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 parameters that control the outer loop of an SCF iteration
10 : !> \par History
11 : !> 09.2018 created by moving outer SCF types to separate module [Nico Holmberg]
12 : !> \author Nico Holmberg
13 : ! **************************************************************************************************
14 : MODULE outer_scf_control_types
15 :
16 : USE input_constants, ONLY: outer_scf_optimizer_broyden,&
17 : outer_scf_optimizer_newton,&
18 : outer_scf_optimizer_newton_ls
19 : USE input_section_types, ONLY: section_vals_type,&
20 : section_vals_val_get
21 : USE kinds, ONLY: dp
22 : USE qs_cdft_opt_types, ONLY: cdft_opt_type,&
23 : cdft_opt_type_create,&
24 : cdft_opt_type_read
25 : #include "./base/base_uses.f90"
26 :
27 : IMPLICIT NONE
28 :
29 : PRIVATE
30 :
31 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'outer_scf_control_types'
32 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
33 :
34 : ! Public data types
35 :
36 : PUBLIC :: outer_scf_control_type, &
37 : qs_outer_scf_type
38 :
39 : ! Public subroutines
40 :
41 : PUBLIC :: outer_scf_read_parameters
42 :
43 : ! **************************************************************************************************
44 : !> \brief contains the parameters needed by a scf run
45 : !> \param density_guess how to choose the initial density
46 : !> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
47 : !> \param eps_eigval wanted error on the eigenvalues
48 : !> \param eps_scf whanted error on the whole scf
49 : !> \param level_shift amount of level shift
50 : !> \param p_mix how to mix the new and old densities in non diss iterations
51 : !> \param eps_lumos error on the lumos calculated at the end of the scf
52 : !> \param max_iter_lumus maxumum number of iterations used to calculate
53 : !> the lumos at the end of the scf
54 : !> \param max_scf max scf iterations
55 : !> \param added_mos additional number of MOs that might be used in the SCF
56 : !> \param step_size the optimizer step size
57 : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
58 : !> \par History
59 : !> 09.2002 created [fawzi]
60 : !> \author Fawzi Mohamed
61 : ! **************************************************************************************************
62 :
63 : TYPE outer_scf_control_type
64 : LOGICAL :: have_scf = .FALSE.
65 : INTEGER :: max_scf = -1
66 : REAL(KIND=dp) :: eps_scf = -1.0_dp, step_size = -1.0_dp
67 : INTEGER :: TYPE = -1
68 : INTEGER :: optimizer = -1
69 : INTEGER :: diis_buffer_length = -1
70 : INTEGER :: extrapolation_order = -1
71 : INTEGER :: bisect_trust_count = -1
72 : TYPE(cdft_opt_type), POINTER :: cdft_opt_control => NULL()
73 : END TYPE outer_scf_control_type
74 :
75 : TYPE qs_outer_scf_type
76 : INTEGER :: iter_count = -1
77 : LOGICAL :: deallocate_jacobian = .FALSE.
78 : ! these are the variable of outer loop.
79 : ! right now, we assume that they can be easily written as
80 : ! small arrays, but we might want to go the cp_fm_types
81 : ! at a later stage
82 : ! also, we just store the full iteration history
83 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy => NULL()
84 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: variables => NULL()
85 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient => NULL()
86 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: inv_jacobian => NULL()
87 : INTEGER, DIMENSION(:), POINTER :: count => NULL()
88 : END TYPE qs_outer_scf_type
89 :
90 : CONTAINS
91 :
92 : ! **************************************************************************************************
93 : !> \brief reads the parameters of the outer_scf section into the given outer_scf
94 : !> \param outer_scf the object that wil contain the values read
95 : !> \param outer_scf_section the input section
96 : !> \par History
97 : !> 09.2018 created by separating from scf_c_read_parameters [Nico Holmberg]
98 : !> \author Nico Holmberg
99 : ! **************************************************************************************************
100 7750 : SUBROUTINE outer_scf_read_parameters(outer_scf, outer_scf_section)
101 :
102 : TYPE(outer_scf_control_type) :: outer_scf
103 : TYPE(section_vals_type), POINTER :: outer_scf_section
104 :
105 : LOGICAL :: exists
106 :
107 : CALL section_vals_val_get(outer_scf_section, "_SECTION_PARAMETERS_", &
108 7750 : l_val=outer_scf%have_scf)
109 7750 : IF (outer_scf%have_scf) THEN
110 : CALL section_vals_val_get(outer_scf_section, "EPS_SCF", &
111 1593 : r_val=outer_scf%eps_scf)
112 : CALL section_vals_val_get(outer_scf_section, "STEP_SIZE", &
113 1593 : r_val=outer_scf%step_size, explicit=exists)
114 : CALL section_vals_val_get(outer_scf_section, "DIIS_BUFFER_LENGTH", &
115 1593 : i_val=outer_scf%diis_buffer_length)
116 : CALL section_vals_val_get(outer_scf_section, "BISECT_TRUST_COUNT", &
117 1593 : i_val=outer_scf%bisect_trust_count)
118 : CALL section_vals_val_get(outer_scf_section, "TYPE", &
119 1593 : i_val=outer_scf%type)
120 : CALL section_vals_val_get(outer_scf_section, "MAX_SCF", &
121 1593 : i_val=outer_scf%max_scf)
122 : CALL section_vals_val_get(outer_scf_section, "EXTRAPOLATION_ORDER", &
123 1593 : i_val=outer_scf%extrapolation_order)
124 : CALL section_vals_val_get(outer_scf_section, "OPTIMIZER", &
125 1593 : i_val=outer_scf%optimizer)
126 : ! Optimizer specific initializations
127 1663 : SELECT CASE (outer_scf%optimizer)
128 : CASE DEFAULT
129 : ! Do nothing
130 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
131 : outer_scf_optimizer_newton_ls)
132 : ! CDFT optimizer -> read CDFT_OPT section
133 70 : CALL cdft_opt_type_create(outer_scf%cdft_opt_control)
134 : CALL cdft_opt_type_read(outer_scf%cdft_opt_control, &
135 70 : outer_scf_section)
136 1663 : IF (exists) THEN
137 68 : outer_scf%cdft_opt_control%newton_step = ABS(outer_scf%step_size)
138 : ! Permanent copy needed in case line search is performed
139 : outer_scf%cdft_opt_control%newton_step_save = &
140 68 : outer_scf%cdft_opt_control%newton_step
141 : END IF
142 : END SELECT
143 : END IF
144 :
145 7750 : END SUBROUTINE outer_scf_read_parameters
146 :
147 0 : END MODULE outer_scf_control_types
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