(git:1155b05)
Loading...
Searching...
No Matches
input_cp2k_projection_rtp.F
Go to the documentation of this file.
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 function that builds the projection of MO in RTP section of the input
10!> \author Guillaume Le Breton 04.2023
11! **************************************************************************************************
12MODULE input_cp2k_projection_rtp
13
14 USE cp_output_handling, ONLY: cp_print_key_section_create
15 USE input_keyword_types, ONLY: keyword_create,&
16 keyword_release,&
17 keyword_type
18 USE input_section_types, ONLY: section_add_keyword,&
19 section_add_subsection,&
20 section_create,&
21 section_release,&
22 section_type
23 USE input_val_types, ONLY: integer_t
24#include "./base/base_uses.f90"
25
26 IMPLICIT NONE
27 PRIVATE
28
29 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_projection_rtp'
30
31 PUBLIC :: create_projection_rtp_section
32
33CONTAINS
34
35! **************************************************************************************************
36!> \brief creates the section for time dependent projection of the MOs
37!> \param section ...
38!> \author Guillaume Le Breton
39! **************************************************************************************************
40 SUBROUTINE create_projection_rtp_section(section)
41 TYPE(section_type), POINTER :: section
42
43 TYPE(keyword_type), POINTER :: keyword
44 TYPE(section_type), POINTER :: subsection
45
46 cpassert(.NOT. ASSOCIATED(section))
47 CALL section_create(section, __location__, name="PROJECTION_MO", &
48 description="Projects the Time Dependent (TD) MO "// &
49 "coefficients to reference ones. You can define "// &
50 "several sections like this to project the TD-MOs "// &
51 "on different reference MOs. Note that each section "// &
52 "projects from one spin of the TD MOs (TD_MO_INDEX) to "// &
53 "one spin of the reference MOs (REF_MO_INDEX).", &
54 n_keywords=7, n_subsections=1, &
55 repeats=.true.)
56
57 NULLIFY (keyword, subsection)
58 CALL keyword_create(keyword, __location__, name="PROPAGATE_REF", &
59 description="In the case of Ehrenfest dynamics, the atomic basis set is evolving with time. "// &
60 "The reference MO can either be understood as a spatial-dependent wave-function which is "// &
61 "time-independent or to be 'attached' with respect to the nuclei position, and "// &
62 "thus evolve in space as the nuclei move. For the first case, set this variable to TRUE. "// &
63 "Note that in this case, you shall have enough atomic orbital across the whole space to "// &
64 "describe this MO as the nuclei will move and may leave the space where the MO is defined. "// &
65 "For the second case, set to FALSE (default). Note that in this case, if the nuclei undergo "// &
66 "dramatic changes (dissociation for instance) then this definition may make no longer sense.", &
67 usage="PROPAGATE_REF .TRUE.", &
68 default_l_val=.false., lone_keyword_l_val=.true., &
69 repeats=.false.)
70 CALL section_add_keyword(section, keyword)
71 CALL keyword_release(keyword)
72
73 CALL keyword_create(keyword, __location__, name="REF_MO_FILE_NAME", &
74 description="Name of the wavefunction file to read the reference MO from. "// &
75 "If no file is specified, the default is to use DFT%WFN_RESTART_FILE_NAME. "// &
76 "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
77 "It is important that the number of spin channels of the reference matches the "// &
78 "type of propagation calculation you are performing (1 for restricted KS, and 2 "// &
79 "for UKS/LSD.", &
80 usage="REF_MO_FILE_NAME <FILENAME>", &
81 default_lc_val="DEFAULT")
82 CALL section_add_keyword(section, keyword)
83 CALL keyword_release(keyword)
84
85 CALL keyword_create(keyword, __location__, name="REF_MO_INDEX", &
86 description="Indexes of the reference MO read from the .wfn reference file (see REF_MO_FILE_NAME). "// &
87 "Set to -1 to project on all the MO available. "// &
88 "One file will be generated per index defined.", &
89 usage="REF_MO_INDEX 1 2", &
90 default_i_vals=[1], &
91 n_var=-1, type_of_var=integer_t, repeats=.false.)
92 CALL section_add_keyword(section, keyword)
93 CALL keyword_release(keyword)
94
95 CALL keyword_create(keyword, __location__, name="REF_MO_SPIN", &
96 description="Spin of the reference MOs to consider. "// &
97 "1 for ALPHA and 2 for BETA spin respectively. "// &
98 "If the reference MO is spin independent this key is not used.", &
99 usage="REF_MO_SPIN 1", &
100 default_i_val=1, &
101 n_var=1, type_of_var=integer_t, repeats=.false.)
102
103 CALL section_add_keyword(section, keyword)
104 CALL keyword_release(keyword)
105
106 CALL keyword_create(keyword, __location__, name="REF_ADD_LUMO", &
107 description="If the reference MOs include more empty states that are not propagated, "// &
108 "using this keyword it is possible to read them as well and thus compute the corresponding projection. ", &
109 usage="REF_ADD_LUMO 10", &
110 default_i_val=0, &
111 n_var=1, type_of_var=integer_t, repeats=.false.)
112
113 CALL section_add_keyword(section, keyword)
114 CALL keyword_release(keyword)
115
116 CALL keyword_create(keyword, __location__, name="SUM_ON_ALL_REF", &
117 description="Set to .TRUE. in order to sum all the projections done "// &
118 "over the required MO_REF_INDEX for each TD MOs. "// &
119 "Only one file will be generated containing the results for every MO_TD_INDEX.", &
120 usage="SUM_ON_ALL_REF .TRUE.", &
121 default_l_val=.false., lone_keyword_l_val=.true., &
122 repeats=.false.)
123 CALL section_add_keyword(section, keyword)
124 CALL keyword_release(keyword)
125
126 CALL keyword_create(keyword, __location__, name="TD_MO_INDEX", &
127 description="Indexes of the time dependent MOs to project on the reference MOs. "// &
128 "Set to -1 to project on all the TD MOs.", &
129 usage="TD_MO_INDEX 1 2", &
130 default_i_vals=[1], &
131 n_var=-1, type_of_var=integer_t, repeats=.false.)
132 CALL section_add_keyword(section, keyword)
133 CALL keyword_release(keyword)
134
135 CALL keyword_create(keyword, __location__, name="TD_MO_SPIN", &
136 description="Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. "// &
137 "If the TD calculation is spin independent this key is not used.", &
138 usage="TD_MO_SPIN 1", &
139 default_i_val=1, &
140 n_var=1, type_of_var=integer_t)
141 CALL section_add_keyword(section, keyword)
142 CALL keyword_release(keyword)
143
144 CALL keyword_create(keyword, __location__, name="SUM_ON_ALL_TD", &
145 description="Set to .TRUE. in order to sum the projection done over all on TD MOs on the required MO_REF_INDEX. "// &
146 "One file per MO_REF_INDEX will be generated. "// &
147 "Combining SUM_ON_ALL_TD and SUM_ON_ALL_REF lead to one file one projection: "// &
148 "the population of all the defined TD_MO_INDEX over the reference MO_REF_INDEX per time step required.", &
149 usage="SUM_ON_ALL_TD .TRUE.", &
150 default_l_val=.false., lone_keyword_l_val=.true., &
151 repeats=.false.)
152 CALL section_add_keyword(section, keyword)
153 CALL keyword_release(keyword)
154
155 ! The results for different time step are stored in the same file by default:
156 CALL cp_print_key_section_create(subsection, __location__, name="PRINT", &
157 description="How to print the MO projection", &
158 common_iter_levels=999999999, &
159 filename="PROJ_MO")
160 CALL section_add_subsection(section, subsection)
161 CALL section_release(subsection)
162
163 END SUBROUTINE create_projection_rtp_section
164
165END MODULE input_cp2k_projection_rtp
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_cp2k_projection_rtp
function that builds the projection of MO in RTP section of the input
Definition input_cp2k_projection_rtp.F:12
input_cp2k_projection_rtp::create_projection_rtp_section
subroutine, public create_projection_rtp_section(section)
creates the section for time dependent projection of the MOs
Definition input_cp2k_projection_rtp.F:41
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:440
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:156
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, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
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:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
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
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102