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 Input definition and setup for EEQ model
10 : !> \author JGH [2024]
11 : ! **************************************************************************************************
12 : MODULE eeq_input
13 : USE input_keyword_types, ONLY: keyword_create,&
14 : keyword_release,&
15 : keyword_type
16 : USE input_section_types, ONLY: section_add_keyword,&
17 : section_create,&
18 : section_type,&
19 : section_vals_type,&
20 : section_vals_val_get
21 : USE kinds, ONLY: dp
22 : #include "./base/base_uses.f90"
23 :
24 : IMPLICIT NONE
25 : PRIVATE
26 :
27 : TYPE eeq_solver_type
28 : LOGICAL :: direct = .FALSE.
29 : LOGICAL :: sparse = .FALSE.
30 : REAL(KIND=dp) :: eps_diis = 1.0E-09_dp
31 : REAL(KIND=dp) :: alpha = 0.75_dp
32 : INTEGER :: mdiis = 12
33 : INTEGER :: sdiis = 3
34 : INTEGER :: max_diis = 500
35 : END TYPE eeq_solver_type
36 :
37 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eeq_input'
38 :
39 : PUBLIC :: eeq_solver_type
40 : PUBLIC :: read_eeq_param
41 : PUBLIC :: create_eeq_control_section
42 :
43 : CONTAINS
44 :
45 : ! **************************************************************************************************
46 : !> \brief ...
47 : !> \param section ...
48 : ! **************************************************************************************************
49 83636 : SUBROUTINE create_eeq_control_section(section)
50 : TYPE(section_type), POINTER :: section
51 :
52 : TYPE(keyword_type), POINTER :: keyword
53 :
54 83636 : CPASSERT(.NOT. ASSOCIATED(section))
55 : CALL section_create(section, __LOCATION__, name="EEQ", &
56 : description="Parameters needed for EEQ method and solver", &
57 83636 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
58 :
59 83636 : NULLIFY (keyword)
60 : CALL keyword_create(keyword, __LOCATION__, name="DIRECT", &
61 : description="Use a direct method to solve the EEQ equations in PBC (matrix solver)", &
62 83636 : usage="DIRECT", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
63 83636 : CALL section_add_keyword(section, keyword)
64 83636 : CALL keyword_release(keyword)
65 :
66 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE", &
67 : description="Use a sparse method to solve the EEQ equations. (NYA)", &
68 83636 : usage="SPARSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
69 83636 : CALL section_add_keyword(section, keyword)
70 83636 : CALL keyword_release(keyword)
71 :
72 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", &
73 : description="Accuracy for the iterative solver.", &
74 83636 : usage="EPS_DIIS 1.0E-10", default_r_val=1.0e-10_dp)
75 83636 : CALL section_add_keyword(section, keyword)
76 83636 : CALL keyword_release(keyword)
77 :
78 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
79 : description="Step length of initial steepest descent steps.", &
80 83636 : usage="ALPHA 1.0", default_r_val=0.75_dp)
81 83636 : CALL section_add_keyword(section, keyword)
82 83636 : CALL keyword_release(keyword)
83 :
84 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
85 : description="Max. number of iterations for EEQ solver.", &
86 83636 : usage="MAX_DIIS 100", default_i_val=500)
87 83636 : CALL section_add_keyword(section, keyword)
88 83636 : CALL keyword_release(keyword)
89 :
90 : CALL keyword_create(keyword, __LOCATION__, name="MDIIS", &
91 : description="Max. number of DIIS vectors used.", &
92 83636 : usage="MDIIS 10", default_i_val=12)
93 83636 : CALL section_add_keyword(section, keyword)
94 83636 : CALL keyword_release(keyword)
95 :
96 : CALL keyword_create(keyword, __LOCATION__, name="SDIIS", &
97 : description="Number of vectors accumulated before starting DIIS.", &
98 83636 : usage="SDIIS 4", default_i_val=3)
99 83636 : CALL section_add_keyword(section, keyword)
100 83636 : CALL keyword_release(keyword)
101 :
102 83636 : END SUBROUTINE create_eeq_control_section
103 :
104 : ! **************************************************************************************************
105 : !> \brief ...
106 : !> \param eeq_section ...
107 : !> \param eeq_sparam ...
108 : ! **************************************************************************************************
109 970 : SUBROUTINE read_eeq_param(eeq_section, eeq_sparam)
110 :
111 : TYPE(section_vals_type), POINTER :: eeq_section
112 : TYPE(eeq_solver_type), INTENT(INOUT) :: eeq_sparam
113 :
114 970 : CALL section_vals_val_get(eeq_section, "DIRECT", l_val=eeq_sparam%direct)
115 970 : CALL section_vals_val_get(eeq_section, "SPARSE", l_val=eeq_sparam%sparse)
116 970 : CALL section_vals_val_get(eeq_section, "EPS_DIIS", r_val=eeq_sparam%eps_diis)
117 970 : CALL section_vals_val_get(eeq_section, "ALPHA", r_val=eeq_sparam%alpha)
118 970 : CALL section_vals_val_get(eeq_section, "MAX_DIIS", i_val=eeq_sparam%max_diis)
119 970 : CALL section_vals_val_get(eeq_section, "MDIIS", i_val=eeq_sparam%mdiis)
120 970 : CALL section_vals_val_get(eeq_section, "SDIIS", i_val=eeq_sparam%sdiis)
121 :
122 970 : END SUBROUTINE read_eeq_param
123 :
124 0 : END MODULE eeq_input
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