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cp_spline_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief utils to manipulate splines on the regular grid of a pw
10!> \par History
11!> 01.2014 move routines related to input_section_types to separate file.
12!> \author Ole Schuett
13! **************************************************************************************************
14MODULE cp_spline_utils
15 USE input_section_types, ONLY: section_vals_type,&
16 section_vals_val_get
17 USE kinds, ONLY: dp
18 USE pw_methods, ONLY: do_standard_sum,&
19 pw_axpy,&
20 pw_zero
21 USE pw_pool_types, ONLY: pw_pool_type
22 USE pw_spline_utils, ONLY: &
23 add_coarse2fine, add_fine2coarse, find_coeffs, pw_spline_do_precond, &
24 pw_spline_precond_create, pw_spline_precond_release, pw_spline_precond_set_kind, &
25 pw_spline_precond_type, spl3_1d_transf_border1, spl3_1d_transf_coeffs, spl3_nopbc, &
26 spl3_nopbct, spl3_pbc
27 USE pw_types, ONLY: pw_r3d_rs_type
28#include "../base/base_uses.f90"
29
30 IMPLICIT NONE
31 PRIVATE
32
33 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_spline_utils'
34
35 PUBLIC :: pw_prolongate_s3, pw_restrict_s3
36
37 ! input constants
38 INTEGER, PARAMETER, PUBLIC :: pw_interp = 1, &
39 spline3_nopbc_interp = 2, &
40 spline3_pbc_interp = 3
41
42CONTAINS
43
44! **************************************************************************************************
45!> \brief restricts the function from a fine grid to a coarse one
46!> \param pw_fine_in the fine grid
47!> \param pw_coarse_out the coarse grid
48!> \param coarse_pool ...
49!> \param param_section ...
50!> \author fawzi
51!> \note
52!> extremely slow (but correct) version
53! **************************************************************************************************
54 SUBROUTINE pw_restrict_s3(pw_fine_in, pw_coarse_out, coarse_pool, param_section)
55
56 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw_fine_in
57 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: pw_coarse_out
58 TYPE(pw_pool_type), POINTER :: coarse_pool
59 TYPE(section_vals_type), POINTER :: param_section
60
61 CHARACTER(len=*), PARAMETER :: routinen = 'pw_restrict_s3'
62
63 INTEGER :: aint_precond, handle, interp_kind, &
64 max_iter, precond_kind
65 INTEGER, DIMENSION(2, 3) :: bo
66 INTEGER, SAVE :: ifile = 0
67 LOGICAL :: pbc, safe_computation, success
68 REAL(kind=dp) :: eps_r, eps_x
69 TYPE(pw_r3d_rs_type) :: coeffs, values
70 TYPE(pw_spline_precond_type) :: precond
71
72 ifile = ifile + 1
73 CALL timeset(routinen, handle)
74 CALL section_vals_val_get(param_section, "safe_computation", &
75 l_val=safe_computation)
76 CALL section_vals_val_get(param_section, "aint_precond", &
77 i_val=aint_precond)
78 CALL section_vals_val_get(param_section, "precond", &
79 i_val=precond_kind)
80 CALL section_vals_val_get(param_section, "max_iter", &
81 i_val=max_iter)
82 CALL section_vals_val_get(param_section, "eps_r", &
83 r_val=eps_r)
84 CALL section_vals_val_get(param_section, "eps_x", &
85 r_val=eps_x)
86 CALL section_vals_val_get(param_section, "kind", &
87 i_val=interp_kind)
88
89 pbc = (interp_kind == spline3_pbc_interp)
90 cpassert(pbc .OR. interp_kind == spline3_nopbc_interp)
91 bo = pw_coarse_out%pw_grid%bounds_local
92 CALL coarse_pool%create_pw(values)
93 CALL pw_zero(values)
94
95 CALL add_fine2coarse(fine_values_pw=pw_fine_in, &
96 coarse_coeffs_pw=values, &
97 weights_1d=spl3_1d_transf_coeffs/2._dp, w_border0=0.5_dp, &
98 w_border1=spl3_1d_transf_border1/2._dp, pbc=pbc, &
99 safe_computation=safe_computation)
100
101 CALL coarse_pool%create_pw(coeffs)
102 CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
103 pool=coarse_pool, pbc=pbc, transpose=.true.)
104 CALL pw_spline_do_precond(precond, values, coeffs)
105 CALL pw_spline_precond_set_kind(precond, precond_kind)
106 IF (pbc) THEN
107 success = find_coeffs(values=values, coeffs=coeffs, &
108 linop=spl3_pbc, preconditioner=precond, pool=coarse_pool, &
109 eps_r=eps_r, eps_x=eps_x, max_iter=max_iter, sumtype=do_standard_sum)
110 ELSE
111 success = find_coeffs(values=values, coeffs=coeffs, &
112 linop=spl3_nopbct, preconditioner=precond, pool=coarse_pool, &
113 eps_r=eps_r, eps_x=eps_x, max_iter=max_iter, sumtype=do_standard_sum)
114 END IF
115 CALL pw_spline_precond_release(precond)
116
117 CALL pw_zero(pw_coarse_out)
118 CALL pw_axpy(coeffs, pw_coarse_out)
119
120 CALL coarse_pool%give_back_pw(values)
121 CALL coarse_pool%give_back_pw(coeffs)
122 CALL timestop(handle)
123
124 END SUBROUTINE pw_restrict_s3
125
126! **************************************************************************************************
127!> \brief prolongates a function from a coarse grid into a fine one
128!> \param pw_coarse_in the coarse grid
129!> \param pw_fine_out the fine grid
130!> \param coarse_pool ...
131!> \param param_section ...
132!> \author fawzi
133!> \note
134!> extremely slow (but correct) version
135! **************************************************************************************************
136 SUBROUTINE pw_prolongate_s3(pw_coarse_in, pw_fine_out, coarse_pool, &
137 param_section)
138 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw_coarse_in, pw_fine_out
139 TYPE(pw_pool_type), POINTER :: coarse_pool
140 TYPE(section_vals_type), POINTER :: param_section
141
142 CHARACTER(len=*), PARAMETER :: routinen = 'pw_prolongate_s3'
143
144 INTEGER :: aint_precond, handle, interp_kind, &
145 max_iter, precond_kind
146 INTEGER, DIMENSION(2, 3) :: bo
147 INTEGER, SAVE :: ifile = 0
148 LOGICAL :: pbc, safe_computation, success
149 REAL(kind=dp) :: eps_r, eps_x
150 TYPE(pw_r3d_rs_type) :: coeffs
151 TYPE(pw_spline_precond_type) :: precond
152
153 ifile = ifile + 1
154 CALL timeset(routinen, handle)
155 CALL coarse_pool%create_pw(coeffs)
156 bo = pw_coarse_in%pw_grid%bounds_local
157 CALL section_vals_val_get(param_section, "safe_computation", &
158 l_val=safe_computation)
159 CALL section_vals_val_get(param_section, "aint_precond", &
160 i_val=aint_precond)
161 CALL section_vals_val_get(param_section, "precond", &
162 i_val=precond_kind)
163 CALL section_vals_val_get(param_section, "max_iter", &
164 i_val=max_iter)
165 CALL section_vals_val_get(param_section, "eps_r", &
166 r_val=eps_r)
167 CALL section_vals_val_get(param_section, "eps_x", &
168 r_val=eps_x)
169 CALL section_vals_val_get(param_section, "kind", &
170 i_val=interp_kind)
171
172 pbc = (interp_kind == spline3_pbc_interp)
173 cpassert(pbc .OR. interp_kind == spline3_nopbc_interp)
174 CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
175 pool=coarse_pool, pbc=pbc, transpose=.false.)
176 CALL pw_spline_do_precond(precond, pw_coarse_in, coeffs)
177 CALL pw_spline_precond_set_kind(precond, precond_kind)
178 IF (pbc) THEN
179 success = find_coeffs(values=pw_coarse_in, coeffs=coeffs, &
180 linop=spl3_pbc, preconditioner=precond, pool=coarse_pool, &
181 eps_r=eps_r, eps_x=eps_x, &
182 max_iter=max_iter, sumtype=do_standard_sum)
183 ELSE
184 success = find_coeffs(values=pw_coarse_in, coeffs=coeffs, &
185 linop=spl3_nopbc, preconditioner=precond, pool=coarse_pool, &
186 eps_r=eps_r, eps_x=eps_x, &
187 max_iter=max_iter, sumtype=do_standard_sum)
188 END IF
189 cpassert(success)
190 CALL pw_spline_precond_release(precond)
191
192 CALL add_coarse2fine(coarse_coeffs_pw=coeffs, &
193 fine_values_pw=pw_fine_out, &
194 weights_1d=spl3_1d_transf_coeffs, &
195 w_border0=1._dp, &
196 w_border1=spl3_1d_transf_border1, &
197 pbc=pbc, safe_computation=safe_computation)
198
199 CALL coarse_pool%give_back_pw(coeffs)
200
201 CALL timestop(handle)
202
203 END SUBROUTINE pw_prolongate_s3
204
205END MODULE cp_spline_utils
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_zero
Definition pw_methods.F:82
cp_spline_utils
utils to manipulate splines on the regular grid of a pw
Definition cp_spline_utils.F:14
cp_spline_utils::pw_interp
integer, parameter, public pw_interp
Definition cp_spline_utils.F:38
cp_spline_utils::spline3_nopbc_interp
integer, parameter, public spline3_nopbc_interp
Definition cp_spline_utils.F:38
cp_spline_utils::pw_prolongate_s3
subroutine, public pw_prolongate_s3(pw_coarse_in, pw_fine_out, coarse_pool, param_section)
prolongates a function from a coarse grid into a fine one
Definition cp_spline_utils.F:138
cp_spline_utils::spline3_pbc_interp
integer, parameter, public spline3_pbc_interp
Definition cp_spline_utils.F:38
cp_spline_utils::pw_restrict_s3
subroutine, public pw_restrict_s3(pw_fine_in, pw_coarse_out, coarse_pool, param_section)
restricts the function from a fine grid to a coarse one
Definition cp_spline_utils.F:55
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
pw_methods
Definition pw_methods.F:25
pw_methods::do_standard_sum
integer, parameter, public do_standard_sum
Definition pw_methods.F:79
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_spline_utils
different utils that are useful to manipulate splines on the regular grid of a pw
Definition pw_spline_utils.F:18
pw_spline_utils::add_fine2coarse
subroutine, public add_fine2coarse(fine_values_pw, coarse_coeffs_pw, weights_1d, w_border0, w_border1, pbc, safe_computation)
low level function that adds a coarse grid (without boundary) to a fine grid.
Definition pw_spline_utils.F:1772
pw_spline_utils::pw_spline_precond_release
subroutine, public pw_spline_precond_release(preconditioner)
releases the preconditioner
Definition pw_spline_utils.F:2581
pw_spline_utils::pw_spline_precond_create
subroutine, public pw_spline_precond_create(preconditioner, precond_kind, pool, pbc, transpose)
...
Definition pw_spline_utils.F:2475
pw_spline_utils::pw_spline_do_precond
subroutine, public pw_spline_do_precond(preconditioner, in_v, out_v)
applies the preconditioner to the system of equations to find the coefficients of the spline
Definition pw_spline_utils.F:2595
pw_spline_utils::pw_spline_precond_set_kind
subroutine, public pw_spline_precond_set_kind(preconditioner, precond_kind, pbc, transpose)
switches the types of precoditioner to use
Definition pw_spline_utils.F:2498
pw_spline_utils::spl3_1d_transf_coeffs
real(kind=dp), dimension(4), parameter, public spl3_1d_transf_coeffs
Definition pw_spline_utils.F:51
pw_spline_utils::spl3_1d_transf_border1
real(kind=dp), dimension(3), parameter, public spl3_1d_transf_border1
Definition pw_spline_utils.F:70
pw_spline_utils::add_coarse2fine
subroutine, public add_coarse2fine(coarse_coeffs_pw, fine_values_pw, weights_1d, w_border0, w_border1, pbc, safe_computation)
low level function that adds a coarse grid to a fine grid. If pbc is true periodic boundary condition...
Definition pw_spline_utils.F:977
pw_spline_utils::spl3_nopbc
subroutine, public spl3_nopbc(pw_in, pw_out)
...
Definition pw_spline_utils.F:3097
pw_spline_utils::find_coeffs
logical function, public find_coeffs(values, coeffs, linop, preconditioner, pool, eps_r, eps_x, max_iter, sumtype)
solves iteratively (CG) a systmes of linear equations linOp(coeffs)=values (for example those needed ...
Definition pw_spline_utils.F:2649
pw_spline_utils::spl3_nopbct
subroutine, public spl3_nopbct(pw_in, pw_out)
...
Definition pw_spline_utils.F:3113
pw_spline_utils::spl3_pbc
subroutine, public spl3_pbc(pw_in, pw_out)
...
Definition pw_spline_utils.F:3129
pw_types
Definition pw_types.F:24
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_spline_utils::pw_spline_precond_type
stores information for the preconditioner used to calculate the coeffs of splines
Definition pw_spline_utils.F:107
pw_types::pw_r3d_rs_type
Definition pw_types.F:62