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 :
8 : ! **************************************************************************************************
9 : !> \brief Harris input section
10 : ! **************************************************************************************************
11 : MODULE input_cp2k_harris
12 : USE input_constants, ONLY: hden_atomic,&
13 : hden_cube,&
14 : hden_cube_fit,&
15 : hfit_least_squares,&
16 : hfit_relative_entropy,&
17 : hfun_harris,&
18 : horb_default
19 : USE input_keyword_types, ONLY: keyword_create,&
20 : keyword_release,&
21 : keyword_type
22 : USE input_section_types, ONLY: section_add_keyword,&
23 : section_create,&
24 : section_type
25 : USE input_val_types, ONLY: char_t
26 : USE kinds, ONLY: dp
27 : USE physcon, ONLY: kelvin
28 : USE string_utilities, ONLY: s2a
29 : #include "./base/base_uses.f90"
30 :
31 : IMPLICIT NONE
32 : PRIVATE
33 :
34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_harris'
35 :
36 : PUBLIC :: create_harris_section
37 :
38 : CONTAINS
39 :
40 : ! **************************************************************************************************
41 : !> \brief creates the HARRIS_METHOD section
42 : !> \param section ...
43 : !> \author JGH
44 : ! **************************************************************************************************
45 1399 : SUBROUTINE create_harris_section(section)
46 : TYPE(section_type), POINTER :: section
47 :
48 : TYPE(keyword_type), POINTER :: keyword
49 :
50 1399 : CPASSERT(.NOT. ASSOCIATED(section))
51 :
52 1399 : NULLIFY (keyword)
53 : CALL section_create(section, __LOCATION__, name="HARRIS_METHOD", &
54 : description="Sets the various options for the Harris method", &
55 1399 : n_keywords=15, n_subsections=0, repeats=.FALSE.)
56 :
57 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
58 : description="Controls the activation of the Harris method", &
59 : usage="&HARRIS_METHOD T", &
60 : default_l_val=.FALSE., &
61 1399 : lone_keyword_l_val=.TRUE.)
62 1399 : CALL section_add_keyword(section, keyword)
63 1399 : CALL keyword_release(keyword)
64 :
65 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_FUNCTIONAL", &
66 : description="Functional used in energy correction", &
67 : usage="ENERGY_FUNCTIONAL HARRIS", &
68 : default_i_val=hfun_harris, &
69 : enum_c_vals=s2a("HARRIS"), &
70 : enum_desc=s2a("Harris functional"), &
71 1399 : enum_i_vals=[hfun_harris])
72 1399 : CALL section_add_keyword(section, keyword)
73 1399 : CALL keyword_release(keyword)
74 :
75 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_SOURCE", &
76 : description="Method to create the input density", &
77 : usage="DENSITY_SOURCE ATOMIC", &
78 : default_i_val=hden_atomic, &
79 : enum_c_vals=s2a("ATOMIC", "CUBE", "CUBE_FIT"), &
80 : enum_desc=s2a("Atomic densities", &
81 : "Electron density read directly from a Gaussian cube file", &
82 : "Cube density fitted by a constrained AO density matrix. "// &
83 : "This dense reference method currently requires GPW, a "// &
84 : "spin-restricted calculation, and the Gamma point"), &
85 1399 : enum_i_vals=[hden_atomic, hden_cube, hden_cube_fit])
86 1399 : CALL section_add_keyword(section, keyword)
87 1399 : CALL keyword_release(keyword)
88 :
89 : CALL keyword_create(keyword, __LOCATION__, name="FILE_DENSITY", &
90 : description="Filename of the electron density in Gaussian cube format. "// &
91 : "Used when DENSITY_SOURCE is CUBE or CUBE_FIT. The cube grid has to coincide with "// &
92 : "the finest CP2K real-space grid.", &
93 : usage="FILE_DENSITY <FILENAME>", &
94 1399 : type_of_var=char_t, default_c_val="", n_var=1)
95 1399 : CALL section_add_keyword(section, keyword)
96 1399 : CALL keyword_release(keyword)
97 :
98 : CALL keyword_create(keyword, __LOCATION__, name="FIT_METHOD", &
99 : description="Objective used to reconstruct an AO density matrix for CUBE_FIT. "// &
100 : "RELATIVE_ENTROPY uses the frozen H[n_cube] Fermi matrix as a physical prior. "// &
101 : "The current implementation is a dense cubic reference method.", &
102 : usage="FIT_METHOD LEAST_SQUARES", &
103 : default_i_val=hfit_least_squares, &
104 : enum_c_vals=s2a("LEAST_SQUARES", "RELATIVE_ENTROPY"), &
105 : enum_desc=s2a("Constrained least-squares density fit", &
106 : "Fermionic relative-entropy/Mermin reconstruction with H[n_cube] prior"), &
107 1399 : enum_i_vals=[hfit_least_squares, hfit_relative_entropy])
108 1399 : CALL section_add_keyword(section, keyword)
109 1399 : CALL keyword_release(keyword)
110 :
111 : CALL keyword_create(keyword, __LOCATION__, name="FIT_MAX_ITER", &
112 : description="Maximum number of projected-gradient iterations for CUBE_FIT.", &
113 1399 : usage="FIT_MAX_ITER 50", default_i_val=50)
114 1399 : CALL section_add_keyword(section, keyword)
115 1399 : CALL keyword_release(keyword)
116 :
117 : CALL keyword_create(keyword, __LOCATION__, name="FIT_EPS", &
118 : description="Target RMS error of the fitted density for CUBE_FIT.", &
119 1399 : usage="FIT_EPS 1.0E-3", default_r_val=1.0E-3_dp)
120 1399 : CALL section_add_keyword(section, keyword)
121 1399 : CALL keyword_release(keyword)
122 :
123 : CALL keyword_create(keyword, __LOCATION__, name="FIT_STEP_SIZE", &
124 : description="Initial spectral projected-gradient step size for CUBE_FIT.", &
125 1399 : usage="FIT_STEP_SIZE 1.0", default_r_val=1.0_dp)
126 1399 : CALL section_add_keyword(section, keyword)
127 1399 : CALL keyword_release(keyword)
128 :
129 : CALL keyword_create(keyword, __LOCATION__, name="FIT_MAX_BACKTRACK", &
130 : description="Maximum number of line-search reductions in each CUBE_FIT iteration.", &
131 1399 : usage="FIT_MAX_BACKTRACK 20", default_i_val=20)
132 1399 : CALL section_add_keyword(section, keyword)
133 1399 : CALL keyword_release(keyword)
134 :
135 : CALL keyword_create(keyword, __LOCATION__, name="FIT_TEMPERATURE", &
136 : description="Electronic temperature of the Fermi-matrix prior used by "// &
137 : "FIT_METHOD RELATIVE_ENTROPY.", &
138 : usage="FIT_TEMPERATURE [K] 300", &
139 1399 : default_r_val=300.0_dp/kelvin, unit_str="K")
140 1399 : CALL section_add_keyword(section, keyword)
141 1399 : CALL keyword_release(keyword)
142 :
143 : CALL keyword_create(keyword, __LOCATION__, name="FIT_RELATIVE_ENTROPY_WEIGHT", &
144 : description="Weight multiplying the dimensionless fermionic relative entropy "// &
145 : "in the regularized CUBE_FIT objective.", &
146 1399 : usage="FIT_RELATIVE_ENTROPY_WEIGHT 1.0E-3", default_r_val=1.0E-3_dp)
147 1399 : CALL section_add_keyword(section, keyword)
148 1399 : CALL keyword_release(keyword)
149 :
150 : CALL keyword_create(keyword, __LOCATION__, name="DIRECT_DENSITY_MATRIX_ENERGY", &
151 : description="Evaluate the fitted AO density matrix directly, without a NONSCF "// &
152 : "eigensolver. Requires DENSITY_SOURCE CUBE_FIT. CP2K reports both the "// &
153 : "consistent trial-density-matrix energy and a Harris-like energy based on "// &
154 : "the original cube density.", &
155 : usage="DIRECT_DENSITY_MATRIX_ENERGY T", default_l_val=.FALSE., &
156 1399 : lone_keyword_l_val=.TRUE.)
157 1399 : CALL section_add_keyword(section, keyword)
158 1399 : CALL keyword_release(keyword)
159 :
160 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_BASIS", &
161 : description="Specifies the type of basis to be used for the energy functional. ", &
162 : default_i_val=horb_default, &
163 : enum_c_vals=s2a("ATOMIC_KIND_BASIS"), &
164 : enum_desc=s2a("Atomic kind orbital basis"), &
165 1399 : enum_i_vals=[horb_default])
166 1399 : CALL section_add_keyword(section, keyword)
167 1399 : CALL keyword_release(keyword)
168 :
169 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_FORCES", &
170 : description="Additional output to debug Harris method forces.", &
171 1399 : usage="DEBUG_FORCES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
172 1399 : CALL section_add_keyword(section, keyword)
173 1399 : CALL keyword_release(keyword)
174 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_STRESS", &
175 : description="Additional output to debug Harris method stress.", &
176 1399 : usage="DEBUG_STRESS T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
177 1399 : CALL section_add_keyword(section, keyword)
178 1399 : CALL keyword_release(keyword)
179 :
180 1399 : END SUBROUTINE create_harris_section
181 :
182 : END MODULE input_cp2k_harris
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