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 manage control variables for the maximum overlap method
10 : ! **************************************************************************************************
11 : MODULE 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 :
36 : CONTAINS
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 19681 : SUBROUTINE create_mom_section(section)
52 : TYPE(section_type), POINTER :: section
53 :
54 : TYPE(keyword_type), POINTER :: keyword
55 :
56 19681 : 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 59043 : citations=(/Gilbert2008, Barca2018/))
67 :
68 19681 : 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 19681 : lone_keyword_l_val=.TRUE.)
76 19681 : CALL section_add_keyword(section, keyword)
77 19681 : 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 19681 : enum_i_vals=(/momtype_mom, momtype_imom/))
88 19681 : CALL section_add_keyword(section, keyword)
89 19681 : 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 19681 : usage="START_ITER 2")
101 19681 : CALL section_add_keyword(section, keyword)
102 19681 : 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 19681 : usage="DEOCC_ALPHA 10 11 ...")
112 19681 : CALL section_add_keyword(section, keyword)
113 19681 : 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 19681 : usage="DEOCC_BETA 10 11 ...")
123 19681 : CALL section_add_keyword(section, keyword)
124 19681 : 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 19681 : usage="OCC_ALPHA 12 15 ...")
134 19681 : CALL section_add_keyword(section, keyword)
135 19681 : 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 19681 : usage="OCC_BETA 12 15 ...")
145 19681 : CALL section_add_keyword(section, keyword)
146 19681 : 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 19681 : enum_i_vals=(/momproj_norm, momproj_sum/))
156 19681 : CALL section_add_keyword(section, keyword)
157 19681 : CALL keyword_release(keyword)
158 :
159 19681 : END SUBROUTINE create_mom_section
160 :
161 : END MODULE qs_mom_types
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