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 collection of types used in arnoldi
10 : !> \par History
11 : !> 2014.09 created [Florian Schiffmann]
12 : !> 2023.12 Removed support for single-precision [Ole Schuett]
13 : !> 2024.12 Removed support for complex input matrices [Ole Schuett]
14 : !> \author Florian Schiffmann
15 : ! **************************************************************************************************
16 : MODULE arnoldi_types
17 : USE cp_dbcsr_api, ONLY: dbcsr_type
18 : USE kinds, ONLY: dp
19 : USE message_passing, ONLY: mp_comm_type
20 :
21 : IMPLICIT NONE
22 :
23 : ! Type that gets created during the arnoldi procedure and contains basically everything
24 : ! As it is not quite clear what the user will request, this is the most general way to satisfy all needs:
25 : ! Give him everything we have and create some easy to use routines to post process externally
26 : TYPE arnoldi_control_type
27 : LOGICAL :: local_comp = .FALSE., converged = .FALSE.
28 : INTEGER :: myproc = -1
29 : TYPE(mp_comm_type) :: mp_group = mp_comm_type(), pcol_group = mp_comm_type()
30 : INTEGER :: max_iter = -1 ! Maximum number of iterations
31 : INTEGER :: current_step = -1 ! In case subspace converged early contains last iteration
32 : INTEGER :: nval_req = -1
33 : INTEGER :: selection_crit = -1
34 : INTEGER :: nval_out = -1
35 : INTEGER :: nrestart = -1
36 : REAL(dp) :: threshold = 0.0_dp
37 : LOGICAL :: symmetric = .FALSE.
38 : LOGICAL :: generalized_ev = .FALSE.
39 : LOGICAL :: iram = .FALSE.
40 : LOGICAL :: has_initial_vector = .FALSE.
41 : INTEGER, DIMENSION(:), POINTER :: selected_ind => NULL() ! list of indices matching the selection criterion
42 : END TYPE arnoldi_control_type
43 :
44 : TYPE arnoldi_data_type
45 : REAL(kind=dp), POINTER, DIMENSION(:) :: f_vec => NULL() ! the local parts of the residual vector
46 : REAL(kind=dp), POINTER, DIMENSION(:, :) :: Hessenberg => NULL() ! the Hessenberg matrix
47 : REAL(kind=dp), POINTER, DIMENSION(:, :) :: local_history => NULL() ! the complete set of orthonormal vectors (local part)
48 : COMPLEX(dp), POINTER, DIMENSION(:) :: evals => NULL() ! the real part of the eigenvalues (if complex both)
49 : COMPLEX(dp), POINTER, DIMENSION(:, :) :: revec => NULL() ! the right eigenvectors
50 : REAL(kind=dp) :: rho_scale = 0.0_dp ! scling factor for general eig arnoldi
51 : REAL(kind=dp), POINTER, DIMENSION(:) :: x_vec => NULL() ! eigenvector for genreal eig arnoldi
52 : END TYPE arnoldi_data_type
53 :
54 : TYPE arnoldi_env_type
55 : TYPE(arnoldi_data_type), POINTER, PRIVATE :: data => NULL()
56 : TYPE(arnoldi_control_type), POINTER, PRIVATE :: control => NULL()
57 : END TYPE arnoldi_env_type
58 :
59 : TYPE m_x_v_vectors_type
60 : TYPE(dbcsr_type) :: input_vec
61 : TYPE(dbcsr_type) :: result_vec
62 : TYPE(dbcsr_type) :: rep_col_vec
63 : TYPE(dbcsr_type) :: rep_row_vec
64 : END TYPE m_x_v_vectors_type
65 :
66 : PRIVATE
67 :
68 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'arnoldi_types'
69 :
70 : PUBLIC :: arnoldi_env_type, m_x_v_vectors_type, get_data, get_sel_ind, &
71 : get_control, arnoldi_control_type, &
72 : arnoldi_data_type, get_evals, set_control, set_data
73 : CONTAINS
74 :
75 : ! **************************************************************************************************
76 : !> \brief ...
77 : !> \param arnoldi_env ...
78 : !> \param control ...
79 : ! **************************************************************************************************
80 137255 : SUBROUTINE set_control(arnoldi_env, control)
81 : TYPE(arnoldi_env_type), INTENT(INOUT) :: arnoldi_env
82 : TYPE(arnoldi_control_type), INTENT(IN), POINTER :: control
83 :
84 137255 : arnoldi_env%control => control
85 137255 : END SUBROUTINE set_control
86 :
87 : ! **************************************************************************************************
88 : !> \brief ...
89 : !> \param arnoldi_env ...
90 : !> \return ...
91 : ! **************************************************************************************************
92 407758 : FUNCTION get_sel_ind(arnoldi_env) RESULT(selected_ind)
93 : TYPE(arnoldi_env_type), INTENT(IN) :: arnoldi_env
94 : INTEGER, DIMENSION(:), POINTER :: selected_ind
95 :
96 407758 : selected_ind => arnoldi_env%control%selected_ind
97 :
98 407758 : END FUNCTION get_sel_ind
99 :
100 : ! **************************************************************************************************
101 : !> \brief ...
102 : !> \param arnoldi_env ...
103 : !> \return ...
104 : ! **************************************************************************************************
105 840716 : FUNCTION get_data(arnoldi_env) RESULT(ar_data)
106 : TYPE(arnoldi_env_type), INTENT(IN) :: arnoldi_env
107 : TYPE(arnoldi_data_type), POINTER :: ar_data
108 :
109 840716 : ar_data => arnoldi_env%data
110 :
111 840716 : END FUNCTION get_data
112 :
113 : ! **************************************************************************************************
114 : !> \brief ...
115 : !> \param arnoldi_env ...
116 : !> \param ar_data ...
117 : ! **************************************************************************************************
118 137255 : SUBROUTINE set_data(arnoldi_env, ar_data)
119 : TYPE(arnoldi_env_type), INTENT(INOUT) :: arnoldi_env
120 : TYPE(arnoldi_data_type), INTENT(IN), POINTER :: ar_data
121 :
122 137255 : arnoldi_env%data => ar_data
123 :
124 137255 : END SUBROUTINE set_data
125 :
126 : ! **************************************************************************************************
127 : !> \brief ...
128 : !> \param arnoldi_env ...
129 : !> \return ...
130 : ! **************************************************************************************************
131 1789024 : FUNCTION get_control(arnoldi_env) RESULT(control)
132 : TYPE(arnoldi_env_type), INTENT(INOUT) :: arnoldi_env
133 : TYPE(arnoldi_control_type), POINTER :: control
134 :
135 1789024 : control => arnoldi_env%control
136 :
137 1789024 : END FUNCTION get_control
138 :
139 : ! **************************************************************************************************
140 : !> \brief ...
141 : !> \param arnoldi_env ...
142 : !> \return ...
143 : ! **************************************************************************************************
144 265844 : FUNCTION get_evals(arnoldi_env) RESULT(evals)
145 : TYPE(arnoldi_env_type), INTENT(IN) :: arnoldi_env
146 : COMPLEX(dp), DIMENSION(:), POINTER :: evals
147 :
148 265844 : evals => arnoldi_env%data%evals
149 :
150 265844 : END FUNCTION get_evals
151 :
152 0 : END MODULE arnoldi_types
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