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qs_integral_utils.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Some utility functions for the calculation of integrals
10 !> \par History
11 !> JGH: initial version
12 !> \author JGH (10.07.2014)
13 ! **************************************************************************************************
14 MODULE qs_integral_utils
15 
16  USE basis_set_types, ONLY: gto_basis_set_p_type,&
17  gto_basis_set_type
18  USE orbital_pointers, ONLY: init_orbital_pointers
19  USE qs_kind_types, ONLY: get_qs_kind,&
20  get_qs_kind_set,&
21  qs_kind_type
22 #include "./base/base_uses.f90"
23 
24  IMPLICIT NONE
25 
26  PRIVATE
27 
28 ! *** Global parameters ***
29 
30  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_integral_utils'
31 
32 ! *** Interfaces ***
33 
34  INTERFACE get_memory_usage
35  MODULE PROCEDURE get_memory_usage_a, get_memory_usage_ab, &
36  get_memory_usage_abc, get_memory_usage_abcd
37  END INTERFACE
38 
39 ! *** Public subroutines ***
40 
41  PUBLIC :: get_memory_usage, basis_set_list_setup
42 
43 CONTAINS
44 
45 ! **************************************************************************************************
46 !> \brief Return the maximum memory usage in integral calculations
47 !> \param qs_kind_set The info for all atomic kinds
48 !> \param basis_type_a Type of basis
49 !> \return Result
50 ! **************************************************************************************************
51  FUNCTION get_memory_usage_a(qs_kind_set, basis_type_a) RESULT(ldmem)
52 
53  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
54  CHARACTER(LEN=*), INTENT(IN) :: basis_type_a
55  INTEGER :: ldmem
56 
57  INTEGER :: maxc, maxl, maxs
58 
59  CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
60  maxco=maxc, maxlgto=maxl, maxsgf=maxs, &
61  basis_type=basis_type_a)
62  ldmem = max(maxc, maxs)
63 
64  CALL init_orbital_pointers(maxl + 2)
65 
66  END FUNCTION get_memory_usage_a
67 
68 ! **************************************************************************************************
69 !> \brief Return the maximum memory usage in integral calculations
70 !> \param qs_kind_set The info for all atomic kinds
71 !> \param basis_type_a Type of basis
72 !> \param basis_type_b Type of basis
73 !> \return Result
74 ! **************************************************************************************************
75  FUNCTION get_memory_usage_ab(qs_kind_set, basis_type_a, basis_type_b) RESULT(ldmem)
76 
77  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
78  CHARACTER(LEN=*), INTENT(IN) :: basis_type_a, basis_type_b
79  INTEGER :: ldmem
80 
81  INTEGER :: lda, ldb
82 
83  lda = get_memory_usage_a(qs_kind_set, basis_type_a)
84  ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
85  ldmem = max(lda, ldb)
86 
87  END FUNCTION get_memory_usage_ab
88 
89 ! **************************************************************************************************
90 !> \brief Return the maximum memory usage in integral calculations
91 !> \param qs_kind_set The info for all atomic kinds
92 !> \param basis_type_a Type of basis
93 !> \param basis_type_b Type of basis
94 !> \param basis_type_c Type of basis
95 !> \return Result
96 ! **************************************************************************************************
97  FUNCTION get_memory_usage_abc(qs_kind_set, basis_type_a, &
98  basis_type_b, basis_type_c) RESULT(ldmem)
99 
100  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
101  CHARACTER(LEN=*), INTENT(IN) :: basis_type_a, basis_type_b, basis_type_c
102  INTEGER :: ldmem
103 
104  INTEGER :: lda, ldb, ldc
105 
106  lda = get_memory_usage_a(qs_kind_set, basis_type_a)
107  ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
108  ldc = get_memory_usage_a(qs_kind_set, basis_type_c)
109  ldmem = max(lda, ldb, ldc)
110 
111  END FUNCTION get_memory_usage_abc
112 
113 ! **************************************************************************************************
114 !> \brief Return the maximum memory usage in integral calculations
115 !> \param qs_kind_set The info for all atomic kinds
116 !> \param basis_type_a Type of basis
117 !> \param basis_type_b Type of basis
118 !> \param basis_type_c Type of basis
119 !> \param basis_type_d Type of basis
120 !> \return Result
121 ! **************************************************************************************************
122  FUNCTION get_memory_usage_abcd(qs_kind_set, basis_type_a, &
123  basis_type_b, basis_type_c, basis_type_d) RESULT(ldmem)
124 
125  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
126  CHARACTER(LEN=*), INTENT(IN) :: basis_type_a, basis_type_b, &
127  basis_type_c, basis_type_d
128  INTEGER :: ldmem
129 
130  INTEGER :: lda, ldb, ldc, ldd
131 
132  lda = get_memory_usage_a(qs_kind_set, basis_type_a)
133  ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
134  ldc = get_memory_usage_a(qs_kind_set, basis_type_c)
135  ldd = get_memory_usage_a(qs_kind_set, basis_type_d)
136  ldmem = max(lda, ldb, ldc, ldd)
137 
138  END FUNCTION get_memory_usage_abcd
139 
140 ! **************************************************************************************************
141 
142 ! **************************************************************************************************
143 !> \brief Set up an easy accessible list of the basis sets for all kinds
144 !> \param basis_set_list The basis set list
145 !> \param basis_type ...
146 !> \param qs_kind_set Kind information, the basis is used
147 ! **************************************************************************************************
148  SUBROUTINE basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
149 
150  TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_set_list
151  CHARACTER(len=*), INTENT(IN) :: basis_type
152  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
153 
154  INTEGER :: ikind
155  TYPE(gto_basis_set_type), POINTER :: basis_set
156  TYPE(qs_kind_type), POINTER :: qs_kind
157 
158  ! set up basis sets
159  DO ikind = 1, SIZE(qs_kind_set)
160  qs_kind => qs_kind_set(ikind)
161  CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, &
162  basis_type=basis_type)
163  NULLIFY (basis_set_list(ikind)%gto_basis_set)
164  IF (ASSOCIATED(basis_set)) basis_set_list(ikind)%gto_basis_set => basis_set
165  END DO
166 
167  END SUBROUTINE basis_set_list_setup
168 
169 ! **************************************************************************************************
170 
171 END MODULE qs_integral_utils
172 
basis_set_types
Definition: basis_set_types.F:15
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition: orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition: orbital_pointers.F:253
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition: qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition: qs_integral_utils.F:149
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition: qs_kind_types.F:864