751331_dp/)
728
729 INTEGER :: handle, i, k, l, m, ngp, nr, nu, quadtype
730 REAL(kind=dp) :: al, ear, rk
731
732 CALL timeset(routinen, handle)
733
734 NULLIFY (basis%am, basis%cm, basis%as, basis%ns, basis%bf, basis%dbf, basis%ddbf)
735
736 ! Allocate and initialize the atomic grid
737 NULLIFY (basis%grid)
738 CALL allocate_grid_atom(basis%grid)
739 quadtype = do_gapw_log
740 ngp = 500
741 CALL create_grid_atom(basis%grid, ngp, 1, 1, 0, quadtype)
742 basis%grid%nr = ngp
743 basis%geometrical = .false.
744 basis%aval = 0._dp
745 basis%cval = 0._dp
746 basis%start = 0
747 basis%eps_eig = 1.e-12_dp
748
749 basis%basis_type = gto_basis
750 nu = nup
751 basis%nbas = nu
752 basis%nprim = nu
753 ALLOCATE (basis%am(nu, 0:lmat))
754 DO i = 0, lmat
755 basis%am(1:nu, i) = ugbs(1:nu)
756 END DO
757 ! initialize basis function on a radial grid
758 nr = basis%grid%nr
759 m = maxval(basis%nbas)
760 ALLOCATE (basis%bf(nr, m, 0:lmat))
761 ALLOCATE (basis%dbf(nr, m, 0:lmat))
762 ALLOCATE (basis%ddbf(nr, m, 0:lmat))
763 basis%bf = 0._dp
764 basis%dbf = 0._dp
765 basis%ddbf = 0._dp
766 DO l = 0, lmat
767 DO i = 1, basis%nbas(l)
768 al = basis%am(i, l)
769 DO k = 1, nr
770 rk = basis%grid%rad(k)
771 ear = exp(-al*basis%grid%rad(k)**2)
772 basis%bf(k, i, l) = rk**l*ear
773 basis%dbf(k, i, l) = (real(l, dp)*rk**(l - 1) - 2._dp*al*rk**(l + 1))*ear
774 basis%ddbf(k, i, l) = (real(l*(l - 1), dp)*rk**(l - 2) - &
775 2._dp*al*real(2*l + 1, dp)*rk**(l) + 4._dp*al*rk**(l + 2))*ear
776 END DO
777 END DO
778 END DO
779
780 CALL timestop(handle)
781
782 END SUBROUTINE init_atom_basis_default_pp
783
784! **************************************************************************************************
785!> \brief ...
786!> \param basis ...
787!> \param gbasis ...
788!> \param r ...
789!> \param rab ...
790! **************************************************************************************************
791 SUBROUTINE atom_basis_gridrep(basis, gbasis, r, rab)
792 TYPE(atom_basis_type), INTENT(IN) :: basis
793 TYPE(atom_basis_type), INTENT(INOUT) :: gbasis
794 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: r, rab
795
796 INTEGER :: i, j, k, l, m, n1, n2, n3, ngp, nl, nr, &
797 quadtype
798 REAL(kind=dp) :: al, ear, pf, rk
799
800 NULLIFY (gbasis%am, gbasis%cm, gbasis%as, gbasis%ns, gbasis%bf, gbasis%dbf, gbasis%ddbf)
801
802 ! copy basis info
803 gbasis%basis_type = basis%basis_type
804 gbasis%nbas(0:lmat) = basis%nbas(0:lmat)
805 gbasis%nprim(0:lmat) = basis%nprim(0:lmat)
806 IF (ASSOCIATED(basis%am)) THEN
807 n1 = SIZE(basis%am, 1)
808 n2 = SIZE(basis%am, 2)
809 ALLOCATE (gbasis%am(n1, 0:n2 - 1))
810 gbasis%am = basis%am
811 END IF
812 IF (ASSOCIATED(basis%cm)) THEN
813 n1 = SIZE(basis%cm, 1)
814 n2 = SIZE(basis%cm, 2)
815 n3 = SIZE(basis%cm, 3)
816 ALLOCATE (gbasis%cm(n1, n2, 0:n3 - 1))
817 gbasis%cm = basis%cm
818 END IF
819 IF (ASSOCIATED(basis%as)) THEN
820 n1 = SIZE(basis%as, 1)
821 n2 = SIZE(basis%as, 2)
822 ALLOCATE (gbasis%as(n1, 0:n2 - 1))
823 gbasis%as = basis%as
824 END IF
825 IF (ASSOCIATED(basis%ns)) THEN
826 n1 = SIZE(basis%ns, 1)
827 n2 = SIZE(basis%ns, 2)
828 ALLOCATE (gbasis%ns(n1, 0:n2 - 1))
829 gbasis%ns = basis%ns
830 END IF
831 gbasis%eps_eig = basis%eps_eig
832 gbasis%geometrical = basis%geometrical
833 gbasis%aval = basis%aval
834 gbasis%cval = basis%cval
835 gbasis%start(0:lmat) = basis%start(0:lmat)
836
837 ! get information on quadrature type and number of grid points
838 ! allocate and initialize the atomic grid
839 NULLIFY (gbasis%grid)
840 CALL allocate_grid_atom(gbasis%grid)
841 ngp = SIZE(r)
842 quadtype = do_gapw_log
843 IF (ngp <= 0) &
844 cpabort("# point radial grid < 0")
845 CALL create_grid_atom(gbasis%grid, ngp, 1, 1, 0, quadtype)
846 gbasis%grid%nr = ngp
847 gbasis%grid%rad(:) = r(:)
848 gbasis%grid%rad2(:) = r(:)*r(:)
849 gbasis%grid%wr(:) = rab(:)*gbasis%grid%rad2(:)
850
851 ! initialize basis function on a radial grid
852 nr = gbasis%grid%nr
853 m = maxval(gbasis%nbas)
854 ALLOCATE (gbasis%bf(nr, m, 0:lmat))
855 ALLOCATE (gbasis%dbf(nr, m, 0:lmat))
856 ALLOCATE (gbasis%ddbf(nr, m, 0:lmat))
857 gbasis%bf = 0._dp
858 gbasis%dbf = 0._dp
859 gbasis%ddbf = 0._dp
860
861 SELECT CASE (gbasis%basis_type)
862 CASE DEFAULT
863 cpabort("")
864 CASE (gto_basis)
865 DO l = 0, lmat
866 DO i = 1, gbasis%nbas(l)
867 al = gbasis%am(i, l)
868 DO k = 1, nr
869 rk = gbasis%grid%rad(k)
870 ear = exp(-al*gbasis%grid%rad(k)**2)
871 gbasis%bf(k, i, l) = rk**l*ear
872 gbasis%dbf(k, i, l) = (real(l, dp)*rk**(l - 1) - 2._dp*al*rk**(l + 1))*ear
873 gbasis%ddbf(k, i, l) = (real(l*(l - 1), dp)*rk**(l - 2) - &
874 2._dp*al*real(2*l + 1, dp)*rk**(l) + 4._dp*al*rk**(l + 2))*ear
875 END DO
876 END DO
877 END DO
878 CASE (cgto_basis)
879 DO l = 0, lmat
880 DO i = 1, gbasis%nprim(l)
881 al = gbasis%am(i, l)
882 DO k = 1, nr
883 rk = gbasis%grid%rad(k)
884 ear = exp(-al*gbasis%grid%rad(k)**2)
885 DO j = 1, gbasis%nbas(l)
886 gbasis%bf(k, j, l) = gbasis%bf(k, j, l) + rk**l*ear*gbasis%cm(i, j, l)
887 gbasis%dbf(k, j, l) = gbasis%dbf(k, j, l) &
888 + (real(l, dp)*rk**(l - 1) - 2._dp*al*rk**(l + 1))*ear*gbasis%cm(i, j, l)
889 gbasis%ddbf(k, j, l) = gbasis%ddbf(k, j, l) + &
890 (real(l*(l - 1), dp)*rk**(l - 2) - 2._dp*al*real(2*l + 1, dp)*rk**(l) + 4._dp*al*rk**(l + 2))* &
891 ear*gbasis%cm(i, j, l)
892 END DO
893 END DO
894 END DO
895 END DO
896 CASE (sto_basis)
897 DO l = 0, lmat
898 DO i = 1, gbasis%nbas(l)
899 al = gbasis%as(i, l)
900 nl = gbasis%ns(i, l)
901 pf = (2._dp*al)**nl*sqrt(2._dp*al/fac(2*nl))
902 DO k = 1, nr
903 rk = gbasis%grid%rad(k)
904 ear = rk**(nl - 1)*exp(-al*rk)
905 gbasis%bf(k, i, l) = pf*ear
906 gbasis%dbf(k, i, l) = pf*(real(nl - 1, dp)/rk - al)*ear
907 gbasis%ddbf(k, i, l) = pf*(real((nl - 2)*(nl - 1), dp)/rk/rk &
908 - al*real(2*(nl - 1), dp)/rk + al*al)*ear
909 END DO
910 END DO
911 END DO
912 CASE (num_basis)
913 gbasis%basis_type = num_basis
914 cpabort("")
915 END SELECT
916
917 END SUBROUTINE atom_basis_gridrep
918
919! **************************************************************************************************
920!> \brief ...
921!> \param basis ...
922! **************************************************************************************************
923 SUBROUTINE release_atom_basis(basis)
924 TYPE(atom_basis_type), INTENT(INOUT) :: basis
925
926 IF (ASSOCIATED(basis%am)) THEN
927 DEALLOCATE (basis%am)
928 END IF
929 IF (ASSOCIATED(basis%cm)) THEN
930 DEALLOCATE (basis%cm)
931 END IF
932 IF (ASSOCIATED(basis%as)) THEN
933 DEALLOCATE (basis%as)
934 END IF
935 IF (ASSOCIATED(basis%ns)) THEN
936 DEALLOCATE (basis%ns)
937 END IF
938 IF (ASSOCIATED(basis%bf)) THEN
939 DEALLOCATE (basis%bf)
940 END IF
941 IF (ASSOCIATED(basis%dbf)) THEN
942 DEALLOCATE (basis%dbf)
943 END IF
944 IF (ASSOCIATED(basis%ddbf)) THEN
945 DEALLOCATE (basis%ddbf)
946 END IF
947
948 CALL deallocate_grid_atom(basis%grid)
949
950 END SUBROUTINE release_atom_basis
951! **************************************************************************************************
952
953! **************************************************************************************************
954!> \brief ...
955!> \param atom ...
956! **************************************************************************************************
957 SUBROUTINE create_atom_type(atom)
958 TYPE(atom_type), POINTER :: atom
959
960 cpassert(.NOT. ASSOCIATED(atom))
961
962 ALLOCATE (atom)
963
964 NULLIFY (atom%zmp_section)
965 NULLIFY (atom%xc_section)
966 NULLIFY (atom%fmat)
967 atom%do_zmp = .false.
968 atom%doread = .false.
969 atom%read_vxc = .false.
970 atom%dm = .false.
971 atom%hfx_pot%scale_coulomb = 0.0_dp
972 atom%hfx_pot%scale_longrange = 0.0_dp
973 atom%hfx_pot%omega = 0.0_dp
974
975 END SUBROUTINE create_atom_type
976
977! **************************************************************************************************
978!> \brief ...
979!> \param atom ...
980! **************************************************************************************************
981 SUBROUTINE release_atom_type(atom)
982 TYPE(atom_type), POINTER :: atom
983
984 cpassert(ASSOCIATED(atom))
985
986 NULLIFY (atom%basis)
987 NULLIFY (atom%integrals)
988 IF (ASSOCIATED(atom%state)) THEN
989 DEALLOCATE (atom%state)
990 END IF
991 IF (ASSOCIATED(atom%orbitals)) THEN
992 CALL release_atom_orbs(atom%orbitals)
993 END IF
994
995 IF (ASSOCIATED(atom%fmat)) CALL release_opmat(atom%fmat)
996
997 DEALLOCATE (atom)
998
999 END SUBROUTINE release_atom_type
1000
1001! ZMP adding input variables in subroutine do_zmp,doread,read_vxc,method_type
1002! **************************************************************************************************
1003!> \brief ...
1004!> \param atom ...
1005!> \param basis ...
1006!> \param state ...
1007!> \param integrals ...
1008!> \param orbitals ...
1009!> \param potential ...
1010!> \param zcore ...
1011!> \param pp_calc ...
1012!> \param do_zmp ...
1013!> \param doread ...
1014!> \param read_vxc ...
1015!> \param method_type ...
1016!> \param relativistic ...
1017!> \param coulomb_integral_type ...
1018!> \param exchange_integral_type ...
1019!> \param fmat ...
1020! **************************************************************************************************
1021 SUBROUTINE set_atom(atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, do_zmp, doread, &
1022 read_vxc, method_type, relativistic, coulomb_integral_type, exchange_integral_type, fmat)
1023 TYPE(atom_type), POINTER :: atom
1024 TYPE(atom_basis_type), OPTIONAL, POINTER :: basis
1025 TYPE(atom_state), OPTIONAL, POINTER :: state
1026 TYPE(atom_integrals), OPTIONAL, POINTER :: integrals
1027 TYPE(atom_orbitals), OPTIONAL, POINTER :: orbitals
1028 TYPE(atom_potential_type), OPTIONAL, POINTER :: potential
1029 INTEGER, INTENT(IN), OPTIONAL :: zcore
1030 LOGICAL, INTENT(IN), OPTIONAL :: pp_calc, do_zmp, doread, read_vxc
1031 INTEGER, INTENT(IN), OPTIONAL :: method_type, relativistic, &
1032 coulomb_integral_type, &
1033 exchange_integral_type
1034 TYPE(opmat_type), OPTIONAL, POINTER :: fmat
1035
1036 cpassert(ASSOCIATED(atom))
1037
1038 IF (PRESENT(basis)) atom%basis => basis
1039 IF (PRESENT(state)) atom%state => state
1040 IF (PRESENT(integrals)) atom%integrals => integrals
1041 IF (PRESENT(orbitals)) atom%orbitals => orbitals
1042 IF (PRESENT(potential)) atom%potential => potential
1043 IF (PRESENT(zcore)) atom%zcore = zcore
1044 IF (PRESENT(pp_calc)) atom%pp_calc = pp_calc
1045! ZMP assigning variable values if present
1046 IF (PRESENT(do_zmp)) atom%do_zmp = do_zmp
1047 IF (PRESENT(doread)) atom%doread = doread
1048 IF (PRESENT(read_vxc)) atom%read_vxc = read_vxc
1049
1050 IF (PRESENT(method_type)) atom%method_type = method_type
1051 IF (PRESENT(relativistic)) atom%relativistic = relativistic
1052 IF (PRESENT(coulomb_integral_type)) atom%coulomb_integral_type = coulomb_integral_type
1053 IF (PRESENT(exchange_integral_type)) atom%exchange_integral_type = exchange_integral_type
1054
1055 IF (PRESENT(fmat)) THEN
1056 IF (ASSOCIATED(atom%fmat)) CALL release_opmat(atom%fmat)
1057 atom%fmat => fmat
1058 END IF
1059
1060 END SUBROUTINE set_atom
1061
1062! **************************************************************************************************
1063!> \brief ...
1064!> \param orbs ...
1065!> \param mbas ...
1066!> \param mo ...
1067! **************************************************************************************************
1068 SUBROUTINE create_atom_orbs(orbs, mbas, mo)
1069 TYPE(atom_orbitals), POINTER :: orbs
1070 INTEGER, INTENT(IN) :: mbas, mo
1071
1072 cpassert(.NOT. ASSOCIATED(orbs))
1073
1074 ALLOCATE (orbs)
1075
1076 ALLOCATE (orbs%wfn(mbas, mo, 0:lmat), orbs%wfna(mbas, mo, 0:lmat), orbs%wfnb(mbas, mo, 0:lmat))
1077 orbs%wfn = 0._dp
1078 orbs%wfna = 0._dp
1079 orbs%wfnb = 0._dp
1080
1081 ALLOCATE (orbs%pmat(mbas, mbas, 0:lmat), orbs%pmata(mbas, mbas, 0:lmat), orbs%pmatb(mbas, mbas, 0:lmat))
1082 orbs%pmat = 0._dp
1083 orbs%pmata = 0._dp
1084 orbs%pmatb = 0._dp
1085
1086 ALLOCATE (orbs%ener(mo, 0:lmat), orbs%enera(mo, 0:lmat), orbs%enerb(mo, 0:lmat))
1087 orbs%ener = 0._dp
1088 orbs%enera = 0._dp
1089 orbs%enerb = 0._dp
1090
1091 ALLOCATE (orbs%refene(mo, 0:lmat, 2), orbs%refchg(mo, 0:lmat, 2), orbs%refnod(mo, 0:lmat, 2))
1092 orbs%refene = 0._dp
1093 orbs%refchg = 0._dp
1094 orbs%refnod = 0._dp
1095 ALLOCATE (orbs%wrefene(mo, 0:lmat, 2), orbs%wrefchg(mo, 0:lmat, 2), orbs%wrefnod(mo, 0:lmat, 2))
1096 orbs%wrefene = 0._dp
1097 orbs%wrefchg = 0._dp
1098 orbs%wrefnod = 0._dp
1099 ALLOCATE (orbs%crefene(mo, 0:lmat, 2), orbs%crefchg(mo, 0:lmat, 2), orbs%crefnod(mo, 0:lmat, 2))
1100 orbs%crefene = 0._dp
1101 orbs%crefchg = 0._dp
1102 orbs%crefnod = 0._dp
1103 ALLOCATE (orbs%rcmax(mo, 0:lmat, 2))
1104 orbs%rcmax = 0._dp
1105 ALLOCATE (orbs%wpsir0(mo, 2), orbs%tpsir0(mo, 2))
1106 orbs%wpsir0 = 0._dp
1107 orbs%tpsir0 = 0._dp
1108 ALLOCATE (orbs%reftype(mo, 0:lmat, 2))
1109 orbs%reftype = "XX"
1110
1111 END SUBROUTINE create_atom_orbs
1112
1113! **************************************************************************************************
1114!> \brief ...
1115!> \param orbs ...
1116! **************************************************************************************************
1117 SUBROUTINE release_atom_orbs(orbs)
1118 TYPE(atom_orbitals), POINTER :: orbs
1119
1120 cpassert(ASSOCIATED(orbs))
1121
1122 IF (ASSOCIATED(orbs%wfn)) THEN
1123 DEALLOCATE (orbs%wfn, orbs%wfna, orbs%wfnb)
1124 END IF
1125 IF (ASSOCIATED(orbs%pmat)) THEN
1126 DEALLOCATE (orbs%pmat, orbs%pmata, orbs%pmatb)
1127 END IF
1128 IF (ASSOCIATED(orbs%ener)) THEN
1129 DEALLOCATE (orbs%ener, orbs%enera, orbs%enerb)
1130 END IF
1131 IF (ASSOCIATED(orbs%refene)) THEN
1132 DEALLOCATE (orbs%refene)
1133 END IF
1134 IF (ASSOCIATED(orbs%refchg)) THEN
1135 DEALLOCATE (orbs%refchg)
1136 END IF
1137 IF (ASSOCIATED(orbs%refnod)) THEN
1138 DEALLOCATE (orbs%refnod)
1139 END IF
1140 IF (ASSOCIATED(orbs%wrefene)) THEN
1141 DEALLOCATE (orbs%wrefene)
1142 END IF
1143 IF (ASSOCIATED(orbs%wrefchg)) THEN
1144 DEALLOCATE (orbs%wrefchg)
1145 END IF
1146 IF (ASSOCIATED(orbs%wrefnod)) THEN
1147 DEALLOCATE (orbs%wrefnod)
1148 END IF
1149 IF (ASSOCIATED(orbs%crefene)) THEN
1150 DEALLOCATE (orbs%crefene)
1151 END IF
1152 IF (ASSOCIATED(orbs%crefchg)) THEN
1153 DEALLOCATE (orbs%crefchg)
1154 END IF
1155 IF (ASSOCIATED(orbs%crefnod)) THEN
1156 DEALLOCATE (orbs%crefnod)
1157 END IF
1158 IF (ASSOCIATED(orbs%rcmax)) THEN
1159 DEALLOCATE (orbs%rcmax)
1160 END IF
1161 IF (ASSOCIATED(orbs%wpsir0)) THEN
1162 DEALLOCATE (orbs%wpsir0)
1163 END IF
1164 IF (ASSOCIATED(orbs%tpsir0)) THEN
1165 DEALLOCATE (orbs%tpsir0)
1166 END IF
1167 IF (ASSOCIATED(orbs%reftype)) THEN
1168 DEALLOCATE (orbs%reftype)
1169 END IF
1170
1171 DEALLOCATE (orbs)
1172
1173 END SUBROUTINE release_atom_orbs
1174
1175! **************************************************************************************************
1176!> \brief ...
1177!> \param hf_frac ...
1178!> \param do_hfx ...
1179!> \param atom ...
1180!> \param xc_section ...
1181!> \param extype ...
1182! **************************************************************************************************
1183 SUBROUTINE setup_hf_section(hf_frac, do_hfx, atom, xc_section, extype)
1184 REAL(kind=dp), INTENT(OUT) :: hf_frac
1185 LOGICAL, INTENT(OUT) :: do_hfx
1186 TYPE(atom_type), INTENT(IN), POINTER :: atom
1187 TYPE(section_vals_type), POINTER :: xc_section
1188 INTEGER, INTENT(IN) :: extype
1189
1190 INTEGER :: i, j, nr, nu, pot_type
1191 REAL(kind=dp) :: scale_coulomb, scale_longrange
1192 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: abscissa, weights
1193 TYPE(section_vals_type), POINTER :: hf_sub_section, hfx_sections
1194
1195 hf_frac = 0._dp
1196 IF (ASSOCIATED(atom%xc_section)) THEN
1197 xc_section => atom%xc_section
1198 hfx_sections => section_vals_get_subs_vals(xc_section, "HF")
1199 CALL section_vals_get(hfx_sections, explicit=do_hfx)
1200
1201 ! If nothing has been set explicitly, assume a Coulomb potential
1202 atom%hfx_pot%scale_longrange = 0.0_dp
1203 atom%hfx_pot%scale_coulomb = 1.0_dp
1204
1205 IF (do_hfx) THEN
1206 CALL section_vals_val_get(hfx_sections, "FRACTION", r_val=hf_frac)
1207
1208 ! Get potential info
1209 hf_sub_section => section_vals_get_subs_vals(hfx_sections, "INTERACTION_POTENTIAL", i_rep_section=1)
1210 CALL section_vals_val_get(hf_sub_section, "POTENTIAL_TYPE", i_val=pot_type)
1211 CALL section_vals_val_get(hf_sub_section, "OMEGA", r_val=atom%hfx_pot%omega)
1212 CALL section_vals_val_get(hf_sub_section, "SCALE_COULOMB", r_val=scale_coulomb)
1213 CALL section_vals_val_get(hf_sub_section, "SCALE_LONGRANGE", r_val=scale_longrange)
1214
1215 ! Setup atomic hfx potential
1216 SELECT CASE (pot_type)
1217 CASE DEFAULT
1218 cpwarn("Potential not implemented, use Coulomb instead!")
1219 CASE (do_potential_coulomb)
1220 atom%hfx_pot%scale_longrange = 0.0_dp
1221 atom%hfx_pot%scale_coulomb = scale_coulomb
1222 CASE (do_potential_long)
1223 atom%hfx_pot%scale_coulomb = 0.0_dp
1224 atom%hfx_pot%scale_longrange = scale_longrange
1225 CASE (do_potential_short)
1226 atom%hfx_pot%scale_coulomb = 1.0_dp
1227 atom%hfx_pot%scale_longrange = -1.0_dp
1228 CASE (do_potential_mix_cl)
1229 atom%hfx_pot%scale_coulomb = scale_coulomb
1230 atom%hfx_pot%scale_longrange = scale_longrange
1231 END SELECT
1232 END IF
1233
1234 ! Check whether extype is supported
1235 IF (atom%hfx_pot%scale_longrange /= 0.0_dp .AND. extype /= do_numeric .AND. extype /= do_semi_analytic) THEN
1236 cpabort("Only numerical and semi-analytic lrHF exchange available!")
1237 END IF
1238
1239 IF (atom%hfx_pot%scale_longrange /= 0.0_dp .AND. extype == do_numeric .AND. .NOT. ALLOCATED(atom%hfx_pot%kernel)) THEN
1240 CALL cite_reference(limpanuparb2011)
1241
1242 IF (atom%hfx_pot%do_gh) THEN
1243 ! Setup kernel for Ewald operator
1244 ! Because of the high computational costs of its calculation, we precalculate it here
1245 ! Use Gauss-Hermite grid instead of the external grid
1246 ALLOCATE (weights(atom%hfx_pot%nr_gh), abscissa(atom%hfx_pot%nr_gh))
1247 CALL get_gauss_hermite_weights(abscissa, weights, atom%hfx_pot%nr_gh)
1248
1249 nr = atom%basis%grid%nr
1250 ALLOCATE (atom%hfx_pot%kernel(nr, atom%hfx_pot%nr_gh, 0:atom%state%maxl_calc + atom%state%maxl_occ))
1251 atom%hfx_pot%kernel = 0.0_dp
1252 DO nu = 0, atom%state%maxl_calc + atom%state%maxl_occ
1253 DO i = 1, atom%hfx_pot%nr_gh
1254 DO j = 1, nr
1255 atom%hfx_pot%kernel(j, i, nu) = bessel0(2.0_dp*atom%hfx_pot%omega &
1256 *abscissa(i)*atom%basis%grid%rad(j), nu)*sqrt(weights(i))
1257 END DO
1258 END DO
1259 END DO
1260 ELSE
1261 ! Setup kernel for Ewald operator
1262 ! Because of the high computational costs of its calculation, we precalculate it here
1263 ! Choose it symmetric to further reduce the costs
1264 nr = atom%basis%grid%nr
1265 ALLOCATE (atom%hfx_pot%kernel(nr, nr, 0:atom%state%maxl_calc + atom%state%maxl_occ))
1266 atom%hfx_pot%kernel = 0.0_dp
1267 DO nu = 0, atom%state%maxl_calc + atom%state%maxl_occ
1268 DO i = 1, nr
1269 DO j = 1, i
1270 atom%hfx_pot%kernel(j, i, nu) = bessel0(2.0_dp*atom%hfx_pot%omega &
1271 *atom%basis%grid%rad(i)*atom%basis%grid%rad(j), nu)
1272 END DO
1273 END DO
1274 END DO
1275 END IF
1276 END IF
1277 ELSE
1278 NULLIFY (xc_section)
1279 do_hfx = .false.
1280 END IF
1281
1282 END SUBROUTINE setup_hf_section
1283
1284! **************************************************************************************************
1285!> \brief ...
1286!> \param abscissa ...
1287!> \param weights ...
1288!> \param nn ...
1289! **************************************************************************************************
1290 SUBROUTINE get_gauss_hermite_weights(abscissa, weights, nn)
1291 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: abscissa, weights
1292 INTEGER, INTENT(IN) :: nn
1293
1294 INTEGER :: counter, ii, info, liwork, lwork
1295 INTEGER, ALLOCATABLE, DIMENSION(:) :: iwork
1296 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: diag, subdiag, work
1297 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvec
1298
1299 ! Setup matrix for Golub-Welsch-algorithm to determine roots and weights of Gauss-Hermite quadrature
1300 ! If necessary, one can setup matrices differently for other quadratures
1301 ALLOCATE (work(1), iwork(1), diag(2*nn), subdiag(2*nn - 1), eigenvec(2*nn, 2*nn))
1302 lwork = -1
1303 liwork = -1
1304 diag = 0.0_dp
1305 DO ii = 1, 2*nn - 1
1306 subdiag(ii) = sqrt(real(ii, kind=dp)/2.0_dp)
1307 END DO
1308
1309 ! Get correct size for working matrices
1310 CALL dstevd('V', 2*nn, diag, subdiag, eigenvec, 2*nn, work, lwork, iwork, liwork, info)
1311 IF (info /= 0) THEN
1312 ! This should not happen!
1313 cpabort('Finding size of working matrices failed!')
1314 END IF
1315
1316 ! Setup working matrices with their respective optimal sizes
1317 lwork = int(work(1))
1318 liwork = iwork(1)
1319 DEALLOCATE (work, iwork)
1320 ALLOCATE (work(lwork), iwork(liwork))
1321
1322 ! Perform the actual eigenvalue decomposition
1323 CALL dstevd('V', 2*nn, diag, subdiag, eigenvec, 2*nn, work, lwork, iwork, liwork, info)
1324 IF (info /= 0) THEN
1325 ! This should not happen for the usual values of nn! (Checked for nn = 2000)
1326 cpabort('Eigenvalue decomposition failed!')
1327 END IF
1328
1329 DEALLOCATE (work, iwork, subdiag)
1330
1331 ! Identify positive roots of hermite polynomials (zeros of Hermite polynomials are symmetric wrt the origin)
1332 ! We will only keep the positive roots
1333 counter = 0
1334 DO ii = 1, 2*nn
1335 IF (diag(ii) > 0.0_dp) THEN
1336 counter = counter + 1
1337 abscissa(counter) = diag(ii)
1338 weights(counter) = rootpi*eigenvec(1, ii)**2
1339 END IF
1340 END DO
1341 IF (counter /= nn) THEN
1342 cpabort('Have not found enough or too many zeros!')
1343 END IF
1344
1345 END SUBROUTINE get_gauss_hermite_weights
1346
1347! **************************************************************************************************
1348!> \brief ...
1349!> \param opmat ...
1350!> \param n ...
1351!> \param lmax ...
1352! **************************************************************************************************
1353 SUBROUTINE create_opmat(opmat, n, lmax)
1354 TYPE(opmat_type), POINTER :: opmat
1355 INTEGER, DIMENSION(0:lmat), INTENT(IN) :: n
1356 INTEGER, INTENT(IN), OPTIONAL :: lmax
1357
1358 INTEGER :: lm, m
1359
1360 m = maxval(n)
1361 IF (PRESENT(lmax)) THEN
1362 lm = lmax
1363 ELSE
1364 lm = lmat
1365 END IF
1366
1367 cpassert(.NOT. ASSOCIATED(opmat))
1368
1369 ALLOCATE (opmat)
1370
1371 opmat%n = n
1372 ALLOCATE (opmat%op(m, m, 0:lm))
1373 opmat%op = 0._dp
1374
1375 END SUBROUTINE create_opmat
1376
1377! **************************************************************************************************
1378!> \brief ...
1379!> \param opmat ...
1380! **************************************************************************************************
1381 SUBROUTINE release_opmat(opmat)
1382 TYPE(opmat_type), POINTER :: opmat
1383
1384 cpassert(ASSOCIATED(opmat))
1385
1386 opmat%n = 0
1387 DEALLOCATE (opmat%op)
1388
1389 DEALLOCATE (opmat)
1390
1391 END SUBROUTINE release_opmat
1392
1393! **************************************************************************************************
1394!> \brief ...
1395!> \param opgrid ...
1396!> \param grid ...
1397! **************************************************************************************************
1398 SUBROUTINE create_opgrid(opgrid, grid)
1399 TYPE(opgrid_type), POINTER :: opgrid
1400 TYPE(grid_atom_type), POINTER :: grid
1401
1402 INTEGER :: nr
1403
1404 cpassert(.NOT. ASSOCIATED(opgrid))
1405
1406 ALLOCATE (opgrid)
1407
1408 opgrid%grid => grid
1409
1410 nr = grid%nr
1411
1412 ALLOCATE (opgrid%op(nr))
1413 opgrid%op = 0._dp
1414
1415 END SUBROUTINE create_opgrid
1416
1417! **************************************************************************************************
1418!> \brief ...
1419!> \param opgrid ...
1420! **************************************************************************************************
1421 SUBROUTINE release_opgrid(opgrid)
1422 TYPE(opgrid_type), POINTER :: opgrid
1423
1424 cpassert(ASSOCIATED(opgrid))
1425
1426 NULLIFY (opgrid%grid)
1427 DEALLOCATE (opgrid%op)
1428
1429 DEALLOCATE (opgrid)
1430
1431 END SUBROUTINE release_opgrid
1432
1433! **************************************************************************************************
1434!> \brief ...
1435!> \param zval ...
1436!> \param cval ...
1437!> \param aval ...
1438!> \param ngto ...
1439!> \param ival ...
1440! **************************************************************************************************
1441 SUBROUTINE clementi_geobas(zval, cval, aval, ngto, ival)
1442 INTEGER, INTENT(IN) :: zval
1443 REAL(dp), INTENT(OUT) :: cval, aval
1444 INTEGER, DIMENSION(0:lmat), INTENT(OUT) :: ngto, ival
1445
1446 ngto = 0
1447 ival = 0
1448 cval = 0._dp
1449 aval = 0._dp
1450
1451 SELECT CASE (zval)
1452 CASE DEFAULT
1453 cpabort("")
1454 CASE (1) ! this is from the general geometrical basis and extended
1455 cval = 2.0_dp
1456 aval = 0.016_dp
1457 ngto(0) = 20
1458 CASE (2)
1459 cval = 2.14774520_dp
1460 aval = 0.04850670_dp
1461 ngto(0) = 20
1462 CASE (3)
1463 cval = 2.08932430_dp
1464 aval = 0.02031060_dp
1465 ngto(0) = 23
1466 CASE (4)
1467 cval = 2.09753060_dp
1468 aval = 0.03207070_dp
1469 ngto(0) = 23
1470 CASE (5)
1471 cval = 2.10343410_dp
1472 aval = 0.03591970_dp
1473 ngto(0) = 23
1474 ngto(1) = 16
1475 CASE (6)
1476 cval = 2.10662820_dp
1477 aval = 0.05292410_dp
1478 ngto(0) = 23
1479 ngto(1) = 16
1480 CASE (7)
1481 cval = 2.13743840_dp
1482 aval = 0.06291970_dp
1483 ngto(0) = 23
1484 ngto(1) = 16
1485 CASE (8)
1486 cval = 2.08687310_dp
1487 aval = 0.08350860_dp
1488 ngto(0) = 23
1489 ngto(1) = 16
1490 CASE (9)
1491 cval = 2.12318180_dp
1492 aval = 0.09899170_dp
1493 ngto(0) = 23
1494 ngto(1) = 16
1495 CASE (10)
1496 cval = 2.13164810_dp
1497 aval = 0.11485350_dp
1498 ngto(0) = 23
1499 ngto(1) = 16
1500 CASE (11)
1501 cval = 2.11413310_dp
1502 aval = 0.00922630_dp
1503 ngto(0) = 26
1504 ngto(1) = 16
1505 ival(1) = 4
1506 CASE (12)
1507 cval = 2.12183620_dp
1508 aval = 0.01215850_dp
1509 ngto(0) = 26
1510 ngto(1) = 16
1511 ival(1) = 4
1512 CASE (13)
1513 cval = 2.06073230_dp
1514 aval = 0.01449350_dp
1515 ngto(0) = 26
1516 ngto(1) = 20
1517 ival(0) = 1
1518 CASE (14)
1519 cval = 2.08563660_dp
1520 aval = 0.01861460_dp
1521 ngto(0) = 26
1522 ngto(1) = 20
1523 ival(0) = 1
1524 CASE (15)
1525 cval = 2.04879270_dp
1526 aval = 0.02147790_dp
1527 ngto(0) = 26
1528 ngto(1) = 20
1529 ival(0) = 1
1530 CASE (16)
1531 cval = 2.06216660_dp
1532 aval = 0.01978920_dp
1533 ngto(0) = 26
1534 ngto(1) = 20
1535 ival(0) = 1
1536 CASE (17)
1537 cval = 2.04628670_dp
1538 aval = 0.02451470_dp
1539 ngto(0) = 26
1540 ngto(1) = 20
1541 ival(0) = 1
1542 CASE (18)
1543 cval = 2.08675200_dp
1544 aval = 0.02635040_dp
1545 ngto(0) = 26
1546 ngto(1) = 20
1547 ival(0) = 1
1548 CASE (19)
1549 cval = 2.02715220_dp
1550 aval = 0.01822040_dp
1551 ngto(0) = 29
1552 ngto(1) = 20
1553 ival(1) = 2
1554 CASE (20)
1555 cval = 2.01465650_dp
1556 aval = 0.01646570_dp
1557 ngto(0) = 29
1558 ngto(1) = 20
1559 ival(1) = 2
1560 CASE (21)
1561 cval = 2.01605240_dp
1562 aval = 0.01254190_dp
1563 ngto(0) = 30
1564 ngto(1) = 20
1565 ngto(2) = 18
1566 ival(1) = 2
1567 CASE (22)
1568 cval = 2.01800000_dp
1569 aval = 0.01195490_dp
1570 ngto(0) = 30
1571 ngto(1) = 21
1572 ngto(2) = 17
1573 ival(1) = 2
1574 ival(2) = 1
1575 CASE (23)
1576 cval = 1.98803560_dp
1577 aval = 0.02492140_dp
1578 ngto(0) = 30
1579 ngto(1) = 21
1580 ngto(2) = 17
1581 ival(1) = 2
1582 ival(2) = 1
1583 CASE (24)
1584 cval = 1.98984000_dp
1585 aval = 0.02568400_dp
1586 ngto(0) = 30
1587 ngto(1) = 21
1588 ngto(2) = 17
1589 ival(1) = 2
1590 ival(2) = 1
1591 CASE (25)
1592 cval = 2.01694380_dp
1593 aval = 0.02664480_dp
1594 ngto(0) = 30
1595 ngto(1) = 21
1596 ngto(2) = 17
1597 ival(1) = 2
1598 ival(2) = 1
1599 CASE (26)
1600 cval = 2.01824090_dp
1601 aval = 0.01355000_dp
1602 ngto(0) = 30
1603 ngto(1) = 21
1604 ngto(2) = 17
1605 ival(1) = 2
1606 ival(2) = 1
1607 CASE (27)
1608 cval = 1.98359400_dp
1609 aval = 0.01702210_dp
1610 ngto(0) = 30
1611 ngto(1) = 21
1612 ngto(2) = 17
1613 ival(1) = 2
1614 ival(2) = 2
1615 CASE (28)
1616 cval = 1.96797340_dp
1617 aval = 0.02163180_dp
1618 ngto(0) = 30
1619 ngto(1) = 22
1620 ngto(2) = 17
1621 ival(1) = 3
1622 ival(2) = 2
1623 CASE (29)
1624 cval = 1.98955180_dp
1625 aval = 0.02304480_dp
1626 ngto(0) = 30
1627 ngto(1) = 20
1628 ngto(2) = 17
1629 ival(1) = 3
1630 ival(2) = 2
1631 CASE (30)
1632 cval = 1.98074320_dp
1633 aval = 0.02754320_dp
1634 ngto(0) = 30
1635 ngto(1) = 21
1636 ngto(2) = 17
1637 ival(1) = 3
1638 ival(2) = 2
1639 CASE (31)
1640 cval = 2.00551070_dp
1641 aval = 0.02005530_dp
1642 ngto(0) = 30
1643 ngto(1) = 23
1644 ngto(2) = 17
1645 ival(0) = 1
1646 ival(2) = 2
1647 CASE (32)
1648 cval = 2.00000030_dp
1649 aval = 0.02003000_dp
1650 ngto(0) = 30
1651 ngto(1) = 24
1652 ngto(2) = 17
1653 ival(0) = 1
1654 ival(2) = 2
1655 CASE (33)
1656 cval = 2.00609100_dp
1657 aval = 0.02055620_dp
1658 ngto(0) = 30
1659 ngto(1) = 23
1660 ngto(2) = 17
1661 ival(0) = 1
1662 ival(2) = 2
1663 CASE (34)
1664 cval = 2.00701000_dp
1665 aval = 0.02230400_dp
1666 ngto(0) = 30
1667 ngto(1) = 24
1668 ngto(2) = 17
1669 ival(0) = 1
1670 ival(2) = 2
1671 CASE (35)
1672 cval = 2.01508710_dp
1673 aval = 0.02685790_dp
1674 ngto(0) = 30
1675 ngto(1) = 24
1676 ngto(2) = 17
1677 ival(0) = 1
1678 ival(2) = 2
1679 CASE (36)
1680 cval = 2.01960430_dp
1681 aval = 0.02960430_dp
1682 ngto(0) = 30
1683 ngto(1) = 24
1684 ngto(2) = 17
1685 ival(0) = 1
1686 ival(2) = 2
1687 CASE (37)
1688 cval = 2.00031000_dp
1689 aval = 0.00768400_dp
1690 ngto(0) = 32
1691 ngto(1) = 25
1692 ngto(2) = 17
1693 ival(0) = 1
1694 ival(1) = 1
1695 ival(2) = 4
1696 CASE (38)
1697 cval = 1.99563960_dp
1698 aval = 0.01401940_dp
1699 ngto(0) = 33
1700 ngto(1) = 24
1701 ngto(2) = 17
1702 ival(1) = 1
1703 ival(2) = 4
1704 CASE (39)
1705 cval = 1.98971210_dp
1706 aval = 0.01558470_dp
1707 ngto(0) = 33
1708 ngto(1) = 24
1709 ngto(2) = 20
1710 ival(1) = 1
1711 CASE (40)
1712 cval = 1.97976190_dp
1713 aval = 0.01705520_dp
1714 ngto(0) = 33
1715 ngto(1) = 24
1716 ngto(2) = 20
1717 ival(1) = 1
1718 CASE (41)
1719 cval = 1.97989290_dp
1720 aval = 0.01527040_dp
1721 ngto(0) = 33
1722 ngto(1) = 24
1723 ngto(2) = 20
1724 ival(1) = 1
1725 CASE (42)
1726 cval = 1.97909240_dp
1727 aval = 0.01879720_dp
1728 ngto(0) = 32
1729 ngto(1) = 24
1730 ngto(2) = 20
1731 ival(1) = 1
1732 CASE (43)
1733 cval = 1.98508430_dp
1734 aval = 0.01497550_dp
1735 ngto(0) = 32
1736 ngto(1) = 24
1737 ngto(2) = 20
1738 ival(1) = 2
1739 ival(2) = 1
1740 CASE (44)
1741 cval = 1.98515010_dp
1742 aval = 0.01856670_dp
1743 ngto(0) = 32
1744 ngto(1) = 24
1745 ngto(2) = 20
1746 ival(1) = 2
1747 ival(2) = 1
1748 CASE (45)
1749 cval = 1.98502970_dp
1750 aval = 0.01487000_dp
1751 ngto(0) = 32
1752 ngto(1) = 24
1753 ngto(2) = 20
1754 ival(1) = 2
1755 ival(2) = 1
1756 CASE (46)
1757 cval = 1.97672850_dp
1758 aval = 0.01762500_dp
1759 ngto(0) = 30
1760 ngto(1) = 24
1761 ngto(2) = 20
1762 ival(0) = 2
1763 ival(1) = 2
1764 ival(2) = 1
1765 CASE (47)
1766 cval = 1.97862730_dp
1767 aval = 0.01863310_dp
1768 ngto(0) = 32
1769 ngto(1) = 24
1770 ngto(2) = 20
1771 ival(1) = 2
1772 ival(2) = 1
1773 CASE (48)
1774 cval = 1.97990020_dp
1775 aval = 0.01347150_dp
1776 ngto(0) = 33
1777 ngto(1) = 24
1778 ngto(2) = 20
1779 ival(1) = 2
1780 ival(2) = 2
1781 CASE (49)
1782 cval = 1.97979410_dp
1783 aval = 0.00890265_dp
1784 ngto(0) = 33
1785 ngto(1) = 27
1786 ngto(2) = 20
1787 ival(0) = 2
1788 ival(2) = 2
1789 CASE (50)
1790 cval = 1.98001000_dp
1791 aval = 0.00895215_dp
1792 ngto(0) = 33
1793 ngto(1) = 27
1794 ngto(2) = 20
1795 ival(0) = 2
1796 ival(2) = 2
1797 CASE (51)
1798 cval = 1.97979980_dp
1799 aval = 0.01490290_dp
1800 ngto(0) = 33
1801 ngto(1) = 26
1802 ngto(2) = 20
1803 ival(1) = 1
1804 ival(2) = 2
1805 CASE (52)
1806 cval = 1.98009310_dp
1807 aval = 0.01490390_dp
1808 ngto(0) = 33
1809 ngto(1) = 26
1810 ngto(2) = 20
1811 ival(1) = 1
1812 ival(2) = 2
1813 CASE (53)
1814 cval = 1.97794750_dp
1815 aval = 0.01425880_dp
1816 ngto(0) = 33
1817 ngto(1) = 26
1818 ngto(2) = 20
1819 ival(0) = 2
1820 ival(1) = 1
1821 ival(2) = 2
1822 CASE (54)
1823 cval = 1.97784450_dp
1824 aval = 0.01430130_dp
1825 ngto(0) = 33
1826 ngto(1) = 26
1827 ngto(2) = 20
1828 ival(0) = 2
1829 ival(1) = 1
1830 ival(2) = 2
1831 CASE (55)
1832 cval = 1.97784450_dp
1833 aval = 0.00499318_dp
1834 ngto(0) = 32
1835 ngto(1) = 25
1836 ngto(2) = 17
1837 ival(0) = 1
1838 ival(1) = 3
1839 ival(2) = 6
1840 CASE (56)
1841 cval = 1.97764820_dp
1842 aval = 0.00500392_dp
1843 ngto(0) = 32
1844 ngto(1) = 25
1845 ngto(2) = 17
1846 ival(0) = 1
1847 ival(1) = 3
1848 ival(2) = 6
1849 CASE (57)
1850 cval = 1.97765150_dp
1851 aval = 0.00557083_dp
1852 ngto(0) = 32
1853 ngto(1) = 25
1854 ngto(2) = 20
1855 ival(0) = 1
1856 ival(1) = 3
1857 ival(2) = 3
1858 CASE (58)
1859 cval = 1.97768750_dp
1860 aval = 0.00547531_dp
1861 ngto(0) = 32
1862 ngto(1) = 25
1863 ngto(2) = 20
1864 ngto(3) = 16
1865 ival(0) = 1
1866 ival(1) = 3
1867 ival(2) = 3
1868 ival(3) = 3
1869 CASE (59)
1870 cval = 1.96986600_dp
1871 aval = 0.00813143_dp
1872 ngto(0) = 32
1873 ngto(1) = 25
1874 ngto(2) = 17
1875 ngto(3) = 16
1876 ival(0) = 1
1877 ival(1) = 3
1878 ival(2) = 6
1879 ival(3) = 4
1880 CASE (60)
1881 cval = 1.97765720_dp
1882 aval = 0.00489201_dp
1883 ngto(0) = 32
1884 ngto(1) = 25
1885 ngto(2) = 17
1886 ngto(3) = 16
1887 ival(0) = 1
1888 ival(1) = 3
1889 ival(2) = 6
1890 ival(3) = 4
1891 CASE (61)
1892 cval = 1.97768120_dp
1893 aval = 0.00499000_dp
1894 ngto(0) = 32
1895 ngto(1) = 25
1896 ngto(2) = 17
1897 ngto(3) = 16
1898 ival(0) = 1
1899 ival(1) = 3
1900 ival(2) = 6
1901 ival(3) = 4
1902 CASE (62)
1903 cval = 1.97745700_dp
1904 aval = 0.00615587_dp
1905 ngto(0) = 32
1906 ngto(1) = 25
1907 ngto(2) = 17
1908 ngto(3) = 16
1909 ival(0) = 1
1910 ival(1) = 3
1911 ival(2) = 6
1912 ival(3) = 4
1913 CASE (63)
1914 cval = 1.97570240_dp
1915 aval = 0.00769959_dp
1916 ngto(0) = 32
1917 ngto(1) = 25
1918 ngto(2) = 17
1919 ngto(3) = 16
1920 ival(0) = 1
1921 ival(1) = 3
1922 ival(2) = 6
1923 ival(3) = 4
1924 CASE (64)
1925 cval = 1.97629350_dp
1926 aval = 0.00706610_dp
1927 ngto(0) = 32
1928 ngto(1) = 25
1929 ngto(2) = 20
1930 ngto(3) = 16
1931 ival(0) = 1
1932 ival(1) = 3
1933 ival(2) = 3
1934 ival(3) = 4
1935 CASE (65)
1936 cval = 1.96900000_dp
1937 aval = 0.01019150_dp
1938 ngto(0) = 32
1939 ngto(1) = 26
1940 ngto(2) = 18
1941 ngto(3) = 16
1942 ival(0) = 1
1943 ival(1) = 3
1944 ival(2) = 6
1945 ival(3) = 4
1946 CASE (66)
1947 cval = 1.97350000_dp
1948 aval = 0.01334320_dp
1949 ngto(0) = 33
1950 ngto(1) = 26
1951 ngto(2) = 18
1952 ngto(3) = 16
1953 ival(0) = 1
1954 ival(1) = 3
1955 ival(2) = 6
1956 ival(3) = 4
1957 CASE (67)
1958 cval = 1.97493000_dp
1959 aval = 0.01331360_dp
1960 ngto(0) = 32
1961 ngto(1) = 24
1962 ngto(2) = 17
1963 ngto(3) = 14
1964 ival(1) = 2
1965 ival(2) = 5
1966 ival(3) = 4
1967 CASE (68)
1968 cval = 1.97597670_dp
1969 aval = 0.01434040_dp
1970 ngto(0) = 32
1971 ngto(1) = 24
1972 ngto(2) = 17
1973 ngto(3) = 14
1974 ival(0) = 0
1975 ival(1) = 2
1976 ival(2) = 5
1977 ival(3) = 4
1978 CASE (69)
1979 cval = 1.97809240_dp
1980 aval = 0.01529430_dp
1981 ngto(0) = 32
1982 ngto(1) = 24
1983 ngto(2) = 17
1984 ngto(3) = 14
1985 ival(0) = 0
1986 ival(1) = 2
1987 ival(2) = 5
1988 ival(3) = 4
1989 CASE (70)
1990 cval = 1.97644360_dp
1991 aval = 0.01312770_dp
1992 ngto(0) = 32
1993 ngto(1) = 24
1994 ngto(2) = 17
1995 ngto(3) = 14
1996 ival(0) = 0
1997 ival(1) = 2
1998 ival(2) = 5
1999 ival(3) = 4
2000 CASE (71)
2001 cval = 1.96998000_dp
2002 aval = 0.01745150_dp
2003 ngto(0) = 31
2004 ngto(1) = 24
2005 ngto(2) = 20
2006 ngto(3) = 14
2007 ival(0) = 1
2008 ival(1) = 2
2009 ival(2) = 2
2010 ival(3) = 4
2011 CASE (72)
2012 cval = 1.97223830_dp
2013 aval = 0.01639750_dp
2014 ngto(0) = 31
2015 ngto(1) = 24
2016 ngto(2) = 20
2017 ngto(3) = 14
2018 ival(0) = 1
2019 ival(1) = 2
2020 ival(2) = 2
2021 ival(3) = 4
2022 CASE (73)
2023 cval = 1.97462110_dp
2024 aval = 0.01603680_dp
2025 ngto(0) = 31
2026 ngto(1) = 24
2027 ngto(2) = 20
2028 ngto(3) = 14
2029 ival(0) = 1
2030 ival(1) = 2
2031 ival(2) = 2
2032 ival(3) = 4
2033 CASE (74)
2034 cval = 1.97756000_dp
2035 aval = 0.02030570_dp
2036 ngto(0) = 31
2037 ngto(1) = 24
2038 ngto(2) = 20
2039 ngto(3) = 14
2040 ival(0) = 1
2041 ival(1) = 2
2042 ival(2) = 2
2043 ival(3) = 4
2044 CASE (75)
2045 cval = 1.97645760_dp
2046 aval = 0.02057180_dp
2047 ngto(0) = 31
2048 ngto(1) = 24
2049 ngto(2) = 20
2050 ngto(3) = 14
2051 ival(0) = 1
2052 ival(1) = 2
2053 ival(2) = 2
2054 ival(3) = 4
2055 CASE (76)
2056 cval = 1.97725820_dp
2057 aval = 0.02058210_dp
2058 ngto(0) = 32
2059 ngto(1) = 24
2060 ngto(2) = 20
2061 ngto(3) = 15
2062 ival(0) = 0
2063 ival(1) = 2
2064 ival(2) = 2
2065 ival(3) = 4
2066 CASE (77)
2067 cval = 1.97749380_dp
2068 aval = 0.02219380_dp
2069 ngto(0) = 32
2070 ngto(1) = 24
2071 ngto(2) = 20
2072 ngto(3) = 15
2073 ival(0) = 0
2074 ival(1) = 2
2075 ival(2) = 2
2076 ival(3) = 4
2077 CASE (78)
2078 cval = 1.97946280_dp
2079 aval = 0.02216280_dp
2080 ngto(0) = 32
2081 ngto(1) = 24
2082 ngto(2) = 20
2083 ngto(3) = 15
2084 ival(0) = 0
2085 ival(1) = 2
2086 ival(2) = 2
2087 ival(3) = 4
2088 CASE (79)
2089 cval = 1.97852130_dp
2090 aval = 0.02168500_dp
2091 ngto(0) = 32
2092 ngto(1) = 24
2093 ngto(2) = 20
2094 ngto(3) = 15
2095 ival(0) = 0
2096 ival(1) = 2
2097 ival(2) = 2
2098 ival(3) = 4
2099 CASE (80)
2100 cval = 1.98045190_dp
2101 aval = 0.02177860_dp
2102 ngto(0) = 32
2103 ngto(1) = 24
2104 ngto(2) = 20
2105 ngto(3) = 15
2106 ival(0) = 0
2107 ival(1) = 2
2108 ival(2) = 2
2109 ival(3) = 4
2110 CASE (81)
2111 cval = 1.97000000_dp
2112 aval = 0.02275000_dp
2113 ngto(0) = 31
2114 ngto(1) = 25
2115 ngto(2) = 18
2116 ngto(3) = 13
2117 ival(0) = 1
2118 ival(1) = 0
2119 ival(2) = 3
2120 ival(3) = 6
2121 CASE (82)
2122 cval = 1.97713580_dp
2123 aval = 0.02317030_dp
2124 ngto(0) = 31
2125 ngto(1) = 27
2126 ngto(2) = 18
2127 ngto(3) = 13
2128 ival(0) = 1
2129 ival(1) = 0
2130 ival(2) = 3
2131 ival(3) = 6
2132 CASE (83)
2133 cval = 1.97537880_dp
2134 aval = 0.02672860_dp
2135 ngto(0) = 32
2136 ngto(1) = 27
2137 ngto(2) = 17
2138 ngto(3) = 13
2139 ival(0) = 1
2140 ival(1) = 0
2141 ival(2) = 3
2142 ival(3) = 6
2143 CASE (84)
2144 cval = 1.97545360_dp
2145 aval = 0.02745360_dp
2146 ngto(0) = 31
2147 ngto(1) = 27
2148 ngto(2) = 17
2149 ngto(3) = 13
2150 ival(0) = 1
2151 ival(1) = 0
2152 ival(2) = 3
2153 ival(3) = 6
2154 CASE (85)
2155 cval = 1.97338370_dp
2156 aval = 0.02616310_dp
2157 ngto(0) = 32
2158 ngto(1) = 27
2159 ngto(2) = 19
2160 ngto(3) = 13
2161 ival(0) = 1
2162 ival(1) = 0
2163 ival(2) = 3
2164 ival(3) = 6
2165 CASE (86)
2166 cval = 1.97294240_dp
2167 aval = 0.02429220_dp
2168 ngto(0) = 32
2169 ngto(1) = 27
2170 ngto(2) = 19
2171 ngto(3) = 13
2172 ival(0) = 1
2173 ival(1) = 0
2174 ival(2) = 3
2175 ival(3) = 6
2176 CASE (87:106) ! these numbers are an educated guess
2177 cval = 1.98000000_dp
2178 aval = 0.01400000_dp
2179 ngto(0) = 34
2180 ngto(1) = 28
2181 ngto(2) = 20
2182 ngto(3) = 15
2183 ival(0) = 0
2184 ival(1) = 0
2185 ival(2) = 3
2186 ival(3) = 6
2187 END SELECT
2188
2189 END SUBROUTINE clementi_geobas
2190! **************************************************************************************************
2191!> \brief ...
2192!> \param element_symbol ...
2193!> \param basis ...
2194!> \param basis_set_name ...
2195!> \param basis_set_file ...
2196!> \param basis_section ...
2197! **************************************************************************************************
2198 SUBROUTINE read_basis_set(element_symbol, basis, basis_set_name, basis_set_file, &
2199 basis_section)
2200
2201 CHARACTER(LEN=*), INTENT(IN) :: element_symbol
2202 TYPE(atom_basis_type), INTENT(INOUT) :: basis
2203 CHARACTER(LEN=*), INTENT(IN) :: basis_set_name, basis_set_file
2204 TYPE(section_vals_type), POINTER :: basis_section
2205
2206 INTEGER, PARAMETER :: maxpri = 40, maxset = 20
2207
2208 CHARACTER(len=20*default_string_length) :: line_att
2209 CHARACTER(LEN=240) :: line
2210 CHARACTER(LEN=242) :: line2
2211 CHARACTER(LEN=LEN(basis_set_name)) :: bsname
2212 CHARACTER(LEN=LEN(basis_set_name)+2) :: bsname2
2213 CHARACTER(LEN=LEN(element_symbol)) :: symbol
2214 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
2215 INTEGER :: i, ii, ipgf, irep, iset, ishell, j, k, &
2216 lshell, nj, nmin, ns, nset, strlen1, &
2217 strlen2
2218 INTEGER, DIMENSION(maxpri, maxset) :: l
2219 INTEGER, DIMENSION(maxset) :: lmax, lmin, n, npgf, nshell
2220 LOGICAL :: found, is_ok, match, read_from_input
2221 REAL(dp) :: expzet, gcca, prefac, zeta
2222 REAL(dp), DIMENSION(maxpri, maxpri, maxset) :: gcc
2223 REAL(dp), DIMENSION(maxpri, maxset) :: zet
2224 TYPE(cp_sll_val_type), POINTER :: list
2225 TYPE(val_type), POINTER :: val
2226
2227 bsname = basis_set_name
2228 symbol = element_symbol
2229 irep = 0
2230
2231 nset = 0
2232 lmin = 0
2233 lmax = 0
2234 npgf = 0
2235 n = 0
2236 l = 0
2237 zet = 0._dp
2238 gcc = 0._dp
2239
2240 read_from_input = .false.
2241 CALL section_vals_get(basis_section, explicit=read_from_input)
2242 IF (read_from_input) THEN
2243 NULLIFY (list, val)
2244 CALL section_vals_list_get(basis_section, "_DEFAULT_KEYWORD_", list=list)
2245 CALL uppercase(symbol)
2246 CALL uppercase(bsname)
2247 is_ok = cp_sll_val_next(list, val)
2248 cpassert(is_ok)
2249 CALL val_get(val, c_val=line_att)
2250 READ (line_att, *) nset
2251 cpassert(nset <= maxset)
2252 DO iset = 1, nset
2253 is_ok = cp_sll_val_next(list, val)
2254 cpassert(is_ok)
2255 CALL val_get(val, c_val=line_att)
2256 READ (line_att, *) n(iset)
2257 CALL remove_word(line_att)
2258 READ (line_att, *) lmin(iset)
2259 CALL remove_word(line_att)
2260 READ (line_att, *) lmax(iset)
2261 CALL remove_word(line_att)
2262 READ (line_att, *) npgf(iset)
2263 CALL remove_word(line_att)
2264 cpassert(npgf(iset) <= maxpri)
2265 nshell(iset) = 0
2266 DO lshell = lmin(iset), lmax(iset)
2267 nmin = n(iset) + lshell - lmin(iset)
2268 READ (line_att, *) ishell
2269 CALL remove_word(line_att)
2270 nshell(iset) = nshell(iset) + ishell
2271 DO i = 1, ishell
2272 l(nshell(iset) - ishell + i, iset) = lshell
2273 END DO
2274 END DO
2275 cpassert(len_trim(line_att) == 0)
2276 DO ipgf = 1, npgf(iset)
2277 is_ok = cp_sll_val_next(list, val)
2278 cpassert(is_ok)
2279 CALL val_get(val, c_val=line_att)
2280 READ (line_att, *) zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset))
2281 END DO
2282 END DO
2283 ELSE
2284 block
2285 TYPE(cp_parser_type) :: parser
2286 CALL parser_create(parser, basis_set_file)
2287 ! Search for the requested basis set in the basis set file
2288 ! until the basis set is found or the end of file is reached
2289 search_loop: DO
2290 CALL parser_search_string(parser, trim(bsname), .true., found, line)
2291 IF (found) THEN
2292 CALL uppercase(symbol)
2293 CALL uppercase(bsname)
2294 match = .false.
2295 CALL uppercase(line)
2296 ! Check both the element symbol and the basis set name
2297 line2 = " "//line//" "
2298 symbol2 = " "//trim(symbol)//" "
2299 bsname2 = " "//trim(bsname)//" "
2300 strlen1 = len_trim(symbol2) + 1
2301 strlen2 = len_trim(bsname2) + 1
2302
2303 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
2304 (index(line2, bsname2(:strlen2)) > 0)) match = .true.
2305
2306 IF (match) THEN
2307 ! Read the basis set information
2308 CALL parser_get_object(parser, nset, newline=.true.)
2309 cpassert(nset <= maxset)
2310 DO iset = 1, nset
2311 CALL parser_get_object(parser, n(iset), newline=.true.)
2312 CALL parser_get_object(parser, lmin(iset))
2313 CALL parser_get_object(parser, lmax(iset))
2314 CALL parser_get_object(parser, npgf(iset))
2315 cpassert(npgf(iset) <= maxpri)
2316 nshell(iset) = 0
2317 DO lshell = lmin(iset), lmax(iset)
2318 nmin = n(iset) + lshell - lmin(iset)
2319 CALL parser_get_object(parser, ishell)
2320 nshell(iset) = nshell(iset) + ishell
2321 DO i = 1, ishell
2322 l(nshell(iset) - ishell + i, iset) = lshell
2323 END DO
2324 END DO
2325 DO ipgf = 1, npgf(iset)
2326 CALL parser_get_object(parser, zet(ipgf, iset), newline=.true.)
2327 DO ishell = 1, nshell(iset)
2328 CALL parser_get_object(parser, gcc(ipgf, ishell, iset))
2329 END DO
2330 END DO
2331 END DO
2332
2333 EXIT search_loop
2334
2335 END IF
2336 ELSE
2337 ! Stop program, if the end of file is reached
2338 cpabort("")
2339 END IF
2340
2341 END DO search_loop
2342
2343 CALL parser_release(parser)
2344 END block
2345 END IF
2346
2347 ! fill in the basis data structures
2348 basis%nprim = 0
2349 basis%nbas = 0
2350 DO i = 1, nset
2351 DO j = lmin(i), min(lmax(i), lmat)
2352 basis%nprim(j) = basis%nprim(j) + npgf(i)
2353 END DO
2354 DO j = 1, nshell(i)
2355 k = l(j, i)
2356 IF (k <= lmat) basis%nbas(k) = basis%nbas(k) + 1
2357 END DO
2358 END DO
2359
2360 nj = maxval(basis%nprim)
2361 ns = maxval(basis%nbas)
2362 ALLOCATE (basis%am(nj, 0:lmat))
2363 basis%am = 0._dp
2364 ALLOCATE (basis%cm(nj, ns, 0:lmat))
2365 basis%cm = 0._dp
2366
2367 DO j = 0, lmat
2368 nj = 0
2369 ns = 0
2370 DO i = 1, nset
2371 IF (j >= lmin(i) .AND. j <= lmax(i)) THEN
2372 DO ipgf = 1, npgf(i)
2373 basis%am(nj + ipgf, j) = zet(ipgf, i)
2374 END DO
2375 DO ii = 1, nshell(i)
2376 IF (l(ii, i) == j) THEN
2377 ns = ns + 1
2378 DO ipgf = 1, npgf(i)
2379 basis%cm(nj + ipgf, ns, j) = gcc(ipgf, ii, i)
2380 END DO
2381 END IF
2382 END DO
2383 nj = nj + npgf(i)
2384 END IF
2385 END DO
2386 END DO
2387
2388 ! Normalization
2389 DO j = 0, lmat
2390 expzet = 0.25_dp*real(2*j + 3, dp)
2391 prefac = sqrt(rootpi/2._dp**(j + 2)*dfac(2*j + 1))
2392 DO ipgf = 1, basis%nprim(j)
2393 DO ii = 1, basis%nbas(j)
2394 gcca = basis%cm(ipgf, ii, j)
2395 zeta = 2._dp*basis%am(ipgf, j)
2396 basis%cm(ipgf, ii, j) = zeta**expzet*gcca/prefac
2397 END DO
2398 END DO
2399 END DO
2400
2401 END SUBROUTINE read_basis_set
2402
2403! **************************************************************************************************
2404!> \brief ...
2405!> \param optimization ...
2406!> \param opt_section ...
2407! **************************************************************************************************
2408 SUBROUTINE read_atom_opt_section(optimization, opt_section)
2409 TYPE(atom_optimization_type), INTENT(INOUT) :: optimization
2410 TYPE(section_vals_type), POINTER :: opt_section
2411
2412 INTEGER :: miter, ndiis
2413 REAL(kind=dp) :: damp, eps_diis, eps_scf
2414
2415 CALL section_vals_val_get(opt_section, "MAX_ITER", i_val=miter)
2416 CALL section_vals_val_get(opt_section, "EPS_SCF", r_val=eps_scf)
2417 CALL section_vals_val_get(opt_section, "N_DIIS", i_val=ndiis)
2418 CALL section_vals_val_get(opt_section, "EPS_DIIS", r_val=eps_diis)
2419 CALL section_vals_val_get(opt_section, "DAMPING", r_val=damp)
2420
2421 optimization%max_iter = miter
2422 optimization%eps_scf = eps_scf
2423 optimization%n_diis = ndiis
2424 optimization%eps_diis = eps_diis
2425 optimization%damping = damp
2426
2427 END SUBROUTINE read_atom_opt_section
2428! **************************************************************************************************
2429!> \brief ...
2430!> \param potential ...
2431!> \param potential_section ...
2432!> \param zval ...
2433! **************************************************************************************************
2434 SUBROUTINE init_atom_potential(potential, potential_section, zval)
2435 TYPE(atom_potential_type), INTENT(INOUT) :: potential
2436 TYPE(section_vals_type), POINTER :: potential_section
2437 INTEGER, INTENT(IN) :: zval
2438
2439 CHARACTER(LEN=default_string_length) :: pseudo_fn, pseudo_name
2440 INTEGER :: ic
2441 REAL(dp), DIMENSION(:), POINTER :: convals
2442 TYPE(section_vals_type), POINTER :: ecp_potential_section, &
2443 gth_potential_section
2444
2445 IF (zval > 0) THEN
2446 CALL section_vals_val_get(potential_section, "PSEUDO_TYPE", i_val=potential%ppot_type)
2447
2448 SELECT CASE (potential%ppot_type)
2449 CASE (gth_pseudo)
2450 CALL section_vals_val_get(potential_section, "POTENTIAL_FILE_NAME", c_val=pseudo_fn)
2451 CALL section_vals_val_get(potential_section, "POTENTIAL_NAME", c_val=pseudo_name)
2452 gth_potential_section => section_vals_get_subs_vals(potential_section, "GTH_POTENTIAL")
2453 CALL read_gth_potential(ptable(zval)%symbol, potential%gth_pot, &
2454 pseudo_name, pseudo_fn, gth_potential_section)
2455 CASE (ecp_pseudo)
2456 CALL section_vals_val_get(potential_section, "POTENTIAL_FILE_NAME", c_val=pseudo_fn)
2457 CALL section_vals_val_get(potential_section, "POTENTIAL_NAME", c_val=pseudo_name)
2458 ecp_potential_section => section_vals_get_subs_vals(potential_section, "ECP")
2459 CALL read_ecp_potential(ptable(zval)%symbol, potential%ecp_pot, &
2460 pseudo_name, pseudo_fn, ecp_potential_section)
2461 CASE (upf_pseudo)
2462 CALL section_vals_val_get(potential_section, "POTENTIAL_FILE_NAME", c_val=pseudo_fn)
2463 CALL section_vals_val_get(potential_section, "POTENTIAL_NAME", c_val=pseudo_name)
2464 CALL atom_read_upf(potential%upf_pot, pseudo_fn)
2465 potential%upf_pot%pname = pseudo_name
2466 CASE (sgp_pseudo)
2467 cpabort("Not implemented")
2468 CASE (no_pseudo)
2469 ! do nothing
2470 CASE DEFAULT
2471 cpabort("")
2472 END SELECT
2473 ELSE
2474 potential%ppot_type = no_pseudo
2475 END IF
2476
2477 ! confinement
2478 NULLIFY (convals)
2479 CALL section_vals_val_get(potential_section, "CONFINEMENT_TYPE", i_val=ic)
2480 potential%conf_type = ic
2481 IF (potential%conf_type == no_conf) THEN
2482 potential%acon = 0.0_dp
2483 potential%rcon = 4.0_dp
2484 potential%scon = 2.0_dp
2485 potential%confinement = .false.
2486 ELSE IF (potential%conf_type == poly_conf) THEN
2487 CALL section_vals_val_get(potential_section, "CONFINEMENT", r_vals=convals)
2488 IF (SIZE(convals) >= 1) THEN
2489 IF (convals(1) > 0.0_dp) THEN
2490 potential%confinement = .true.
2491 potential%acon = convals(1)
2492 IF (SIZE(convals) >= 2) THEN
2493 potential%rcon = convals(2)
2494 ELSE
2495 potential%rcon = 4.0_dp
2496 END IF
2497 IF (SIZE(convals) >= 3) THEN
2498 potential%scon = convals(3)
2499 ELSE
2500 potential%scon = 2.0_dp
2501 END IF
2502 ELSE
2503 potential%confinement = .false.
2504 END IF
2505 ELSE
2506 potential%confinement = .false.
2507 END IF
2508 ELSE IF (potential%conf_type == barrier_conf) THEN
2509 potential%acon = 200.0_dp
2510 potential%rcon = 4.0_dp
2511 potential%scon = 12.0_dp
2512 potential%confinement = .true.
2513 CALL section_vals_val_get(potential_section, "CONFINEMENT", r_vals=convals)
2514 IF (SIZE(convals) >= 1) THEN
2515 IF (convals(1) > 0.0_dp) THEN
2516 potential%acon = convals(1)
2517 IF (SIZE(convals) >= 2) THEN
2518 potential%rcon = convals(2)
2519 END IF
2520 IF (SIZE(convals) >= 3) THEN
2521 potential%scon = convals(3)
2522 END IF
2523 ELSE
2524 potential%confinement = .false.
2525 END IF
2526 END IF
2527 END IF
2528
2529 END SUBROUTINE init_atom_potential
2530! **************************************************************************************************
2531!> \brief ...
2532!> \param potential ...
2533! **************************************************************************************************
2534 SUBROUTINE release_atom_potential(potential)
2535 TYPE(atom_potential_type), INTENT(INOUT) :: potential
2536
2537 potential%confinement = .false.
2538
2539 CALL atom_release_upf(potential%upf_pot)
2540
2541 END SUBROUTINE release_atom_potential
2542! **************************************************************************************************
2543!> \brief ...
2544!> \param element_symbol ...
2545!> \param potential ...
2546!> \param pseudo_name ...
2547!> \param pseudo_file ...
2548!> \param potential_section ...
2549! **************************************************************************************************
2550 SUBROUTINE read_gth_potential(element_symbol, potential, pseudo_name, pseudo_file, &
2551 potential_section)
2552
2553 CHARACTER(LEN=*), INTENT(IN) :: element_symbol
2554 TYPE(atom_gthpot_type), INTENT(INOUT) :: potential
2555 CHARACTER(LEN=*), INTENT(IN) :: pseudo_name, pseudo_file
2556 TYPE(section_vals_type), POINTER :: potential_section
2557
2558 CHARACTER(LEN=240) :: line
2559 CHARACTER(LEN=242) :: line2
2560 CHARACTER(len=5*default_string_length) :: line_att
2561 CHARACTER(LEN=LEN(element_symbol)) :: symbol
2562 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
2563 CHARACTER(LEN=LEN(pseudo_name)) :: apname
2564 CHARACTER(LEN=LEN(pseudo_name)+2) :: apname2
2565 INTEGER :: i, ic, ipot, j, l, nlmax, strlen1, &
2566 strlen2
2567 INTEGER, DIMENSION(0:lmat) :: elec_conf
2568 LOGICAL :: found, is_ok, match, read_from_input
2569 TYPE(cp_sll_val_type), POINTER :: list
2570 TYPE(val_type), POINTER :: val
2571
2572 elec_conf = 0
2573
2574 apname = pseudo_name
2575 symbol = element_symbol
2576
2577 potential%symbol = symbol
2578 potential%pname = apname
2579 potential%econf = 0
2580 potential%rc = 0._dp
2581 potential%ncl = 0
2582 potential%cl = 0._dp
2583 potential%nl = 0
2584 potential%rcnl = 0._dp
2585 potential%hnl = 0._dp
2586 potential%soc = .false.
2587 potential%knl = 0._dp
2588
2589 potential%lpotextended = .false.
2590 potential%lsdpot = .false.
2591 potential%nlcc = .false.
2592 potential%nexp_lpot = 0
2593 potential%nexp_lsd = 0
2594 potential%nexp_nlcc = 0
2595
2596 read_from_input = .false.
2597 CALL section_vals_get(potential_section, explicit=read_from_input)
2598 IF (read_from_input) THEN
2599 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
2600 CALL uppercase(symbol)
2601 CALL uppercase(apname)
2602 ! Read the electronic configuration, not used here
2603 l = 0
2604 is_ok = cp_sll_val_next(list, val)
2605 cpassert(is_ok)
2606 CALL val_get(val, c_val=line_att)
2607 READ (line_att, *) elec_conf(l)
2608 CALL remove_word(line_att)
2609 DO WHILE (len_trim(line_att) /= 0)
2610 l = l + 1
2611 READ (line_att, *) elec_conf(l)
2612 CALL remove_word(line_att)
2613 END DO
2614 potential%econf(0:lmat) = elec_conf(0:lmat)
2615 potential%zion = real(sum(elec_conf), dp)
2616 ! Read r(loc) to define the exponent of the core charge
2617 is_ok = cp_sll_val_next(list, val)
2618 cpassert(is_ok)
2619 CALL val_get(val, c_val=line_att)
2620 READ (line_att, *) potential%rc
2621 CALL remove_word(line_att)
2622 ! Read the parameters for the local part of the GTH pseudopotential (ppl)
2623 READ (line_att, *) potential%ncl
2624 CALL remove_word(line_att)
2625 DO i = 1, potential%ncl
2626 READ (line_att, *) potential%cl(i)
2627 CALL remove_word(line_att)
2628 END DO
2629 ! Check for the next entry: LPOT, NLCC, LSD, or ppnl
2630 DO
2631 is_ok = cp_sll_val_next(list, val)
2632 cpassert(is_ok)
2633 CALL val_get(val, c_val=line_att)
2634 IF (index(line_att, "LPOT") /= 0) THEN
2635 potential%lpotextended = .true.
2636 CALL remove_word(line_att)
2637 READ (line_att, *) potential%nexp_lpot
2638 DO ipot = 1, potential%nexp_lpot
2639 is_ok = cp_sll_val_next(list, val)
2640 cpassert(is_ok)
2641 CALL val_get(val, c_val=line_att)
2642 READ (line_att, *) potential%alpha_lpot(ipot)
2643 CALL remove_word(line_att)
2644 READ (line_att, *) potential%nct_lpot(ipot)
2645 CALL remove_word(line_att)
2646 DO ic = 1, potential%nct_lpot(ipot)
2647 READ (line_att, *) potential%cval_lpot(ic, ipot)
2648 CALL remove_word(line_att)
2649 END DO
2650 END DO
2651 ELSEIF (index(line_att, "NLCC") /= 0) THEN
2652 potential%nlcc = .true.
2653 CALL remove_word(line_att)
2654 READ (line_att, *) potential%nexp_nlcc
2655 DO ipot = 1, potential%nexp_nlcc
2656 is_ok = cp_sll_val_next(list, val)
2657 cpassert(is_ok)
2658 CALL val_get(val, c_val=line_att)
2659 READ (line_att, *) potential%alpha_nlcc(ipot)
2660 CALL remove_word(line_att)
2661 READ (line_att, *) potential%nct_nlcc(ipot)
2662 CALL remove_word(line_att)
2663 DO ic = 1, potential%nct_nlcc(ipot)
2664 READ (line_att, *) potential%cval_nlcc(ic, ipot)
2665 !make cp2k compatible with bigdft
2666 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
2667 CALL remove_word(line_att)
2668 END DO
2669 END DO
2670 ELSEIF (index(line_att, "LSD") /= 0) THEN
2671 potential%lsdpot = .true.
2672 CALL remove_word(line_att)
2673 READ (line_att, *) potential%nexp_lsd
2674 DO ipot = 1, potential%nexp_lsd
2675 is_ok = cp_sll_val_next(list, val)
2676 cpassert(is_ok)
2677 CALL val_get(val, c_val=line_att)
2678 READ (line_att, *) potential%alpha_lsd(ipot)
2679 CALL remove_word(line_att)
2680 READ (line_att, *) potential%nct_lsd(ipot)
2681 CALL remove_word(line_att)
2682 DO ic = 1, potential%nct_lsd(ipot)
2683 READ (line_att, *) potential%cval_lsd(ic, ipot)
2684 CALL remove_word(line_att)
2685 END DO
2686 END DO
2687 ELSE
2688 EXIT
2689 END IF
2690 END DO
2691 ! Read the parameters for the non-local part of the GTH pseudopotential (ppnl)
2692 READ (line_att, *) nlmax
2693 CALL remove_word(line_att)
2694 IF (index(line_att, "SOC") /= 0) potential%soc = .true.
2695 IF (nlmax > 0) THEN
2696 ! Load the parameter for nlmax non-local projectors
2697 DO l = 0, nlmax - 1
2698 is_ok = cp_sll_val_next(list, val)
2699 cpassert(is_ok)
2700 CALL val_get(val, c_val=line_att)
2701 READ (line_att, *) potential%rcnl(l)
2702 CALL remove_word(line_att)
2703 READ (line_att, *) potential%nl(l)
2704 CALL remove_word(line_att)
2705 DO i = 1, potential%nl(l)
2706 IF (i == 1) THEN
2707 READ (line_att, *) potential%hnl(1, 1, l)
2708 CALL remove_word(line_att)
2709 ELSE
2710 cpassert(len_trim(line_att) == 0)
2711 is_ok = cp_sll_val_next(list, val)
2712 cpassert(is_ok)
2713 CALL val_get(val, c_val=line_att)
2714 READ (line_att, *) potential%hnl(i, i, l)
2715 CALL remove_word(line_att)
2716 END IF
2717 DO j = i + 1, potential%nl(l)
2718 READ (line_att, *) potential%hnl(i, j, l)
2719 potential%hnl(j, i, l) = potential%hnl(i, j, l)
2720 CALL remove_word(line_att)
2721 END DO
2722 END DO
2723 IF (potential%soc .AND. l /= 0) THEN
2724 is_ok = cp_sll_val_next(list, val)
2725 cpassert(is_ok)
2726 CALL val_get(val, c_val=line_att)
2727 DO i = 1, potential%nl(l)
2728 IF (i == 1) THEN
2729 READ (line_att, *) potential%knl(1, 1, l)
2730 CALL remove_word(line_att)
2731 ELSE
2732 cpassert(len_trim(line_att) == 0)
2733 is_ok = cp_sll_val_next(list, val)
2734 cpassert(is_ok)
2735 CALL val_get(val, c_val=line_att)
2736 READ (line_att, *) potential%knl(i, i, l)
2737 CALL remove_word(line_att)
2738 END IF
2739 DO j = i + 1, potential%nl(l)
2740 READ (line_att, *) potential%knl(i, j, l)
2741 potential%knl(j, i, l) = potential%knl(i, j, l)
2742 CALL remove_word(line_att)
2743 END DO
2744 END DO
2745 END IF
2746 cpassert(len_trim(line_att) == 0)
2747 END DO
2748 END IF
2749 ELSE
2750 block
2751 TYPE(cp_parser_type) :: parser
2752 CALL parser_create(parser, pseudo_file)
2753
2754 search_loop: DO
2755 CALL parser_search_string(parser, trim(apname), .true., found, line)
2756 IF (found) THEN
2757 CALL uppercase(symbol)
2758 CALL uppercase(apname)
2759 ! Check both the element symbol and the atomic potential name
2760 match = .false.
2761 CALL uppercase(line)
2762 line2 = " "//line//" "
2763 symbol2 = " "//trim(symbol)//" "
2764 apname2 = " "//trim(apname)//" "
2765 strlen1 = len_trim(symbol2) + 1
2766 strlen2 = len_trim(apname2) + 1
2767
2768 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
2769 (index(line2, apname2(:strlen2)) > 0)) match = .true.
2770
2771 IF (match) THEN
2772 ! Read the electronic configuration
2773 l = 0
2774 CALL parser_get_object(parser, elec_conf(l), newline=.true.)
2775 DO WHILE (parser_test_next_token(parser) == "INT")
2776 l = l + 1
2777 CALL parser_get_object(parser, elec_conf(l))
2778 END DO
2779 potential%econf(0:lmat) = elec_conf(0:lmat)
2780 potential%zion = real(sum(elec_conf), dp)
2781 ! Read r(loc) to define the exponent of the core charge
2782 CALL parser_get_object(parser, potential%rc, newline=.true.)
2783 ! Read the parameters for the local part of the GTH pseudopotential (ppl)
2784 CALL parser_get_object(parser, potential%ncl)
2785 DO i = 1, potential%ncl
2786 CALL parser_get_object(parser, potential%cl(i))
2787 END DO
2788 ! Extended type input
2789 DO
2790 CALL parser_get_next_line(parser, 1)
2791 IF (parser_test_next_token(parser) == "INT") THEN
2792 EXIT
2793 ELSEIF (parser_test_next_token(parser) == "STR") THEN
2794 CALL parser_get_object(parser, line)
2795 IF (index(line, "LPOT") /= 0) THEN
2796 ! local potential
2797 potential%lpotextended = .true.
2798 CALL parser_get_object(parser, potential%nexp_lpot)
2799 DO ipot = 1, potential%nexp_lpot
2800 CALL parser_get_object(parser, potential%alpha_lpot(ipot), newline=.true.)
2801 CALL parser_get_object(parser, potential%nct_lpot(ipot))
2802 DO ic = 1, potential%nct_lpot(ipot)
2803 CALL parser_get_object(parser, potential%cval_lpot(ic, ipot))
2804 END DO
2805 END DO
2806 ELSEIF (index(line, "NLCC") /= 0) THEN
2807 ! NLCC
2808 potential%nlcc = .true.
2809 CALL parser_get_object(parser, potential%nexp_nlcc)
2810 DO ipot = 1, potential%nexp_nlcc
2811 CALL parser_get_object(parser, potential%alpha_nlcc(ipot), newline=.true.)
2812 CALL parser_get_object(parser, potential%nct_nlcc(ipot))
2813 DO ic = 1, potential%nct_nlcc(ipot)
2814 CALL parser_get_object(parser, potential%cval_nlcc(ic, ipot))
2815 !make cp2k compatible with bigdft
2816 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
2817 END DO
2818 END DO
2819 ELSEIF (index(line, "LSD") /= 0) THEN
2820 ! LSD potential
2821 potential%lsdpot = .true.
2822 CALL parser_get_object(parser, potential%nexp_lsd)
2823 DO ipot = 1, potential%nexp_lsd
2824 CALL parser_get_object(parser, potential%alpha_lsd(ipot), newline=.true.)
2825 CALL parser_get_object(parser, potential%nct_lsd(ipot))
2826 DO ic = 1, potential%nct_lsd(ipot)
2827 CALL parser_get_object(parser, potential%cval_lsd(ic, ipot))
2828 END DO
2829 END DO
2830 ELSE
2831 cpabort("")
2832 END IF
2833 ELSE
2834 cpabort("")
2835 END IF
2836 END DO
2837 ! Read the parameters for the non-local part of the GTH pseudopotential (ppnl)
2838 CALL parser_get_object(parser, nlmax)
2839 IF (nlmax > 0) THEN
2840 IF (parser_test_next_token(parser) == "STR") THEN
2841 CALL parser_get_object(parser, line)
2842 IF (index(line, "SOC") /= 0) potential%soc = .true.
2843 END IF
2844 ! Load the parameter for n non-local projectors
2845 DO l = 0, nlmax - 1
2846 CALL parser_get_object(parser, potential%rcnl(l), newline=.true.)
2847 CALL parser_get_object(parser, potential%nl(l))
2848 DO i = 1, potential%nl(l)
2849 IF (i == 1) THEN
2850 CALL parser_get_object(parser, potential%hnl(i, i, l))
2851 ELSE
2852 CALL parser_get_object(parser, potential%hnl(i, i, l), newline=.true.)
2853 END IF
2854 DO j = i + 1, potential%nl(l)
2855 CALL parser_get_object(parser, potential%hnl(i, j, l))
2856 potential%hnl(j, i, l) = potential%hnl(i, j, l)
2857 END DO
2858 END DO
2859 IF (potential%soc .AND. l /= 0) THEN
2860 DO i = 1, potential%nl(l)
2861 CALL parser_get_object(parser, potential%knl(i, i, l), newline=.true.)
2862 DO j = i + 1, potential%nl(l)
2863 CALL parser_get_object(parser, potential%knl(i, j, l))
2864 potential%knl(j, i, l) = potential%knl(i, j, l)
2865 END DO
2866 END DO
2867 END IF
2868 END DO
2869 END IF
2870 EXIT search_loop
2871 END IF
2872 ELSE
2873 ! Stop program, if the end of file is reached
2874 cpabort("")
2875 END IF
2876
2877 END DO search_loop
2878
2879 CALL parser_release(parser)
2880 END block
2881 END IF
2882
2883 END SUBROUTINE read_gth_potential
2884! **************************************************************************************************
2885!> \brief ...
2886!> \param element_symbol ...
2887!> \param potential ...
2888!> \param pseudo_name ...
2889!> \param pseudo_file ...
2890!> \param potential_section ...
2891! **************************************************************************************************
2892 SUBROUTINE read_ecp_potential(element_symbol, potential, pseudo_name, pseudo_file, &
2893 potential_section)
2894
2895 CHARACTER(LEN=*), INTENT(IN) :: element_symbol
2896 TYPE(atom_ecppot_type), INTENT(INOUT) :: potential
2897 CHARACTER(LEN=*), INTENT(IN) :: pseudo_name, pseudo_file
2898 TYPE(section_vals_type), POINTER :: potential_section
2899
2900 CHARACTER(LEN=240) :: line
2901 CHARACTER(len=5*default_string_length) :: line_att
2902 CHARACTER(LEN=LEN(element_symbol)+1) :: symbol
2903 CHARACTER(LEN=LEN(pseudo_name)) :: apname
2904 INTEGER :: i, ic, l, ncore, nel
2905 LOGICAL :: found, is_ok, read_from_input
2906 TYPE(cp_sll_val_type), POINTER :: list
2907 TYPE(val_type), POINTER :: val
2908
2909 apname = pseudo_name
2910 symbol = element_symbol
2911 CALL get_ptable_info(symbol, number=ncore)
2912
2913 potential%symbol = symbol
2914 potential%pname = apname
2915 potential%econf = 0
2916 potential%zion = 0
2917 potential%lmax = -1
2918 potential%nloc = 0
2919 potential%nrloc = 0
2920 potential%aloc = 0.0_dp
2921 potential%bloc = 0.0_dp
2922 potential%npot = 0
2923 potential%nrpot = 0
2924 potential%apot = 0.0_dp
2925 potential%bpot = 0.0_dp
2926
2927 read_from_input = .false.
2928 CALL section_vals_get(potential_section, explicit=read_from_input)
2929 IF (read_from_input) THEN
2930 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
2931 ! number of electrons (mandatory line)
2932 is_ok = cp_sll_val_next(list, val)
2933 cpassert(is_ok)
2934 CALL val_get(val, c_val=line_att)
2935 CALL remove_word(line_att)
2936 CALL remove_word(line_att)
2937 ! read number of electrons
2938 READ (line_att, *) nel
2939 potential%zion = real(ncore - nel, kind=dp)
2940 ! local potential (mandatory block)
2941 is_ok = cp_sll_val_next(list, val)
2942 cpassert(is_ok)
2943 CALL val_get(val, c_val=line_att)
2944 DO i = 1, 10
2945 IF (.NOT. cp_sll_val_next(list, val)) EXIT
2946 CALL val_get(val, c_val=line_att)
2947 IF (index(line_att, element_symbol) == 0) THEN
2948 potential%nloc = potential%nloc + 1
2949 ic = potential%nloc
2950 READ (line_att, *) potential%nrloc(ic), potential%bloc(ic), potential%aloc(ic)
2951 ELSE
2952 EXIT
2953 END IF
2954 END DO
2955 ! read potentials
2956 DO
2957 CALL val_get(val, c_val=line_att)
2958 IF (index(line_att, element_symbol) == 0) THEN
2959 potential%npot(l) = potential%npot(l) + 1
2960 ic = potential%npot(l)
2961 READ (line_att, *) potential%nrpot(ic, l), potential%bpot(ic, l), potential%apot(ic, l)
2962 ELSE
2963 potential%lmax = potential%lmax + 1
2964 l = potential%lmax
2965 END IF
2966 IF (.NOT. cp_sll_val_next(list, val)) EXIT
2967 END DO
2968
2969 ELSE
2970 block
2971 TYPE(cp_parser_type) :: parser
2972 CALL parser_create(parser, pseudo_file)
2973
2974 search_loop: DO
2975 CALL parser_search_string(parser, trim(apname), .true., found, line)
2976 IF (found) THEN
2977 match_loop: DO
2978 CALL parser_get_object(parser, line, newline=.true.)
2979 IF (trim(line) == element_symbol) THEN
2980 CALL parser_get_object(parser, line, lower_to_upper=.true.)
2981 cpassert(trim(line) == "NELEC")
2982 ! read number of electrons
2983 CALL parser_get_object(parser, nel)
2984 potential%zion = real(ncore - nel, kind=dp)
2985 ! read local potential flag line "<XX> ul"
2986 CALL parser_get_object(parser, line, newline=.true.)
2987 ! read local potential
2988 DO i = 1, 15
2989 CALL parser_read_line(parser, 1)
2990 IF (parser_test_next_token(parser) == "STR") EXIT
2991 potential%nloc = potential%nloc + 1
2992 ic = potential%nloc
2993 CALL parser_get_object(parser, potential%nrloc(ic))
2994 CALL parser_get_object(parser, potential%bloc(ic))
2995 CALL parser_get_object(parser, potential%aloc(ic))
2996 END DO
2997 ! read potentials (start with l loop)
2998 DO l = 0, 15
2999 CALL parser_get_object(parser, symbol)
3000 IF (symbol == element_symbol) THEN
3001 ! new l block
3002 potential%lmax = potential%lmax + 1
3003 DO i = 1, 15
3004 CALL parser_read_line(parser, 1)
3005 IF (parser_test_next_token(parser) == "STR") EXIT
3006 potential%npot(l) = potential%npot(l) + 1
3007 ic = potential%npot(l)
3008 CALL parser_get_object(parser, potential%nrpot(ic, l))
3009 CALL parser_get_object(parser, potential%bpot(ic, l))
3010 CALL parser_get_object(parser, potential%apot(ic, l))
3011 END DO
3012 ELSE
3013 EXIT
3014 END IF
3015 END DO
3016 EXIT search_loop
3017 ELSE IF (line == "END") THEN
3018 cpabort("Element not found in ECP library")
3019 END IF
3020 END DO match_loop
3021 ELSE
3022 cpabort("ECP type not found in library")
3023 END IF
3024
3025 END DO search_loop
3026
3027 CALL parser_release(parser)
3028 END block
3029 END IF
3030
3031 ! set up econf
3032 potential%econf(0:3) = ptable(ncore)%e_conv(0:3)
3033 SELECT CASE (nel)
3034 CASE DEFAULT
3035 cpabort("Unknown Core State")
3036 CASE (0)
3037 CASE (2)
3038 potential%econf(0:3) = potential%econf(0:3) - ptable(2)%e_conv(0:3)
3039 CASE (10)
3040 potential%econf(0:3) = potential%econf(0:3) - ptable(10)%e_conv(0:3)
3041 CASE (18)
3042 potential%econf(0:3) = potential%econf(0:3) - ptable(18)%e_conv(0:3)
3043 CASE (28)
3044 potential%econf(0:3) = potential%econf(0:3) - ptable(18)%e_conv(0:3)
3045 potential%econf(2) = potential%econf(2) - 10
3046 CASE (36)
3047 potential%econf(0:3) = potential%econf(0:3) - ptable(36)%e_conv(0:3)
3048 CASE (46)
3049 potential%econf(0:3) = potential%econf(0:3) - ptable(36)%e_conv(0:3)
3050 potential%econf(2) = potential%econf(2) - 10
3051 CASE (54)
3052 potential%econf(0:3) = potential%econf(0:3) - ptable(54)%e_conv(0:3)
3053 CASE (60)
3054 potential%econf(0:3) = potential%econf(0:3) - ptable(36)%e_conv(0:3)
3055 potential%econf(2) = potential%econf(2) - 10
3056 potential%econf(3) = potential%econf(3) - 14
3057 CASE (68)
3058 potential%econf(0:3) = potential%econf(0:3) - ptable(54)%e_conv(0:3)
3059 potential%econf(3) = potential%econf(3) - 14
3060 CASE (78)
3061 potential%econf(0:3) = potential%econf(0:3) - ptable(54)%e_conv(0:3)
3062 potential%econf(2) = potential%econf(2) - 10
3063 potential%econf(3) = potential%econf(3) - 14
3064 END SELECT
3065 !
3066 cpassert(all(potential%econf >= 0))
3067
3068 END SUBROUTINE read_ecp_potential
3069! **************************************************************************************************
3070!> \brief ...
3071!> \param grid1 ...
3072!> \param grid2 ...
3073!> \return ...
3074! **************************************************************************************************
3075 FUNCTION atom_compare_grids(grid1, grid2) RESULT(is_equal)
3076 TYPE(grid_atom_type) :: grid1, grid2
3077 LOGICAL :: is_equal
3078
3079 INTEGER :: i
3080 REAL(kind=dp) :: dr, dw
3081
3082 is_equal = .true.
3083 IF (grid1%nr == grid2%nr) THEN
3084 DO i = 1, grid2%nr
3085 dr = abs(grid1%rad(i) - grid2%rad(i))
3086 dw = abs(grid1%wr(i) - grid2%wr(i))
3087 IF (dr + dw > 1.0e-12_dp) THEN
3088 is_equal = .false.
3089 EXIT
3090 END IF
3091 END DO
3092 ELSE
3093 is_equal = .false.
3094 END IF
3095
3096 END FUNCTION atom_compare_grids
3097! **************************************************************************************************
3098
3099END MODULE atom_types
cp_parser_methods::parser_get_object
Definition cp_parser_methods.F:54
atom_types
Define the atom type and its sub types.
Definition atom_types.F:15
atom_types::num_basis
integer, parameter, public num_basis
Definition atom_types.F:69
atom_types::read_atom_opt_section
subroutine, public read_atom_opt_section(optimization, opt_section)
...
Definition atom_types.F:2409
atom_types::create_atom_type
subroutine, public create_atom_type(atom)
...
Definition atom_types.F:958
atom_types::cgto_basis
integer, parameter, public cgto_basis
Definition atom_types.F:69
atom_types::gto_basis
integer, parameter, public gto_basis
Definition atom_types.F:69
atom_types::sto_basis
integer, parameter, public sto_basis
Definition atom_types.F:69
atom_types::release_atom_type
subroutine, public release_atom_type(atom)
...
Definition atom_types.F:982
atom_types::release_opmat
subroutine, public release_opmat(opmat)
...
Definition atom_types.F:1382
atom_types::release_atom_potential
subroutine, public release_atom_potential(potential)
...
Definition atom_types.F:2535
atom_types::init_atom_basis
subroutine, public init_atom_basis(basis, basis_section, zval, btyp)
Initialize the basis for the atomic code.
Definition atom_types.F:378
atom_types::atom_compare_grids
logical function, public atom_compare_grids(grid1, grid2)
...
Definition atom_types.F:3076
atom_types::release_opgrid
subroutine, public release_opgrid(opgrid)
...
Definition atom_types.F:1422
atom_types::release_atom_orbs
subroutine, public release_atom_orbs(orbs)
...
Definition atom_types.F:1118
atom_types::lmat
integer, parameter, public lmat
Definition atom_types.F:67
atom_types::set_atom
subroutine, public set_atom(atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, do_zmp, doread, read_vxc, method_type, relativistic, coulomb_integral_type, exchange_integral_type, fmat)
...
Definition atom_types.F:1023
atom_types::init_atom_potential
subroutine, public init_atom_potential(potential, potential_section, zval)
...
Definition atom_types.F:2435
atom_types::release_atom_basis
subroutine, public release_atom_basis(basis)
...
Definition atom_types.F:924
atom_types::create_atom_orbs
subroutine, public create_atom_orbs(orbs, mbas, mo)
...
Definition atom_types.F:1069
atom_types::init_atom_basis_default_pp
subroutine, public init_atom_basis_default_pp(basis)
...
Definition atom_types.F:715
atom_types::create_opmat
subroutine, public create_opmat(opmat, n, lmax)
...
Definition atom_types.F:1354
atom_types::atom_basis_gridrep
subroutine, public atom_basis_gridrep(basis, gbasis, r, rab)
...
Definition atom_types.F:792
atom_types::read_ecp_potential
subroutine, public read_ecp_potential(element_symbol, potential, pseudo_name, pseudo_file, potential_section)
...
Definition atom_types.F:2894
atom_types::setup_hf_section
subroutine, public setup_hf_section(hf_frac, do_hfx, atom, xc_section, extype)
...
Definition atom_types.F:1184
atom_types::clementi_geobas
subroutine, public clementi_geobas(zval, cval, aval, ngto, ival)
...
Definition atom_types.F:1442
atom_types::create_opgrid
subroutine, public create_opgrid(opgrid, grid)
...
Definition atom_types.F:1399
atom_upf
Routines that process Quantum Espresso UPF files.
Definition atom_upf.F:14
atom_upf::atom_read_upf
subroutine, public atom_read_upf(pot, upf_filename, read_header)
...
Definition atom_upf.F:102
atom_upf::atom_release_upf
pure subroutine, public atom_release_upf(upfpot)
...
Definition atom_upf.F:875
atom
Definition atom.F:9
bessel_lib
Calculates Bessel functions.
Definition bessel_lib.F:16
bessel_lib::bessel0
elemental impure real(kind=dp) function, public bessel0(x, l)
...
Definition bessel_lib.F:161
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::limpanuparb2011
integer, save, public limpanuparb2011
Definition bibliography.F:36
cp_linked_list_input
Definition cp_linked_list_input.F:9
cp_linked_list_input::cp_sll_val_next
logical function, public cp_sll_val_next(iterator, el_att)
returns true if the actual element is valid (i.e. iterator ont at end) moves the iterator to the next...
Definition cp_linked_list_input.F:1475
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_read_line
subroutine, public parser_read_line(parser, nline, at_end)
Read the next line from a logical unit "unit" (I/O node only). Skip (nline-1) lines and skip also all...
Definition cp_parser_methods.F:147
cp_parser_methods::parser_get_next_line
subroutine, public parser_get_next_line(parser, nline, at_end)
Read the next input line and broadcast the input information. Skip (nline-1) lines and skip also all ...
Definition cp_parser_methods.F:421
cp_parser_methods::parser_test_next_token
character(len=3) function, public parser_test_next_token(parser, string_length)
Test next input object.
Definition cp_parser_methods.F:691
cp_parser_methods::parser_search_string
subroutine, public parser_search_string(parser, string, ignore_case, found, line, begin_line, search_from_begin_of_file)
Search a string pattern in a file defined by its logical unit number "unit". A case sensitive search ...
Definition cp_parser_methods.F:786
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_rks_atom
integer, parameter, public do_rks_atom
Definition input_constants.F:159
input_constants::do_analytic
integer, parameter, public do_analytic
Definition input_constants.F:149
input_constants::sgp_pseudo
integer, parameter, public sgp_pseudo
Definition input_constants.F:174
input_constants::gth_pseudo
integer, parameter, public gth_pseudo
Definition input_constants.F:174
input_constants::ecp_pseudo
integer, parameter, public ecp_pseudo
Definition input_constants.F:174
input_constants::do_nonrel_atom
integer, parameter, public do_nonrel_atom
Definition input_constants.F:165
input_constants::no_conf
integer, parameter, public no_conf
Definition input_constants.F:180
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:811
input_constants::upf_pseudo
integer, parameter, public upf_pseudo
Definition input_constants.F:174
input_constants::contracted_gto
integer, parameter, public contracted_gto
Definition input_constants.F:153
input_constants::poly_conf
integer, parameter, public poly_conf
Definition input_constants.F:180
input_constants::no_pseudo
integer, parameter, public no_pseudo
Definition input_constants.F:174
input_constants::barrier_conf
integer, parameter, public barrier_conf
Definition input_constants.F:180
input_constants::do_numeric
integer, parameter, public do_numeric
Definition input_constants.F:149
input_constants::do_gapw_log
integer, parameter, public do_gapw_log
Definition input_constants.F:226
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:811
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:811
input_constants::do_semi_analytic
integer, parameter, public do_semi_analytic
Definition input_constants.F:149
input_constants::geometrical_gto
integer, parameter, public geometrical_gto
Definition input_constants.F:153
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:811
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:153
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:153
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_list_get
subroutine, public section_vals_list_get(section_vals, keyword_name, i_rep_section, list)
returns the requested list
Definition input_section_types.F:1156
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::val_get
subroutine, public val_get(val, has_l, has_i, has_r, has_lc, has_c, l_val, l_vals, i_val, i_vals, r_val, r_vals, c_val, c_vals, len_c, type_of_var, enum)
returns the stored values
Definition input_val_types.F:334
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
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::dfac
real(kind=dp), dimension(-1:2 *maxfac+1), parameter, public dfac
Definition mathconstants.F:61
mathconstants::rootpi
real(kind=dp), parameter, public rootpi
Definition mathconstants.F:114
mathconstants::fac
real(kind=dp), dimension(0:maxfac), parameter, public fac
Definition mathconstants.F:37
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
qs_grid_atom
Definition qs_grid_atom.F:8
qs_grid_atom::deallocate_grid_atom
subroutine, public deallocate_grid_atom(grid_atom)
Deallocate a Gaussian-type orbital (GTO) basis set data set.
Definition qs_grid_atom.F:105
qs_grid_atom::allocate_grid_atom
subroutine, public allocate_grid_atom(grid_atom)
Initialize components of the grid_atom_type structure.
Definition qs_grid_atom.F:73
qs_grid_atom::create_grid_atom
subroutine, public create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature)
...
Definition qs_grid_atom.F:183
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
string_utilities::remove_word
subroutine, public remove_word(string)
remove a word from a string (words are separated by white spaces)
Definition string_utilities.F:3275
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
atom_types::atom_basis_type
Provides all information about a basis set.
Definition atom_types.F:78
atom_types::atom_ecppot_type
Definition atom_types.F:133
atom_types::atom_gthpot_type
Provides all information about a pseudopotential.
Definition atom_types.F:98
atom_types::atom_hfx_type
Provides info about hartree-fock exchange (For now, we only support potentials that can be represente...
Definition atom_types.F:187
atom_types::atom_integrals
Definition atom_types.F:216
atom_types::atom_optimization_type
Information on optimization procedure.
Definition atom_types.F:283
atom_types::atom_orbitals
Holds atomic orbitals and energies.
Definition atom_types.F:237
atom_types::atom_p_type
Definition atom_types.F:323
atom_types::atom_potential_type
Definition atom_types.F:171
atom_types::atom_sgppot_type
Definition atom_types.F:149
atom_types::atom_state
Provides all information on states and occupation.
Definition atom_types.F:198
atom_types::atom_type
Provides all information about an atomic kind.
Definition atom_types.F:293
atom_types::eri
Holds atomic integrals.
Definition atom_types.F:212
atom_types::opgrid_type
Operator grids.
Definition atom_types.F:258
atom_types::opmat_type
Operator matrices.
Definition atom_types.F:251
atom_upf::atom_upfpot_type
Definition atom_upf.F:32
cp_linked_list_input::cp_sll_val_type
represent a single linked list that stores pointers to the elements
Definition cp_linked_list_input.F:341
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
input_val_types::val_type
a type to have a wrapper that stores any basic fortran type
Definition input_val_types.F:63
qs_grid_atom::grid_atom_type
Definition qs_grid_atom.F:44