Line data Source code
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 : MODULE input_cp2k_fde
8 : USE input_keyword_types, ONLY: keyword_create,&
9 : keyword_release,&
10 : keyword_type
11 : USE input_section_types, ONLY: section_add_keyword,&
12 : section_create,&
13 : section_type
14 : USE kinds, ONLY: dp
15 : #include "./base/base_uses.f90"
16 :
17 : IMPLICIT NONE
18 : PRIVATE
19 :
20 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_fde'
21 :
22 : PUBLIC :: create_fde_section
23 :
24 : CONTAINS
25 :
26 : ! **************************************************************************************************
27 : !> \brief Create the FDE (frozen-density embedding) input section
28 : !> \param section ...
29 : ! **************************************************************************************************
30 1474 : SUBROUTINE create_fde_section(section)
31 : TYPE(section_type), POINTER :: section
32 :
33 : TYPE(keyword_type), POINTER :: keyword
34 :
35 1474 : CPASSERT(.NOT. ASSOCIATED(section))
36 : CALL section_create(section, __LOCATION__, name="FDE", &
37 : description="Parameters for in-DFT frozen-density embedding (FDE). "// &
38 : "CP2K drives a freeze-and-thaw optimization and spawns another "// &
39 : "program to perform another calculation on the subsystem. The two "// &
40 : "codes interact via the embedding potential and densities exchanged "// &
41 : "on the real-space grid. The nonadditive kinetic-energy functional "// &
42 : "is taken from the KG_METHOD section.", &
43 1474 : n_keywords=13, n_subsections=0, repeats=.FALSE.)
44 :
45 1474 : NULLIFY (keyword)
46 :
47 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
48 : description="Controls the activation of the FDE driver.", &
49 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
50 1474 : CALL section_add_keyword(section, keyword)
51 1474 : CALL keyword_release(keyword)
52 :
53 : CALL keyword_create(keyword, __LOCATION__, name="FREEZE_AND_THAW", &
54 : description="Run the freeze-and-thaw loop, relaxing both the "// &
55 : "environment and the subsystem alternately. If .FALSE., perform "// &
56 : "a one-shot embedding of the subsystem in the fixed environment "// &
57 : "density.", &
58 1474 : usage="FREEZE_AND_THAW T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
59 1474 : CALL section_add_keyword(section, keyword)
60 1474 : CALL keyword_release(keyword)
61 :
62 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FT_ITER", &
63 : description="Maximum number of freeze-and-thaw iterations.", &
64 1474 : usage="MAX_FT_ITER 20", default_i_val=50)
65 1474 : CALL section_add_keyword(section, keyword)
66 1474 : CALL keyword_release(keyword)
67 :
68 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FT_DENSITY", &
69 : description="Convergence threshold on the absolute change of the "// &
70 : "density between freeze-and-thaw iterations.", &
71 1474 : usage="EPS_FT_DENSITY 1.0E-5", default_r_val=1.0e-5_dp)
72 1474 : CALL section_add_keyword(section, keyword)
73 1474 : CALL keyword_release(keyword)
74 :
75 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FT_ENERGY", &
76 : description="Convergence threshold on the total energy change "// &
77 : "between freeze-and-thaw iterations.", &
78 1474 : usage="EPS_FT_ENERGY 1.0E-6", default_r_val=1.0e-6_dp)
79 1474 : CALL section_add_keyword(section, keyword)
80 1474 : CALL keyword_release(keyword)
81 :
82 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_MIXING", &
83 : description="Linear mixing factor applied to the subsystem density "// &
84 : "between macro-iterations. 1.0 = no damping.", &
85 1474 : usage="DENSITY_MIXING 0.5", default_r_val=1.0_dp)
86 1474 : CALL section_add_keyword(section, keyword)
87 1474 : CALL keyword_release(keyword)
88 :
89 : CALL keyword_create(keyword, __LOCATION__, name="COMMAND", &
90 : description="Shell command used to run the subsystem solver on the "// &
91 : "generated input file. The input file name is passed as the last "// &
92 : "argument.", &
93 1474 : usage="COMMAND pymolcas", default_c_val="pymolcas")
94 1474 : CALL section_add_keyword(section, keyword)
95 1474 : CALL keyword_release(keyword)
96 :
97 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT", &
98 : description="Project name for the active-subsystem calculation.", &
99 1474 : usage="PROJECT sub", default_c_val="sub")
100 1474 : CALL section_add_keyword(section, keyword)
101 1474 : CALL keyword_release(keyword)
102 :
103 : CALL keyword_create(keyword, __LOCATION__, name="WORKDIR", &
104 : description="Working directory in which the subsystem calculation is "// &
105 : "run and the exchange files are written. Defaults to the current "// &
106 : "working directory.", &
107 1474 : usage="WORKDIR ./sub", default_c_val="")
108 1474 : CALL section_add_keyword(section, keyword)
109 1474 : CALL keyword_release(keyword)
110 :
111 : CALL keyword_create(keyword, __LOCATION__, name="MOLCAS_INPUT_TEMPLATE", &
112 : description="Path to the OpenMolcas input template for the subsystem "// &
113 : "(GATEWAY/SEWARD/RASSCF). The driver appends the EMBEDDING block.", &
114 1474 : usage="MOLCAS_INPUT_TEMPLATE sub.template.inp", default_c_val="")
115 1474 : CALL section_add_keyword(section, keyword)
116 1474 : CALL keyword_release(keyword)
117 :
118 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE", &
119 : description="File name (in WORKDIR) for the embedding potential "// &
120 : "written in OpenMolcas format.", &
121 1474 : usage="POT_FILE EMBPOT", default_c_val="EMBPOT")
122 1474 : CALL section_add_keyword(section, keyword)
123 1474 : CALL keyword_release(keyword)
124 :
125 : CALL keyword_create(keyword, __LOCATION__, name="GRID_FILE", &
126 : description="File name (in WORKDIR) for the output grid coordinates "// &
127 : "on which the subsystem solver evaluates and returns the density.", &
128 1474 : usage="GRID_FILE EMBGRID", default_c_val="EMBGRID")
129 1474 : CALL section_add_keyword(section, keyword)
130 1474 : CALL keyword_release(keyword)
131 :
132 : CALL keyword_create(keyword, __LOCATION__, name="RHO_FILE", &
133 : description="File name (in WORKDIR) with the subsystem density "// &
134 : "returned by the subsystem solver on the output grid.", &
135 1474 : usage="RHO_FILE EMBRHOA", default_c_val="EMBRHOA")
136 1474 : CALL section_add_keyword(section, keyword)
137 1474 : CALL keyword_release(keyword)
138 :
139 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_FILE", &
140 : description="File name (in WORKDIR) with the scalar results returned "// &
141 : "by the subsystem solver (embedded energy, Tr(D*v_emb), active "// &
142 : "nuclear repulsion, number of active electrons).", &
143 1474 : usage="RESULT_FILE EMBRES", default_c_val="EMBRES")
144 1474 : CALL section_add_keyword(section, keyword)
145 1474 : CALL keyword_release(keyword)
146 :
147 1474 : END SUBROUTINE create_fde_section
148 :
149 : END MODULE input_cp2k_fde
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