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qs_mom_types.F
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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 manage control variables for the maximum overlap method
10! **************************************************************************************************
11MODULE qs_mom_types
12 USE bibliography, ONLY: barca2018,&
13 gilbert2008
14 USE input_constants, ONLY: momproj_norm,&
15 momproj_sum,&
16 momtype_imom,&
17 momtype_mom
18 USE input_keyword_types, ONLY: keyword_create,&
19 keyword_release,&
20 keyword_type
21 USE input_section_types, ONLY: section_add_keyword,&
22 section_create,&
23 section_type
24 USE input_val_types, ONLY: integer_t
25 USE string_utilities, ONLY: s2a
26#include "./base/base_uses.f90"
27
28 IMPLICIT NONE
29
30 PRIVATE
31
32 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mom_types'
33
34 PUBLIC :: create_mom_section
35
36CONTAINS
37
38! **************************************************************************************************
39!> \brief Create CP2K input section for variable occupancy using the Maximum
40!> Overlap Method. Only with diagonalization methods, i.e. not with OT
41!> \param section section to create
42!> \date 20.06.2013
43!> \par History
44!> 06.2013 created [MattW]
45!> 01.2016 (DE)OCC_ALPHA and (DE)OCC_BETA keywords accept a list of
46!> molecular orbitals. Added two extra keywords: START_ITER
47!> and PROJ_FORMULA [Sergey Chulkov]
48!> \author MattW
49!> \version 1.0
50! **************************************************************************************************
51 SUBROUTINE create_mom_section(section)
52 TYPE(section_type), POINTER :: section
53
54 TYPE(keyword_type), POINTER :: keyword
55
56 cpassert(.NOT. ASSOCIATED(section))
57
58 CALL section_create(section, __location__, &
59 name="MOM", &
60 description="Define type and parameters for the maximum overlap method (MOM) "// &
61 "to determine orbital occupancies. "// &
62 "The MOM procedures activated by this section are only active for diagonalization "// &
63 "methods, i.e. not with minimization methods based on OT. "// &
64 "Incompatible with core-level excitation spectra (XAS).", &
65 n_keywords=8, n_subsections=0, repeats=.false., &
66 citations=(/gilbert2008, barca2018/))
67
68 NULLIFY (keyword)
69
70 CALL keyword_create(keyword, __location__, &
71 name="_SECTION_PARAMETERS_", &
72 description="Controls the activation of the MOM procedure", &
73 usage="MOM ON", &
74 default_l_val=.false., &
75 lone_keyword_l_val=.true.)
76 CALL section_add_keyword(section, keyword)
77 CALL keyword_release(keyword)
78
79 CALL keyword_create(keyword, __location__, name="MOM_TYPE", &
80 description="Revision of the maximum overlap method to be used", &
81 usage="MOM_TYPE mom", default_i_val=momtype_mom, &
82 enum_c_vals=s2a("MOM", "IMOM"), &
83 enum_desc=s2a( &
84 "Originally proposed MOM protocol which uses molecular orbitals"// &
85 " from the previous SCF cycle as reference", &
86 "Initial-MOM which uses molecular orbitals of the initial guess as reference"), &
87 enum_i_vals=(/momtype_mom, momtype_imom/))
88 CALL section_add_keyword(section, keyword)
89 CALL keyword_release(keyword)
90
91 CALL keyword_create(keyword, __location__, &
92 name="START_ITER", &
93 description="SCF iteration cycle to start the MOM procedure. "// &
94 "Could be used for ground state calculations only "// &
95 "in order to stabilise oscillating SCF iterations", &
96 repeats=.false., &
97 n_var=1, &
98 type_of_var=integer_t, &
99 default_i_val=0, &
100 usage="START_ITER 2")
101 CALL section_add_keyword(section, keyword)
102 CALL keyword_release(keyword)
103
104 CALL keyword_create(keyword, __location__, &
105 name="DEOCC_ALPHA", &
106 description="Alpha orbitals to be deoccupied", &
107 repeats=.false., &
108 n_var=-1, &
109 type_of_var=integer_t, &
110 default_i_val=0, &
111 usage="DEOCC_ALPHA 10 11 ...")
112 CALL section_add_keyword(section, keyword)
113 CALL keyword_release(keyword)
114
115 CALL keyword_create(keyword, __location__, &
116 name="DEOCC_BETA", &
117 description="Beta orbitals to be deoccupied", &
118 repeats=.false., &
119 n_var=-1, &
120 type_of_var=integer_t, &
121 default_i_val=0, &
122 usage="DEOCC_BETA 10 11 ...")
123 CALL section_add_keyword(section, keyword)
124 CALL keyword_release(keyword)
125
126 CALL keyword_create(keyword, __location__, &
127 name="OCC_ALPHA", &
128 description="Alpha orbitals to be occupied", &
129 repeats=.false., &
130 n_var=-1, &
131 type_of_var=integer_t, &
132 default_i_val=0, &
133 usage="OCC_ALPHA 12 15 ...")
134 CALL section_add_keyword(section, keyword)
135 CALL keyword_release(keyword)
136
137 CALL keyword_create(keyword, __location__, &
138 name="OCC_BETA", &
139 description="Beta orbitals to be occupied", &
140 repeats=.false., &
141 n_var=-1, &
142 type_of_var=integer_t, &
143 default_i_val=0, &
144 usage="OCC_BETA 12 15 ...")
145 CALL section_add_keyword(section, keyword)
146 CALL keyword_release(keyword)
147
148 CALL keyword_create(keyword, __location__, name="PROJ_FORMULA", &
149 description="Projection formula to be used", &
150 usage="PROJ_FORMULA norm", default_i_val=momproj_norm, &
151 enum_c_vals=s2a("NORM", "SUM"), &
152 enum_desc=s2a( &
153 "The one which ignores the phase of molecular orbitals: proj_j = \sqrt(\sum_i overlap(i, j)^2)", &
154 "The one proposed in the original paper: proj_j = |\sum_i overlap(i, j)|"), &
155 enum_i_vals=(/momproj_norm, momproj_sum/))
156 CALL section_add_keyword(section, keyword)
157 CALL keyword_release(keyword)
158
159 END SUBROUTINE create_mom_section
160
161END MODULE qs_mom_types
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::barca2018
integer, save, public barca2018
Definition bibliography.F:43
bibliography::gilbert2008
integer, save, public gilbert2008
Definition bibliography.F:43
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::momproj_norm
integer, parameter, public momproj_norm
Definition input_constants.F:213
input_constants::momtype_mom
integer, parameter, public momtype_mom
Definition input_constants.F:217
input_constants::momproj_sum
integer, parameter, public momproj_sum
Definition input_constants.F:213
input_constants::momtype_imom
integer, parameter, public momtype_imom
Definition input_constants.F:217
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
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_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:504
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
qs_mom_types
manage control variables for the maximum overlap method
Definition qs_mom_types.F:11
qs_mom_types::create_mom_section
subroutine, public create_mom_section(section)
Create CP2K input section for variable occupancy using the Maximum Overlap Method....
Definition qs_mom_types.F:52
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102