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qs_energy_window.F
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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 Does all kind of post scf calculations for GPW/GAPW
10!> \par History
11!> Started as a copy from the relevant part of qs_scf
12!> Start to adapt for k-points [07.2015, JGH]
13!> \author Joost VandeVondele (10.2003)
14! **************************************************************************************************
15MODULE qs_energy_window
16 USE cp_blacs_env, ONLY: cp_blacs_env_type
17 USE cp_dbcsr_api, ONLY: &
18 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_get_info, dbcsr_multiply, &
19 dbcsr_p_type, dbcsr_release, dbcsr_type
20 USE cp_dbcsr_contrib, ONLY: dbcsr_frobenius_norm
21 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
22 copy_fm_to_dbcsr
23 USE cp_fm_basic_linalg, ONLY: cp_fm_trace
24 USE cp_fm_diag, ONLY: choose_eigv_solver
25 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
26 cp_fm_struct_release,&
27 cp_fm_struct_type
28 USE cp_fm_types, ONLY: cp_fm_create,&
29 cp_fm_release,&
30 cp_fm_to_fm,&
31 cp_fm_type
32 USE cp_log_handling, ONLY: cp_get_default_logger,&
33 cp_logger_get_default_io_unit,&
34 cp_logger_type
35 USE cp_output_handling, ONLY: cp_iter_string,&
36 cp_print_key_finished_output,&
37 cp_print_key_unit_nr
38 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
39 USE input_section_types, ONLY: section_get_ivals,&
40 section_vals_get_subs_vals,&
41 section_vals_type,&
42 section_vals_val_get
43 USE iterate_matrix, ONLY: matrix_sqrt_newton_schulz
44 USE kinds, ONLY: dp
45 USE parallel_gemm_api, ONLY: parallel_gemm
46 USE particle_list_types, ONLY: particle_list_type
47 USE pw_env_types, ONLY: pw_env_get,&
48 pw_env_type
49 USE pw_methods, ONLY: pw_integrate_function
50 USE pw_pool_types, ONLY: pw_pool_type
51 USE pw_types, ONLY: pw_c1d_gs_type,&
52 pw_r3d_rs_type
53 USE qs_collocate_density, ONLY: calculate_rho_elec
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type
56 USE qs_ks_types, ONLY: qs_ks_env_type
57 USE qs_rho_types, ONLY: qs_rho_get,&
58 qs_rho_type
59 USE qs_subsys_types, ONLY: qs_subsys_get,&
60 qs_subsys_type
61#include "./base/base_uses.f90"
62
63 IMPLICIT NONE
64 PRIVATE
65
66 ! Global parameters
67 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_energy_window'
68
69 PUBLIC :: energy_windows
70
71! **************************************************************************************************
72
73CONTAINS
74
75! **************************************************************************************************
76!> \brief ...
77!> \param qs_env ...
78! **************************************************************************************************
79 SUBROUTINE energy_windows(qs_env)
80
81 TYPE(qs_environment_type), POINTER :: qs_env
82
83 CHARACTER(len=*), PARAMETER :: routinen = 'energy_windows'
84 LOGICAL, PARAMETER :: debug = .false.
85 REAL(kind=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
86
87 CHARACTER(len=40) :: ext, title
88 INTEGER :: handle, i, lanzcos_max_iter, last, nao, &
89 nelectron_total, newton_schulz_order, &
90 next, nwindows, print_unit, unit_nr
91 INTEGER, DIMENSION(:), POINTER :: stride(:)
92 LOGICAL :: mpi_io, print_cube, restrict_range
93 REAL(kind=dp) :: bin_width, density_ewindow_total, density_total, energy_range, fermi_level, &
94 filter_eps, frob_norm, lanzcos_threshold, lower_bound, occupation, upper_bound
95 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues, p_eigenvalues, &
96 window_eigenvalues
97 TYPE(cp_blacs_env_type), POINTER :: blacs_env
98 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, window_fm_struct
99 TYPE(cp_fm_type) :: eigenvectors, eigenvectors_nonorth, matrix_ks_fm, p_eigenvectors, &
100 p_window_fm, rho_ao_ortho_fm, s_minus_half_fm, tmp_fm, window_eigenvectors, window_fm
101 TYPE(cp_logger_type), POINTER :: logger
102 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
103 TYPE(dbcsr_type) :: matrix_ks_nosym, s_half, s_minus_half, &
104 tmp
105 TYPE(dbcsr_type), POINTER :: rho_ao_ortho, window
106 TYPE(particle_list_type), POINTER :: particles
107 TYPE(pw_c1d_gs_type) :: rho_g
108 TYPE(pw_env_type), POINTER :: pw_env
109 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
110 TYPE(pw_r3d_rs_type) :: rho_r
111 TYPE(qs_ks_env_type), POINTER :: ks_env
112 TYPE(qs_rho_type), POINTER :: rho
113 TYPE(qs_subsys_type), POINTER :: subsys
114 TYPE(section_vals_type), POINTER :: dft_section, input, ls_scf_section
115
116 CALL timeset(routinen, handle)
117
118 logger => cp_get_default_logger()
119 unit_nr = cp_logger_get_default_io_unit(logger)
120 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env, matrix_ks=matrix_ks, pw_env=pw_env, rho=rho, &
121 input=input, nelectron_total=nelectron_total, subsys=subsys, ks_env=ks_env, matrix_s=matrix_s)
122 CALL qs_subsys_get(subsys, particles=particles)
123 CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
124 IF (SIZE(rho_ao) > 1) CALL cp_warn(__location__, &
125 "The printing of energy windows is currently only implemented for clsoe shell systems")
126 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
127
128 !reading the input
129 dft_section => section_vals_get_subs_vals(input, "DFT")
130 ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
131 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%N_WINDOWS", i_val=nwindows)
132 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%PRINT_CUBES", l_val=print_cube)
133 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%RESTRICT_RANGE", l_val=restrict_range)
134 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%RANGE", r_val=energy_range)
135 NULLIFY (stride)
136 ALLOCATE (stride(3))
137 stride = section_get_ivals(dft_section, "PRINT%ENERGY_WINDOWS%STRIDE")
138 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%EPS_FILTER", r_val=filter_eps)
139 CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=lanzcos_threshold)
140 CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=lanzcos_max_iter)
141 CALL section_vals_val_get(ls_scf_section, "SIGN_SQRT_ORDER", i_val=newton_schulz_order)
142
143 !Initialize data
144 ALLOCATE (window, rho_ao_ortho)
145 CALL dbcsr_get_info(matrix=matrix_ks(1)%matrix, nfullrows_total=nao)
146 ALLOCATE (eigenvalues(nao))
147 CALL dbcsr_create(tmp, template=matrix_s(1)%matrix, matrix_type="N")
148 CALL dbcsr_create(s_minus_half, template=matrix_s(1)%matrix, matrix_type="N")
149 CALL dbcsr_create(s_half, template=matrix_s(1)%matrix, matrix_type="N")
150 CALL dbcsr_create(window, template=matrix_s(1)%matrix, matrix_type="N")
151 CALL dbcsr_create(rho_ao_ortho, template=matrix_s(1)%matrix, matrix_type="N")
152 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, context=blacs_env, nrow_global=nao, ncol_global=nao)
153 CALL cp_fm_create(p_window_fm, ao_ao_fmstruct)
154 CALL cp_fm_create(matrix_ks_fm, ao_ao_fmstruct)
155 CALL cp_fm_create(rho_ao_ortho_fm, ao_ao_fmstruct)
156 CALL cp_fm_create(s_minus_half_fm, ao_ao_fmstruct)
157 CALL cp_fm_create(eigenvectors, ao_ao_fmstruct)
158 CALL cp_fm_create(eigenvectors_nonorth, ao_ao_fmstruct)
159 CALL auxbas_pw_pool%create_pw(rho_r)
160 CALL auxbas_pw_pool%create_pw(rho_g)
161
162 !calculate S_minus_half
163 CALL matrix_sqrt_newton_schulz(s_half, s_minus_half, matrix_s(1)%matrix, filter_eps, &
164 newton_schulz_order, lanzcos_threshold, lanzcos_max_iter)
165
166 !get the full ks matrix
167 CALL dbcsr_desymmetrize(matrix_ks(1)%matrix, matrix_ks_nosym)
168
169 !switching to orthonormal basis
170 CALL dbcsr_multiply("N", "N", one, s_minus_half, matrix_ks_nosym, zero, tmp, filter_eps=filter_eps)
171 CALL dbcsr_multiply("N", "N", one, tmp, s_minus_half, zero, matrix_ks_nosym, filter_eps=filter_eps)
172 CALL copy_dbcsr_to_fm(matrix_ks_nosym, matrix_ks_fm)
173 CALL dbcsr_multiply("N", "N", one, s_half, rho_ao(1)%matrix, zero, tmp, filter_eps=filter_eps)
174 CALL dbcsr_multiply("N", "N", one, tmp, s_half, zero, rho_ao_ortho, filter_eps=filter_eps)
175 CALL copy_dbcsr_to_fm(rho_ao_ortho, rho_ao_ortho_fm)
176
177 !diagonalize the full ks matrix
178 CALL choose_eigv_solver(matrix_ks_fm, eigenvectors, eigenvalues)
179 fermi_level = eigenvalues((nelectron_total + mod(nelectron_total, 2))/2)
180 IF (restrict_range) THEN
181 lower_bound = max(fermi_level - energy_range, eigenvalues(1))
182 upper_bound = min(fermi_level + energy_range, eigenvalues(SIZE(eigenvalues)))
183 ELSE
184 lower_bound = eigenvalues(1)
185 upper_bound = eigenvalues(SIZE(eigenvalues))
186 END IF
187 IF (unit_nr > 0) THEN
188 WRITE (unit_nr, *) " Creating energy windows. Fermi level: ", fermi_level
189 WRITE (unit_nr, *) " Printing Energy Levels from ", lower_bound, " to ", upper_bound
190 END IF
191 !Rotate the eigenvectors back out of the orthonormal basis
192 CALL copy_dbcsr_to_fm(s_minus_half, s_minus_half_fm)
193 !calculate the density caused by the mos in the energy window
194 CALL parallel_gemm("N", "N", nao, nao, nao, one, s_minus_half_fm, eigenvectors, zero, eigenvectors_nonorth)
195
196 IF (debug) THEN
197 !check difference to actual density
198 CALL cp_fm_struct_create(fmstruct=window_fm_struct, context=blacs_env, nrow_global=nao, &
199 ncol_global=nelectron_total/2)
200 CALL cp_fm_create(window_fm, window_fm_struct)
201 CALL cp_fm_to_fm(eigenvectors_nonorth, window_fm, nelectron_total/2, 1, 1)
202 CALL parallel_gemm("N", "T", nao, nao, nelectron_total/2, 2*one, window_fm, window_fm, zero, p_window_fm)
203 !ensure the correct sparsity
204 CALL copy_fm_to_dbcsr(p_window_fm, tmp)
205 CALL dbcsr_copy(window, matrix_ks(1)%matrix)
206 CALL dbcsr_copy(window, tmp, keep_sparsity=.true.)
207 CALL calculate_rho_elec(matrix_p=window, &
208 rho=rho_r, &
209 rho_gspace=rho_g, &
210 ks_env=ks_env)
211 density_total = pw_integrate_function(rho_r)
212 IF (unit_nr > 0) WRITE (unit_nr, *) " Ground-state density: ", density_total
213 frob_norm = dbcsr_frobenius_norm(window)
214 IF (unit_nr > 0) WRITE (unit_nr, *) " Frob norm of calculated ground-state density matrix: ", frob_norm
215 CALL dbcsr_add(window, rho_ao(1)%matrix, one, -one)
216 frob_norm = dbcsr_frobenius_norm(rho_ao(1)%matrix)
217 IF (unit_nr > 0) WRITE (unit_nr, *) " Frob norm of current density matrix: ", frob_norm
218 frob_norm = dbcsr_frobenius_norm(window)
219 IF (unit_nr > 0) WRITE (unit_nr, *) " Difference between calculated ground-state density and current density: ", frob_norm
220 CALL cp_fm_struct_release(window_fm_struct)
221 CALL cp_fm_create(tmp_fm, ao_ao_fmstruct)
222 CALL cp_fm_to_fm(rho_ao_ortho_fm, tmp_fm)
223 CALL cp_fm_create(p_eigenvectors, ao_ao_fmstruct)
224 ALLOCATE (p_eigenvalues(nao))
225 CALL choose_eigv_solver(tmp_fm, p_eigenvectors, p_eigenvalues)
226 CALL cp_fm_create(window_eigenvectors, ao_ao_fmstruct)
227 ALLOCATE (window_eigenvalues(nao))
228 CALL cp_fm_to_fm(eigenvectors, window_fm, nelectron_total/2, 1, 1)
229 CALL parallel_gemm("N", "T", nao, nao, nelectron_total/2, 2*one, window_fm, window_fm, zero, p_window_fm)
230 CALL choose_eigv_solver(p_window_fm, window_eigenvectors, window_eigenvalues)
231 DO i = 1, nao
232 IF (unit_nr > 0) THEN
233 WRITE (unit_nr, *) i, "H:", eigenvalues(i), "P:", p_eigenvalues(nao - i + 1), "Pnew:", window_eigenvalues(nao - i + 1)
234 END IF
235 END DO
236 DEALLOCATE (p_eigenvalues)
237 CALL cp_fm_release(tmp_fm)
238 CALL cp_fm_release(p_eigenvectors)
239 DEALLOCATE (window_eigenvalues)
240 CALL cp_fm_release(window_eigenvectors)
241 CALL cp_fm_release(window_fm)
242 END IF
243
244 !create energy windows
245 bin_width = (upper_bound - lower_bound)/nwindows
246 next = 0
247
248 DO i = 1, nwindows
249 DO WHILE (eigenvalues(next + 1) < lower_bound)
250 next = next + 1
251 END DO
252 last = next
253 DO WHILE (eigenvalues(next + 1) < lower_bound + i*bin_width)
254 next = next + 1
255 IF (next == SIZE(eigenvalues)) EXIT
256 END DO
257 !calculate the occupation
258 !not sure how bad this is now load balanced due to using the same blacs_env
259 CALL cp_fm_struct_create(fmstruct=window_fm_struct, context=blacs_env, nrow_global=nao, ncol_global=next - last)
260 CALL cp_fm_create(window_fm, window_fm_struct)
261 !copy the mos in the energy window into a separate matrix
262 CALL cp_fm_to_fm(eigenvectors, window_fm, next - last, last + 1, 1)
263 CALL parallel_gemm("N", "T", nao, nao, next - last, one, window_fm, window_fm, zero, p_window_fm)
264 CALL cp_fm_trace(p_window_fm, rho_ao_ortho_fm, occupation)
265 IF (print_cube) THEN
266 CALL cp_fm_to_fm(eigenvectors_nonorth, window_fm, next - last, last + 1, 1)
267 !print the energy window to a cube file
268 !calculate the density caused by the mos in the energy window
269 CALL parallel_gemm("N", "T", nao, nao, next - last, one, window_fm, window_fm, zero, p_window_fm)
270 CALL copy_fm_to_dbcsr(p_window_fm, tmp)
271 !ensure the correct sparsity
272 CALL dbcsr_copy(window, matrix_ks(1)%matrix)
273 CALL dbcsr_copy(window, tmp, keep_sparsity=.true.)
274 CALL calculate_rho_elec(matrix_p=window, &
275 rho=rho_r, &
276 rho_gspace=rho_g, &
277 ks_env=ks_env)
278 WRITE (ext, "(A14,I5.5,A)") "-ENERGY-WINDOW", i, trim(cp_iter_string(logger%iter_info))//".cube"
279 mpi_io = .true.
280 print_unit = cp_print_key_unit_nr(logger, dft_section, "PRINT%ENERGY_WINDOWS", &
281 extension=ext, file_status="REPLACE", file_action="WRITE", &
282 log_filename=.false., mpi_io=mpi_io)
283 WRITE (title, "(A14,I5)") "ENERGY WINDOW ", i
284 CALL cp_pw_to_cube(rho_r, print_unit, title, particles=particles, stride=stride, mpi_io=mpi_io)
285 CALL cp_print_key_finished_output(print_unit, logger, dft_section, &
286 "PRINT%ENERGY_WINDOWS", mpi_io=mpi_io)
287 density_ewindow_total = pw_integrate_function(rho_r)
288 IF (unit_nr > 0) WRITE (unit_nr, "(A,F16.10,A,I5,A,F20.14,A,F20.14)") " Energy Level: ", &
289 lower_bound + (i - 0.5_dp)*bin_width, " Number of states: ", next - last, " Occupation: ", &
290 occupation, " Grid Density ", density_ewindow_total
291 ELSE
292 IF (unit_nr > 0) THEN
293 WRITE (unit_nr, "(A,F16.10,A,I5,A,F20.14)") " Energy Level: ", lower_bound + (i - 0.5_dp)*bin_width, &
294 " Number of states: ", next - last, " Occupation: ", occupation
295 END IF
296 END IF
297 CALL cp_fm_release(window_fm)
298 CALL cp_fm_struct_release(window_fm_struct)
299 END DO
300
301 !clean up
302 CALL dbcsr_release(matrix_ks_nosym)
303 CALL dbcsr_release(tmp)
304 CALL dbcsr_release(window)
305 CALL dbcsr_release(s_minus_half)
306 CALL dbcsr_release(s_half)
307 CALL dbcsr_release(rho_ao_ortho)
308 DEALLOCATE (window, rho_ao_ortho)
309 CALL cp_fm_struct_release(ao_ao_fmstruct)
310 CALL cp_fm_release(matrix_ks_fm)
311 CALL cp_fm_release(rho_ao_ortho_fm)
312 CALL cp_fm_release(eigenvectors)
313 CALL cp_fm_release(p_window_fm)
314 CALL cp_fm_release(eigenvectors_nonorth)
315 CALL cp_fm_release(s_minus_half_fm)
316 CALL auxbas_pw_pool%give_back_pw(rho_r)
317 CALL auxbas_pw_pool%give_back_pw(rho_g)
318 DEALLOCATE (eigenvalues)
319 DEALLOCATE (stride)
320
321 CALL timestop(handle)
322
323 END SUBROUTINE energy_windows
324
325!**************************************************************************************************
326
327END MODULE qs_energy_window
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:75
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_methods::pw_integrate_function
Definition pw_methods.F:115
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1073
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_frobenius_norm
real(dp) function, public dbcsr_frobenius_norm(matrix)
Compute the frobenius norm of a dbcsr matrix.
Definition cp_dbcsr_contrib.F:127
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:229
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_iter_string
character(len=default_string_length) function, public cp_iter_string(iter_info, print_key, for_file)
returns the iteration string, a string that is useful to create unique filenames (once you trim it)
Definition cp_output_handling.F:517
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
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_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
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:1047
iterate_matrix
Routines useful for iterative matrix calculations.
Definition iterate_matrix.F:13
iterate_matrix::matrix_sqrt_newton_schulz
subroutine, public matrix_sqrt_newton_schulz(matrix_sqrt, matrix_sqrt_inv, matrix, threshold, order, eps_lanczos, max_iter_lanczos, symmetrize, converged, iounit)
compute the sqrt of a matrix via the sign function and the corresponding Newton-Schulz iterations the...
Definition iterate_matrix.F:1626
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
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_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1711
qs_energy_window
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_energy_window.F:15
qs_energy_window::energy_windows
subroutine, public energy_windows(qs_env)
...
Definition qs_energy_window.F:80
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_ks_types
Definition qs_ks_types.F:15
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
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_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56