Line data Source code
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 itrative
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 : ! **************************************************************************************************
18 : MODULE 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 :
46 : CONTAINS
47 :
48 : ! **************************************************************************************************
49 :
50 : ! **************************************************************************************************
51 : !> \brief ...
52 : !> \param bdav_env ...
53 : !> \param nspins ...
54 : !> \param scf_section ...
55 : ! **************************************************************************************************
56 12 : 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 12 : CPASSERT(.NOT. ASSOCIATED(bdav_env))
65 50 : ALLOCATE (bdav_env(nspins))
66 26 : DO ispin = 1, nspins
67 14 : NULLIFY (bdav_env(ispin)%H_block_mat)
68 14 : NULLIFY (bdav_env(ispin)%H_block_vec)
69 14 : NULLIFY (bdav_env(ispin)%S_block_mat)
70 14 : NULLIFY (bdav_env(ispin)%W_block_mat)
71 14 : NULLIFY (bdav_env(ispin)%matrix_z)
72 14 : NULLIFY (bdav_env(ispin)%matrix_pz)
73 :
74 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECONDITIONER", &
75 14 : i_val=bdav_env(ispin)%prec_type)
76 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECOND_SOLVER", &
77 14 : i_val=bdav_env(ispin)%solver_type)
78 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%ENERGY_GAP", &
79 14 : r_val=bdav_env(ispin)%energy_gap)
80 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%NEW_PREC_EACH", &
81 14 : i_val=bdav_env(ispin)%niter_new_prec)
82 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
83 14 : i_val=bdav_env(ispin)%max_iter)
84 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
85 14 : r_val=bdav_env(ispin)%eps_iter)
86 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%FIRST_PREC", &
87 14 : i_val=bdav_env(ispin)%first_prec)
88 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%CONV_MOS_PERCENT", &
89 14 : r_val=bdav_env(ispin)%conv_percent)
90 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%SPARSE_MOS", &
91 26 : l_val=bdav_env(ispin)%use_sparse_mos)
92 :
93 : END DO
94 :
95 12 : 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 18 : 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 18 : CALL timeset(routineN, handle)
116 18 : NULLIFY (fm_struct_tmp)
117 :
118 18 : 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 18 : context=mo_coeff%matrix_struct%context)
123 18 : NULLIFY (bdav_env%matrix_z, bdav_env%matrix_pz)
124 18 : ALLOCATE (bdav_env%matrix_z, bdav_env%matrix_pz)
125 18 : CALL cp_fm_create(bdav_env%matrix_z, fm_struct_tmp, name="Z_mat")
126 18 : CALL cp_fm_create(bdav_env%matrix_pz, fm_struct_tmp, name="Z_mat")
127 18 : CALL cp_fm_struct_release(fm_struct_tmp)
128 :
129 18 : CALL timestop(handle)
130 :
131 18 : END SUBROUTINE block_davidson_allocate
132 :
133 : ! **************************************************************************************************
134 : !> \brief ...
135 : !> \param bdav_env ...
136 : ! **************************************************************************************************
137 16 : SUBROUTINE block_davidson_deallocate(bdav_env)
138 :
139 : TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
140 :
141 : INTEGER :: ispin, nspins
142 :
143 16 : IF (ASSOCIATED(bdav_env)) THEN
144 :
145 16 : nspins = SIZE(bdav_env)
146 34 : DO ispin = 1, nspins
147 :
148 18 : CALL cp_fm_release(bdav_env(ispin)%matrix_z)
149 18 : CALL cp_fm_release(bdav_env(ispin)%matrix_pz)
150 18 : DEALLOCATE (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
151 34 : NULLIFY (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
152 :
153 : END DO
154 :
155 : END IF
156 :
157 16 : END SUBROUTINE block_davidson_deallocate
158 :
159 : ! **************************************************************************************************
160 : !> \brief ...
161 : !> \param bdav_env ...
162 : ! **************************************************************************************************
163 12 : SUBROUTINE block_davidson_release(bdav_env)
164 :
165 : TYPE(davidson_type), DIMENSION(:), POINTER :: bdav_env
166 :
167 : INTEGER :: ispin, nspins
168 :
169 12 : IF (ASSOCIATED(bdav_env)) THEN
170 :
171 12 : nspins = SIZE(bdav_env)
172 26 : DO ispin = 1, nspins
173 :
174 26 : IF (ASSOCIATED(bdav_env(ispin)%matrix_z)) THEN
175 0 : CALL cp_fm_release(bdav_env(ispin)%matrix_z)
176 0 : CALL cp_fm_release(bdav_env(ispin)%matrix_pz)
177 0 : DEALLOCATE (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
178 0 : NULLIFY (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
179 : END IF
180 :
181 : END DO
182 12 : DEALLOCATE (bdav_env)
183 :
184 : END IF
185 :
186 12 : END SUBROUTINE block_davidson_release
187 :
188 0 : END MODULE qs_block_davidson_types
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