Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 : ! **************************************************************************************************
12 : MODULE input_cp2k_projection_rtp
13 : USE cp_output_handling, ONLY: cp_print_key_section_create
14 : USE input_constants, ONLY: proj_mo_ref_scf,&
15 : proj_mo_ref_xas_tdp
16 : USE input_keyword_types, ONLY: keyword_create,&
17 : keyword_release,&
18 : keyword_type
19 : USE input_section_types, ONLY: section_add_keyword,&
20 : section_add_subsection,&
21 : section_create,&
22 : section_release,&
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 : PRIVATE
30 :
31 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_projection_rtp'
32 :
33 : PUBLIC :: create_projection_rtp_section
34 :
35 : CONTAINS
36 :
37 : ! **************************************************************************************************
38 : !> \brief creates the section for time dependent projection of the MOs
39 : !> \param section ...
40 : !> \author Guillaume Le Breton
41 : ! **************************************************************************************************
42 9254 : SUBROUTINE create_projection_rtp_section(section)
43 : TYPE(section_type), POINTER :: section
44 :
45 : TYPE(keyword_type), POINTER :: keyword
46 : TYPE(section_type), POINTER :: subsection
47 :
48 9254 : CPASSERT(.NOT. ASSOCIATED(section))
49 : CALL section_create(section, __LOCATION__, name="PROJECTION_MO", &
50 : description="Projects the Time Dependent (TD) MO "// &
51 : "coefficients to reference ones. You can define "// &
52 : "several sections like this to project the TD-MOs "// &
53 : "on different reference MOs. Note that each section "// &
54 : "projects from one spin of the TD MOs (TD_MO_INDEX) to "// &
55 : "one spin of the reference MOs (REF_MO_INDEX).", &
56 : n_keywords=7, n_subsections=1, &
57 9254 : repeats=.TRUE.)
58 :
59 9254 : NULLIFY (keyword, subsection)
60 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATE_REF", &
61 : description="In the case of Ehrenfest dynamics, the atomic basis set is evolving with time. "// &
62 : "The reference MO can either be understood as a spatial-dependent wave-function which is "// &
63 : "time-independent or to be 'attached' with respect to the nuclei position, and "// &
64 : "thus evolve in space as the nuclei move. For the first case, set this variable to TRUE. "// &
65 : "Note that in this case, you shall have enough atomic orbital across the whole space to "// &
66 : "describe this MO as the nuclei will move and may leave the space where the MO is defined. "// &
67 : "For the second case, set to FALSE (default). Note that in this case, if the nuclei undergo "// &
68 : "dramatic changes (dissociation for instance) then this definition may make no longer sense.", &
69 : usage="PROPAGATE_REF .TRUE.", &
70 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
71 9254 : repeats=.FALSE.)
72 9254 : CALL section_add_keyword(section, keyword)
73 9254 : CALL keyword_release(keyword)
74 :
75 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_TYPE", &
76 : description="Type of the reference MO file provided in REF_MO_FILE_NAME.", &
77 : enum_c_vals=s2a("SCF", "XAS_TDP"), &
78 : usage="REFERENCE_TYPE SCF", &
79 : default_i_val=proj_mo_ref_scf, &
80 : enum_desc=s2a("The reference MO is from an SCF calculation.", &
81 : "The reference MO is from an XAS_TDP analysis."), &
82 9254 : enum_i_vals=(/proj_mo_ref_scf, proj_mo_ref_xas_tdp/))
83 9254 : CALL section_add_keyword(section, keyword)
84 9254 : CALL keyword_release(keyword)
85 :
86 : CALL keyword_create(keyword, __LOCATION__, name="REF_MO_FILE_NAME", &
87 : description="Name of the wavefunction file to read the reference MO from. "// &
88 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
89 : "If no file is specified, the default is to use DFT%WFN_RESTART_FILE_NAME. "// &
90 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
91 : "Currently, this file SHALL have the same number of spin as the propagated one "// &
92 : "(eventhough you use only the first spin from this reference).", &
93 : usage="REF_MO_FILE_NAME <FILENAME>", &
94 9254 : default_lc_val="DEFAULT")
95 9254 : CALL section_add_keyword(section, keyword)
96 9254 : CALL keyword_release(keyword)
97 :
98 : CALL keyword_create(keyword, __LOCATION__, name="REF_MO_INDEX", &
99 : description="Indexes of the reference MO read from the .wfn reference file (see REF_MO_FILE_NAME). "// &
100 : "Use this keyword if REFERENCE_TYPE=SCF. "// &
101 : "Set to -1 to project on all the MO available. "// &
102 : "One file will be generated per index defined.", &
103 : usage="REF_MO_INDEX 1 2", &
104 : default_i_vals=(/1/), &
105 9254 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
106 9254 : CALL section_add_keyword(section, keyword)
107 9254 : CALL keyword_release(keyword)
108 :
109 : CALL keyword_create(keyword, __LOCATION__, name="REF_MO_SPIN", &
110 : description="Spin of the reference MOs to consider. "// &
111 : "1 for ALPHA and 2 for BETA spin respectively. "// &
112 : "If the reference MO is spin independent this key is not used.", &
113 : usage="REF_MO_SPIN 1", &
114 : default_i_val=1, &
115 9254 : n_var=1, type_of_var=integer_t, repeats=.FALSE.)
116 :
117 9254 : CALL section_add_keyword(section, keyword)
118 9254 : CALL keyword_release(keyword)
119 :
120 : CALL keyword_create(keyword, __LOCATION__, name="REF_ADD_LUMO", &
121 : description="If the reference MOs include more empty states that are not propagated, "// &
122 : "using this keyword it is possible to read them as well and thus compute the corresponding projection. ", &
123 : usage="REF_ADD_LUMO 10", &
124 : default_i_val=0, &
125 9254 : n_var=1, type_of_var=integer_t, repeats=.FALSE.)
126 :
127 9254 : CALL section_add_keyword(section, keyword)
128 9254 : CALL keyword_release(keyword)
129 :
130 : CALL keyword_create(keyword, __LOCATION__, name="SUM_ON_ALL_REF", &
131 : description="Set to .TRUE. in order to sum all the projections done "// &
132 : "over the required MO_REF_INDEX for each TD MOs. "// &
133 : "Only one file will be generated containing the results for every MO_TD_INDEX.", &
134 : usage="SUM_ON_ALL_REF .TRUE.", &
135 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
136 9254 : repeats=.FALSE.)
137 9254 : CALL section_add_keyword(section, keyword)
138 9254 : CALL keyword_release(keyword)
139 :
140 : CALL keyword_create(keyword, __LOCATION__, name="TD_MO_INDEX", &
141 : description="Indexes of the time dependent MOs to project on the reference MOs. "// &
142 : "Set to -1 to project on all the TD MOs.", &
143 : usage="TD_MO_INDEX 1 2", &
144 : default_i_vals=(/1/), &
145 9254 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
146 9254 : CALL section_add_keyword(section, keyword)
147 9254 : CALL keyword_release(keyword)
148 :
149 : CALL keyword_create(keyword, __LOCATION__, name="TD_MO_SPIN", &
150 : description="Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. "// &
151 : "If the TD calculation is spin independent this key is not used.", &
152 : usage="TD_MO_SPIN 1", &
153 : default_i_val=1, &
154 9254 : n_var=1, type_of_var=integer_t)
155 9254 : CALL section_add_keyword(section, keyword)
156 9254 : CALL keyword_release(keyword)
157 :
158 : CALL keyword_create(keyword, __LOCATION__, name="SUM_ON_ALL_TD", &
159 : description="Set to .TRUE. in order to sum the projection done over all on TD MOs on the required MO_REF_INDEX. "// &
160 : "One file per MO_REF_INDEX will be generated. "// &
161 : "Combining SUM_ON_ALL_TD and SUM_ON_ALL_REF lead to one file one projection: "// &
162 : "the population of all the defined TD_MO_INDEX over the reference MO_REF_INDEX per time step required.", &
163 : usage="SUM_ON_ALL_TD .TRUE.", &
164 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
165 9254 : repeats=.FALSE.)
166 9254 : CALL section_add_keyword(section, keyword)
167 9254 : CALL keyword_release(keyword)
168 :
169 : ! The results for different time step are stored in the same file by default:
170 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="PRINT", &
171 : description="How to print the MO projection", &
172 : common_iter_levels=999999999, &
173 9254 : filename="PROJ_MO")
174 9254 : CALL section_add_subsection(section, subsection)
175 9254 : CALL section_release(subsection)
176 :
177 9254 : END SUBROUTINE create_projection_rtp_section
178 :
179 : END MODULE input_cp2k_projection_rtp
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