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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 ! **************************************************************************************************
14 MODULE 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 
42 CONTAINS
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 
205 END MODULE cp_spline_utils
pbc
subroutine pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
...
Definition: dumpdcd.F:1203
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::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::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::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