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qs_block_davidson_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 module that contains the algorithms to perform an iterative
10!> diagonalization by the block-Davidson approach
11!> P. Blaha, et al J. Comp. Physics, 229, (2010), 453-460
12!> \Iterative diagonalization in augmented plane wave based
13!> methods in electronic structure calculations\
14!> \par History
15!> 05.2011 created [MI]
16!> \author MI
17! **************************************************************************************************
18MODULE qs_block_davidson_types
19
20 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
21 cp_fm_struct_release,&
22 cp_fm_struct_type
23 USE cp_fm_types, ONLY: cp_fm_create,&
24 cp_fm_release,&
25 cp_fm_type
26 USE input_section_types, ONLY: section_vals_type,&
27 section_vals_val_get
28 USE kinds, ONLY: dp
29#include "./base/base_uses.f90"
30
31 IMPLICIT NONE
32 PRIVATE
33 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_block_davidson_types'
34
35 PUBLIC :: block_davidson_allocate, block_davidson_deallocate, block_davidson_release, &
36 block_davidson_env_create, davidson_type
37
38 TYPE davidson_type
39 INTEGER :: max_iter = -1, prec_type = -1, solver_type = -1, niter_new_prec = -1, first_prec = -1
40 LOGICAL :: use_sparse_mos = .false.
41 REAL(kind=dp) :: conv_percent = -1.0_dp, energy_gap = -1.0_dp, eps_iter = -1.0_dp
42 TYPE(cp_fm_type), POINTER :: h_block_mat => null(), h_block_vec => null(), &
43 matrix_z => null(), matrix_pz => null(), s_block_mat => null(), w_block_mat => null()
44 END TYPE davidson_type
45
46CONTAINS
47
48! **************************************************************************************************
49
50! **************************************************************************************************
51!> \brief ...
52!> \param bdav_env ...
53!> \param nspins ...
54!> \param scf_section ...
55! **************************************************************************************************
56 SUBROUTINE block_davidson_env_create(bdav_env, nspins, scf_section)
57
58 TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
59 INTEGER, INTENT(IN) :: nspins
60 TYPE(section_vals_type), POINTER :: scf_section
61
62 INTEGER :: ispin
63
64 cpassert(.NOT. ASSOCIATED(bdav_env))
65 ALLOCATE (bdav_env(nspins))
66 DO ispin = 1, nspins
67 NULLIFY (bdav_env(ispin)%H_block_mat)
68 NULLIFY (bdav_env(ispin)%H_block_vec)
69 NULLIFY (bdav_env(ispin)%S_block_mat)
70 NULLIFY (bdav_env(ispin)%W_block_mat)
71 NULLIFY (bdav_env(ispin)%matrix_z)
72 NULLIFY (bdav_env(ispin)%matrix_pz)
73
74 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECONDITIONER", &
75 i_val=bdav_env(ispin)%prec_type)
76 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECOND_SOLVER", &
77 i_val=bdav_env(ispin)%solver_type)
78 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%ENERGY_GAP", &
79 r_val=bdav_env(ispin)%energy_gap)
80 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%NEW_PREC_EACH", &
81 i_val=bdav_env(ispin)%niter_new_prec)
82 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
83 i_val=bdav_env(ispin)%max_iter)
84 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
85 r_val=bdav_env(ispin)%eps_iter)
86 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%FIRST_PREC", &
87 i_val=bdav_env(ispin)%first_prec)
88 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%CONV_MOS_PERCENT", &
89 r_val=bdav_env(ispin)%conv_percent)
90 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%SPARSE_MOS", &
91 l_val=bdav_env(ispin)%use_sparse_mos)
92
93 END DO
94
95 END SUBROUTINE block_davidson_env_create
96
97! **************************************************************************************************
98!> \brief ...
99!> \param bdav_env ...
100!> \param mo_coeff ...
101!> \param nao ...
102!> \param nmo ...
103! **************************************************************************************************
104 SUBROUTINE block_davidson_allocate(bdav_env, mo_coeff, nao, nmo)
105
106 TYPE(davidson_type) :: bdav_env
107 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
108 INTEGER, INTENT(IN) :: nao, nmo
109
110 CHARACTER(len=*), PARAMETER :: routinen = 'block_davidson_allocate'
111
112 INTEGER :: handle, nmox2
113 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
114
115 CALL timeset(routinen, handle)
116 NULLIFY (fm_struct_tmp)
117
118 nmox2 = 2*nmo
119
120 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nao, ncol_global=nmo, &
121 para_env=mo_coeff%matrix_struct%para_env, &
122 context=mo_coeff%matrix_struct%context)
123 NULLIFY (bdav_env%matrix_z, bdav_env%matrix_pz)
124 ALLOCATE (bdav_env%matrix_z, bdav_env%matrix_pz)
125 CALL cp_fm_create(bdav_env%matrix_z, fm_struct_tmp, name="Z_mat")
126 CALL cp_fm_create(bdav_env%matrix_pz, fm_struct_tmp, name="Z_mat")
127 CALL cp_fm_struct_release(fm_struct_tmp)
128
129 CALL timestop(handle)
130
131 END SUBROUTINE block_davidson_allocate
132
133! **************************************************************************************************
134!> \brief ...
135!> \param bdav_env ...
136! **************************************************************************************************
137 SUBROUTINE block_davidson_deallocate(bdav_env)
138
139 TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
140
141 INTEGER :: ispin, nspins
142
143 IF (ASSOCIATED(bdav_env)) THEN
144
145 nspins = SIZE(bdav_env)
146 DO ispin = 1, nspins
147
148 CALL cp_fm_release(bdav_env(ispin)%matrix_z)
149 CALL cp_fm_release(bdav_env(ispin)%matrix_pz)
150 DEALLOCATE (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
151 NULLIFY (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
152
153 END DO
154
155 END IF
156
157 END SUBROUTINE block_davidson_deallocate
158
159! **************************************************************************************************
160!> \brief ...
161!> \param bdav_env ...
162! **************************************************************************************************
163 SUBROUTINE block_davidson_release(bdav_env)
164
165 TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
166
167 INTEGER :: ispin, nspins
168
169 IF (ASSOCIATED(bdav_env)) THEN
170
171 nspins = SIZE(bdav_env)
172 DO ispin = 1, nspins
173
174 IF (ASSOCIATED(bdav_env(ispin)%matrix_z)) THEN
175 CALL cp_fm_release(bdav_env(ispin)%matrix_z)
176 CALL cp_fm_release(bdav_env(ispin)%matrix_pz)
177 DEALLOCATE (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
178 NULLIFY (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
179 END IF
180
181 END DO
182 DEALLOCATE (bdav_env)
183
184 END IF
185
186 END SUBROUTINE block_davidson_release
187
188END MODULE qs_block_davidson_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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_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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
qs_block_davidson_types
module that contains the algorithms to perform an iterative diagonalization by the block-Davidson app...
Definition qs_block_davidson_types.F:18
qs_block_davidson_types::block_davidson_allocate
subroutine, public block_davidson_allocate(bdav_env, mo_coeff, nao, nmo)
...
Definition qs_block_davidson_types.F:105
qs_block_davidson_types::block_davidson_release
subroutine, public block_davidson_release(bdav_env)
...
Definition qs_block_davidson_types.F:164
qs_block_davidson_types::block_davidson_deallocate
subroutine, public block_davidson_deallocate(bdav_env)
...
Definition qs_block_davidson_types.F:138
qs_block_davidson_types::block_davidson_env_create
subroutine, public block_davidson_env_create(bdav_env, nspins, scf_section)
...
Definition qs_block_davidson_types.F:57
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
qs_block_davidson_types::davidson_type
Definition qs_block_davidson_types.F:38