Line data Source code
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 Routines for the calculation of wannier states
10 : !> \author Alin M Elena
11 : ! **************************************************************************************************
12 : MODULE wannier_states
13 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
14 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
15 : cp_fm_struct_release,&
16 : cp_fm_struct_type
17 : USE cp_fm_types, ONLY: cp_fm_create,&
18 : cp_fm_get_element,&
19 : cp_fm_get_info,&
20 : cp_fm_release,&
21 : cp_fm_to_fm,&
22 : cp_fm_type
23 : USE cp_log_handling, ONLY: cp_get_default_logger,&
24 : cp_logger_get_default_io_unit,&
25 : cp_logger_type
26 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
27 : cp_print_key_unit_nr
28 : USE cp_units, ONLY: cp_unit_from_cp2k
29 : USE dbcsr_api, ONLY: dbcsr_type
30 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
31 : section_vals_type,&
32 : section_vals_val_get
33 : USE kinds, ONLY: default_string_length,&
34 : dp
35 : USE message_passing, ONLY: mp_para_env_type
36 : USE parallel_gemm_api, ONLY: parallel_gemm
37 : USE qs_environment_types, ONLY: get_qs_env,&
38 : qs_environment_type
39 : USE wannier_states_types, ONLY: wannier_centres_type
40 : !!!! this ones are needed to mapping
41 : #include "./base/base_uses.f90"
42 :
43 : IMPLICIT NONE
44 :
45 : PRIVATE
46 :
47 : ! *** Global parameters ***
48 :
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'wannier_states'
50 :
51 : LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE.
52 :
53 : ! *** Public subroutines ***
54 :
55 : PUBLIC :: construct_wannier_states
56 :
57 : CONTAINS
58 :
59 : ! **************************************************************************************************
60 : !> \brief constructs wannier states. mo_localized should not be overwritten!
61 : !> \param mo_localized ...
62 : !> \param Hks ...
63 : !> \param qs_env ...
64 : !> \param loc_print_section ...
65 : !> \param WannierCentres ...
66 : !> \param ns ...
67 : !> \param states ...
68 : ! **************************************************************************************************
69 32 : SUBROUTINE construct_wannier_states(mo_localized, &
70 : Hks, qs_env, loc_print_section, WannierCentres, ns, states)
71 :
72 : TYPE(cp_fm_type), INTENT(in) :: mo_localized
73 : TYPE(dbcsr_type), POINTER :: Hks
74 : TYPE(qs_environment_type), POINTER :: qs_env
75 : TYPE(section_vals_type), POINTER :: loc_print_section
76 : TYPE(wannier_centres_type), INTENT(INOUT) :: WannierCentres
77 : INTEGER, INTENT(IN) :: ns
78 : INTEGER, INTENT(IN), POINTER :: states(:)
79 :
80 : CHARACTER(len=*), PARAMETER :: routineN = 'construct_wannier_states'
81 :
82 : CHARACTER(default_string_length) :: unit_str
83 : INTEGER :: handle, i, iproc, ncol_global, nproc, &
84 : nrow_global, nstates(2), output_unit, &
85 : unit_mat
86 : REAL(KIND=dp) :: unit_conv
87 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
88 : TYPE(cp_fm_type) :: b, c, d
89 : TYPE(cp_logger_type), POINTER :: logger
90 : TYPE(mp_para_env_type), POINTER :: para_env
91 : TYPE(section_vals_type), POINTER :: print_key
92 :
93 : !-----------------------------------------------------------------------
94 : !-----------------------------------------------------------------------
95 :
96 16 : CALL timeset(routineN, handle)
97 16 : NULLIFY (logger, para_env)
98 :
99 16 : CALL get_qs_env(qs_env, para_env=para_env)
100 16 : nproc = para_env%num_pe
101 :
102 16 : logger => cp_get_default_logger()
103 16 : output_unit = cp_logger_get_default_io_unit(logger)
104 : CALL cp_fm_get_info(mo_localized, &
105 : ncol_global=ncol_global, &
106 16 : nrow_global=nrow_global)
107 :
108 16 : nstates(1) = ns
109 16 : nstates(2) = para_env%mepos
110 16 : iproc = nstates(2)
111 16 : NULLIFY (fm_struct_tmp, print_key)
112 :
113 16 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
114 16 : CALL section_vals_val_get(print_key, "UNIT", c_val=unit_str)
115 16 : unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
116 :
117 : CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_global, &
118 : ncol_global=1, &
119 : para_env=mo_localized%matrix_struct%para_env, &
120 16 : context=mo_localized%matrix_struct%context)
121 :
122 16 : CALL cp_fm_create(b, fm_struct_tmp, name="b")
123 16 : CALL cp_fm_create(c, fm_struct_tmp, name="c")
124 :
125 16 : CALL cp_fm_struct_release(fm_struct_tmp)
126 :
127 : CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=1, ncol_global=1, &
128 : para_env=mo_localized%matrix_struct%para_env, &
129 16 : context=mo_localized%matrix_struct%context)
130 :
131 16 : CALL cp_fm_create(d, fm_struct_tmp, name="d")
132 16 : CALL cp_fm_struct_release(fm_struct_tmp)
133 :
134 132 : WannierCentres%WannierHamDiag = 0.0_dp
135 : ! try to print the matrix
136 :
137 : unit_mat = cp_print_key_unit_nr(logger, loc_print_section, &
138 : "WANNIER_STATES", extension=".whks", &
139 16 : ignore_should_output=.FALSE.)
140 16 : IF (unit_mat > 0) THEN
141 8 : WRITE (unit_mat, '(a16,1(i0,1x))') "Wannier states: ", ns
142 8 : WRITE (unit_mat, '(a16)') "#No x y z energy "
143 : END IF
144 132 : DO i = 1, ns
145 116 : CALL cp_fm_to_fm(mo_localized, b, 1, states(i), 1)
146 116 : CALL cp_dbcsr_sm_fm_multiply(Hks, b, c, 1)
147 : CALL parallel_gemm('T', 'N', 1, 1, nrow_global, 1.0_dp, &
148 116 : b, c, 0.0_dp, d)
149 116 : CALL cp_fm_get_element(d, 1, 1, WannierCentres%WannierHamDiag(i))
150 : ! if (iproc==para_env%mepos) WRITE(unit_mat,'(f16.8,2x)', advance='no')WannierCentres%WannierHamDiag(i)
151 174 : IF (unit_mat > 0) WRITE (unit_mat, '(i0,1x,4(f16.8,2x))') states(i), &
152 306 : WannierCentres%centres(1:3, states(i))*unit_conv, WannierCentres%WannierHamDiag(states(i))
153 : END DO
154 :
155 16 : IF (unit_mat > 0) WRITE (unit_mat, *)
156 : CALL cp_print_key_finished_output(unit_mat, logger, loc_print_section, &
157 16 : "WANNIER_STATES")
158 16 : IF (output_unit > 0) THEN
159 8 : WRITE (output_unit, *) ""
160 8 : WRITE (output_unit, *) "NUMBER OF Wannier STATES ", ns
161 8 : WRITE (output_unit, *) "ENERGY original MO-index"
162 66 : DO i = 1, ns
163 66 : WRITE (output_unit, '(f16.8,2x,i0)') WannierCentres%WannierHamDiag(i), states(i)
164 : END DO
165 : END IF
166 16 : CALL cp_fm_release(b)
167 16 : CALL cp_fm_release(c)
168 16 : CALL cp_fm_release(d)
169 16 : CALL timestop(handle)
170 16 : END SUBROUTINE construct_wannier_states
171 :
172 : END MODULE wannier_states
173 :
|
