Line data Source code
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 Routines used for Harris functional
10 : !> Kohn-Sham calculation
11 : !> \par History
12 : !> 10.2020 created
13 : !> \author Fabian Belleflamme
14 : ! **************************************************************************************************
15 : MODULE ec_methods
16 : USE cp_blacs_env, ONLY: cp_blacs_env_type
17 : USE cp_control_types, ONLY: dft_control_type
18 : USE cp_dbcsr_api, ONLY: dbcsr_init_p,&
19 : dbcsr_type,&
20 : dbcsr_type_no_symmetry
21 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template
22 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
23 : cp_fm_struct_release,&
24 : cp_fm_struct_type
25 : USE cp_fm_types, ONLY: cp_fm_get_info,&
26 : cp_fm_type
27 : USE cp_log_handling, ONLY: cp_to_string
28 : USE kinds, ONLY: dp
29 : USE message_passing, ONLY: mp_para_env_type
30 : USE qs_environment_types, ONLY: get_qs_env,&
31 : qs_environment_type,&
32 : set_qs_env
33 : USE qs_kind_types, ONLY: get_qs_kind_set,&
34 : qs_kind_type
35 : USE qs_matrix_pools, ONLY: mpools_release,&
36 : qs_matrix_pools_type
37 : USE qs_mo_types, ONLY: allocate_mo_set,&
38 : get_mo_set,&
39 : init_mo_set,&
40 : mo_set_type
41 : #include "./base/base_uses.f90"
42 :
43 : IMPLICIT NONE
44 :
45 : PRIVATE
46 :
47 : ! *** Global parameters ***
48 :
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_methods'
50 :
51 : PUBLIC :: ec_mos_init
52 :
53 : CONTAINS
54 :
55 : ! **************************************************************************************************
56 : !> \brief Allocate and initiate molecular orbitals environment
57 : !>
58 : !> \param qs_env ...
59 : !> \param matrix_s Used as template
60 : !> \param
61 : !>
62 : !> \par History
63 : !> 2020.10 created [Fabian Belleflamme]
64 : !> \author Fabian Belleflamme
65 : ! **************************************************************************************************
66 10 : SUBROUTINE ec_mos_init(qs_env, matrix_s)
67 : TYPE(qs_environment_type), POINTER :: qs_env
68 : TYPE(dbcsr_type) :: matrix_s
69 :
70 : CHARACTER(len=*), PARAMETER :: routineN = 'ec_mos_init'
71 :
72 : INTEGER :: handle, ispin, multiplicity, n_ao, &
73 : nelectron, nmo, nspins
74 : INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
75 : REAL(dp) :: maxocc
76 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
77 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
78 : TYPE(cp_fm_type), POINTER :: mo_coeff
79 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
80 : TYPE(dft_control_type), POINTER :: dft_control
81 10 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
82 : TYPE(mp_para_env_type), POINTER :: para_env
83 10 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
84 : TYPE(qs_matrix_pools_type), POINTER :: my_mpools
85 :
86 10 : CALL timeset(routineN, handle)
87 :
88 10 : NULLIFY (blacs_env, dft_control, mo_coeff, mo_coeff_b, mos, my_mpools, qs_kind_set)
89 :
90 : CALL get_qs_env(qs_env=qs_env, &
91 : dft_control=dft_control, &
92 : blacs_env=blacs_env, &
93 : qs_kind_set=qs_kind_set, &
94 : nelectron_spin=nelectron_spin, &
95 10 : para_env=para_env)
96 10 : nspins = dft_control%nspins
97 :
98 : ! Start setup
99 10 : CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
100 :
101 : ! the total number of electrons
102 10 : nelectron = nelectron - dft_control%charge
103 10 : multiplicity = dft_control%multiplicity
104 :
105 : ! setting maxocc and n_mo
106 10 : IF (dft_control%nspins == 1) THEN
107 10 : maxocc = 2.0_dp
108 10 : nelectron_spin(1) = nelectron
109 10 : nelectron_spin(2) = 0
110 10 : IF (MODULO(nelectron, 2) == 0) THEN
111 10 : n_mo(1) = nelectron/2
112 : ELSE
113 0 : n_mo(1) = INT(nelectron/2._dp) + 1
114 : END IF
115 10 : n_mo(2) = 0
116 : ELSE
117 0 : maxocc = 1.0_dp
118 :
119 : ! The simplist spin distribution is written here. Special cases will
120 : ! need additional user input
121 0 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
122 0 : CPABORT("LSD: try to use a different multiplicity")
123 : END IF
124 :
125 0 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
126 0 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
127 :
128 0 : IF (nelectron_spin(2) < 0) THEN
129 0 : CPABORT("LSD: too few electrons for this multiplicity")
130 : END IF
131 :
132 0 : n_mo(1) = nelectron_spin(1)
133 0 : n_mo(2) = nelectron_spin(2)
134 :
135 : END IF
136 :
137 : ! Allocate MO set
138 40 : ALLOCATE (mos(nspins))
139 20 : DO ispin = 1, nspins
140 : CALL allocate_mo_set(mo_set=mos(ispin), &
141 : nao=n_ao, &
142 : nmo=n_mo(ispin), &
143 : nelectron=nelectron_spin(ispin), &
144 : n_el_f=REAL(nelectron_spin(ispin), dp), &
145 : maxocc=maxocc, &
146 20 : flexible_electron_count=dft_control%relax_multiplicity)
147 : END DO
148 :
149 10 : CALL set_qs_env(qs_env, mos=mos)
150 :
151 : ! finish initialization of the MOs
152 10 : NULLIFY (mo_coeff, mo_coeff_b)
153 20 : DO ispin = 1, SIZE(mos)
154 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, mo_coeff_b=mo_coeff_b, &
155 10 : nmo=nmo, nao=n_ao)
156 :
157 10 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
158 : CALL cp_fm_struct_create(fm_struct, nrow_global=n_ao, &
159 : ncol_global=nmo, para_env=para_env, &
160 10 : context=blacs_env)
161 :
162 : CALL init_mo_set(mos(ispin), &
163 : fm_struct=fm_struct, &
164 10 : name="qs_env%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
165 10 : CALL cp_fm_struct_release(fm_struct)
166 : END IF
167 :
168 30 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
169 10 : CALL cp_fm_get_info(mos(ispin)%mo_coeff, ncol_global=nmo)
170 10 : CALL dbcsr_init_p(mos(ispin)%mo_coeff_b)
171 : CALL cp_dbcsr_m_by_n_from_row_template(mos(ispin)%mo_coeff_b, &
172 : template=matrix_s, &
173 : n=nmo, &
174 10 : sym=dbcsr_type_no_symmetry)
175 : END IF
176 : END DO
177 :
178 10 : CALL mpools_release(mpools=my_mpools)
179 :
180 10 : CALL timestop(handle)
181 :
182 20 : END SUBROUTINE ec_mos_init
183 :
184 : END MODULE ec_methods
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