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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 2000-2026 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 noise_scale = 100.0_dp
43 ! adaptive-tolerance ratchet state: the inner threshold of the previous
44 ! SCF step, carried across steps so that it may only tighten, and the
45 ! threshold the latest solve actually used (zero: EPS_ADAPT inactive)
46 REAL(kind=dp) :: eps_iter_prev = huge(1.0_dp), eps_iter_used = 0.0_dp
47 TYPE(cp_fm_type), POINTER :: h_block_mat => null(), h_block_vec => null(), &
48 matrix_z => null(), matrix_pz => null(), s_block_mat => null(), w_block_mat => null()
49 END TYPE davidson_type
50
51CONTAINS
52
53! **************************************************************************************************
54
55! **************************************************************************************************
56!> \brief creates one Davidson environment per solver channel: for Gamma-point
57!> runs a channel is a spin, for K-point runs it is (ikpoint,ispin)
58!> following the layout of qs_ot_channel_index.
59!> \param bdav_env ...
60!> \param nchannels number of channels (spins at Gamma, local kpoints*spins with K points)
61!> \param scf_section ...
62! **************************************************************************************************
63 SUBROUTINE block_davidson_env_create(bdav_env, nchannels, scf_section)
64
65 TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
66 INTEGER, INTENT(IN) :: nchannels
67 TYPE(section_vals_type), POINTER :: scf_section
68
69 INTEGER :: ichannel
70 TYPE(davidson_type) :: settings
71
72 cpassert(.NOT. ASSOCIATED(bdav_env))
73 ! the solver settings are channel independent, so they are read once and
74 ! then copied into every channel
75 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECONDITIONER", &
76 i_val=settings%prec_type)
77 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECOND_SOLVER", &
78 i_val=settings%solver_type)
79 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%ENERGY_GAP", &
80 r_val=settings%energy_gap)
81 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%NEW_PREC_EACH", &
82 i_val=settings%niter_new_prec)
83 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
84 i_val=settings%max_iter)
85 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
86 r_val=settings%eps_iter)
87 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%FIRST_PREC", &
88 i_val=settings%first_prec)
89 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%CONV_MOS_PERCENT", &
90 r_val=settings%conv_percent)
91 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%NOISE_SCALE", &
92 r_val=settings%noise_scale)
93 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%SPARSE_MOS", &
94 l_val=settings%use_sparse_mos)
95
96 ALLOCATE (bdav_env(nchannels))
97 DO ichannel = 1, nchannels
98 ! davidson_type has default initializers, so allocation leaves the
99 ! matrix pointers disassociated
100 bdav_env(ichannel) = settings
101
102 END DO
103
104 END SUBROUTINE block_davidson_env_create
105
106! **************************************************************************************************
107!> \brief ...
108!> \param bdav_env ...
109!> \param mo_coeff ...
110!> \param nao ...
111!> \param nmo ...
112! **************************************************************************************************
113 SUBROUTINE block_davidson_allocate(bdav_env, mo_coeff, nao, nmo)
114
115 TYPE(davidson_type) :: bdav_env
116 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
117 INTEGER, INTENT(IN) :: nao, nmo
118
119 CHARACTER(len=*), PARAMETER :: routinen = 'block_davidson_allocate'
120
121 INTEGER :: handle, nmox2
122 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
123
124 CALL timeset(routinen, handle)
125 NULLIFY (fm_struct_tmp)
126
127 nmox2 = 2*nmo
128
129 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nao, ncol_global=nmo, &
130 para_env=mo_coeff%matrix_struct%para_env, &
131 context=mo_coeff%matrix_struct%context)
132 NULLIFY (bdav_env%matrix_z, bdav_env%matrix_pz)
133 ALLOCATE (bdav_env%matrix_z, bdav_env%matrix_pz)
134 CALL cp_fm_create(bdav_env%matrix_z, fm_struct_tmp, name="Z_mat")
135 CALL cp_fm_create(bdav_env%matrix_pz, fm_struct_tmp, name="Z_mat")
136 CALL cp_fm_struct_release(fm_struct_tmp)
137
138 CALL timestop(handle)
139
140 END SUBROUTINE block_davidson_allocate
141
142! **************************************************************************************************
143!> \brief ...
144!> \param bdav_env ...
145! **************************************************************************************************
146 SUBROUTINE block_davidson_deallocate(bdav_env)
147
148 TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
149
150 INTEGER :: ichannel, nchannels
151
152 IF (ASSOCIATED(bdav_env)) THEN
153
154 nchannels = SIZE(bdav_env)
155 DO ichannel = 1, nchannels
156
157 ! K-point channels carry settings only (the complex scratch is local
158 ! to generate_extended_space_c), so the pointers may stay disassociated
159 IF (ASSOCIATED(bdav_env(ichannel)%matrix_z)) THEN
160 CALL cp_fm_release(bdav_env(ichannel)%matrix_z)
161 DEALLOCATE (bdav_env(ichannel)%matrix_z)
162 END IF
163 IF (ASSOCIATED(bdav_env(ichannel)%matrix_pz)) THEN
164 CALL cp_fm_release(bdav_env(ichannel)%matrix_pz)
165 DEALLOCATE (bdav_env(ichannel)%matrix_pz)
166 END IF
167 NULLIFY (bdav_env(ichannel)%matrix_z, bdav_env(ichannel)%matrix_pz)
168
169 END DO
170
171 END IF
172
173 END SUBROUTINE block_davidson_deallocate
174
175! **************************************************************************************************
176!> \brief ...
177!> \param bdav_env ...
178! **************************************************************************************************
179 SUBROUTINE block_davidson_release(bdav_env)
180
181 TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
182
183 INTEGER :: ispin, nspins
184
185 IF (ASSOCIATED(bdav_env)) THEN
186
187 nspins = SIZE(bdav_env)
188 DO ispin = 1, nspins
189
190 IF (ASSOCIATED(bdav_env(ispin)%matrix_z)) THEN
191 CALL cp_fm_release(bdav_env(ispin)%matrix_z)
192 CALL cp_fm_release(bdav_env(ispin)%matrix_pz)
193 DEALLOCATE (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
194 NULLIFY (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
195 END IF
196
197 END DO
198 DEALLOCATE (bdav_env)
199
200 END IF
201
202 END SUBROUTINE block_davidson_release
203
204END MODULE qs_block_davidson_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
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:355
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, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
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:1052
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_env_create
subroutine, public block_davidson_env_create(bdav_env, nchannels, scf_section)
creates one Davidson environment per solver channel: for Gamma-point runs a channel is a spin,...
Definition qs_block_davidson_types.F:64
qs_block_davidson_types::block_davidson_allocate
subroutine, public block_davidson_allocate(bdav_env, mo_coeff, nao, nmo)
...
Definition qs_block_davidson_types.F:114
qs_block_davidson_types::block_davidson_release
subroutine, public block_davidson_release(bdav_env)
...
Definition qs_block_davidson_types.F:180
qs_block_davidson_types::block_davidson_deallocate
subroutine, public block_davidson_deallocate(bdav_env)
...
Definition qs_block_davidson_types.F:147
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:114
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