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stm_images.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 Calculation of STM image as post processing of an electronic
10!> structure calculation,
11!> \par History
12!> Started as a copy from the code in qs_scf_post
13!> \author Joost VandeVondele 7.2008, MI 02.2009
14! **************************************************************************************************
15MODULE stm_images
16 USE cp_array_utils, ONLY: cp_1d_r_p_type
17 USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t
18 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
19 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
20 cp_fm_struct_release,&
21 cp_fm_struct_type
22 USE cp_fm_types, ONLY: cp_fm_create,&
23 cp_fm_release,&
24 cp_fm_to_fm,&
25 cp_fm_type
26 USE cp_log_handling, ONLY: cp_get_default_logger,&
27 cp_logger_get_default_io_unit,&
28 cp_logger_type
29 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
30 cp_print_key_unit_nr
31 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
32 USE dbcsr_api, ONLY: dbcsr_copy,&
33 dbcsr_deallocate_matrix,&
34 dbcsr_p_type,&
35 dbcsr_set,&
36 dbcsr_type
37 USE input_section_types, ONLY: section_get_ivals,&
38 section_vals_type,&
39 section_vals_val_get
40 USE kinds, ONLY: default_path_length,&
41 default_string_length,&
42 dp
43 USE particle_list_types, ONLY: particle_list_type
44 USE pw_env_types, ONLY: pw_env_get,&
45 pw_env_type
46 USE pw_pool_types, ONLY: pw_pool_p_type,&
47 pw_pool_type
48 USE pw_types, ONLY: pw_c1d_gs_type,&
49 pw_r3d_rs_type
50 USE qs_collocate_density, ONLY: calculate_rho_elec
51 USE qs_environment_types, ONLY: get_qs_env,&
52 qs_environment_type
53 USE qs_ks_types, ONLY: qs_ks_env_type
54 USE qs_mo_types, ONLY: get_mo_set,&
55 mo_set_type
56 USE qs_rho_types, ONLY: qs_rho_get,&
57 qs_rho_type
58#include "./base/base_uses.f90"
59
60 IMPLICIT NONE
61 PRIVATE
62
63 ! Global parameters
64 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'stm_images'
65 PUBLIC :: th_stm_image
66
67CONTAINS
68! **************************************************************************************************
69!> \brief Driver for the calculation of STM image, as post processing of a
70!> ground-state electronic structure calculation.
71!> \param qs_env ...
72!> \param stm_section ...
73!> \param particles ...
74!> \param unoccupied_orbs ...
75!> \param unoccupied_evals ...
76!> \param
77!> \par History
78!> 02.2009 Created [MI]
79!> \author MI
80!> \note
81!> The Tersoff-Hamman
82!> approximation is applied, occupied and a sufficient number of
83!> unoccupied eigenstates are needed (depending on the given Bias potential)
84!> and should be computed in advance. Unoccupied states are calculated
85!> before enetering this module when NLUMO =/ 0
86! **************************************************************************************************
87
88 SUBROUTINE th_stm_image(qs_env, stm_section, particles, unoccupied_orbs, &
89 unoccupied_evals)
90
91 TYPE(qs_environment_type), POINTER :: qs_env
92 TYPE(section_vals_type), POINTER :: stm_section
93 TYPE(particle_list_type), POINTER :: particles
94 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
95 POINTER :: unoccupied_orbs
96 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
97
98 CHARACTER(len=*), PARAMETER :: routinen = 'th_stm_image'
99
100 INTEGER :: handle, irep, ispin, n_rep, ndim, nmo, &
101 nspin, output_unit
102 INTEGER, DIMENSION(:), POINTER :: nadd_unocc, stm_th_torb
103 LOGICAL :: append_cube, use_ref_energy
104 REAL(kind=dp) :: efermi, ref_energy
105 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occ, stm_biases
106 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: evals, occupation
107 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
108 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_arrays
109 TYPE(cp_fm_type), POINTER :: mo_coeff
110 TYPE(cp_logger_type), POINTER :: logger
111 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
112 TYPE(dbcsr_type), POINTER :: stm_density_ao
113 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
114 TYPE(pw_c1d_gs_type) :: wf_g
115 TYPE(pw_env_type), POINTER :: pw_env
116 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
117 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
118 TYPE(pw_r3d_rs_type) :: wf_r
119 TYPE(qs_ks_env_type), POINTER :: ks_env
120 TYPE(qs_rho_type), POINTER :: rho
121
122 CALL timeset(routinen, handle)
123 logger => cp_get_default_logger()
124 output_unit = cp_logger_get_default_io_unit(logger)
125
126 NULLIFY (ks_env, mos, rho, rho_ao, pw_env, stm_th_torb, fm_struct_tmp)
127 NULLIFY (auxbas_pw_pool, pw_pools, stm_density_ao, mo_coeff)
128
129 CALL get_qs_env(qs_env, &
130 ks_env=ks_env, &
131 mos=mos, &
132 rho=rho, &
133 pw_env=pw_env)
134
135 CALL qs_rho_get(rho, rho_ao=rho_ao)
136
137 CALL section_vals_val_get(stm_section, "APPEND", l_val=append_cube)
138 CALL section_vals_val_get(stm_section, "BIAS", r_vals=stm_biases)
139 CALL section_vals_val_get(stm_section, "REF_ENERGY", r_val=ref_energy, explicit=use_ref_energy)
140 CALL section_vals_val_get(stm_section, "TH_TORB", n_rep_val=n_rep)
141 IF (n_rep == 0) THEN
142 ALLOCATE (stm_th_torb(1))
143 stm_th_torb(1) = 0
144 ELSE
145 ALLOCATE (stm_th_torb(n_rep))
146 DO irep = 1, n_rep
147 CALL section_vals_val_get(stm_section, "TH_TORB", &
148 i_rep_val=irep, i_val=stm_th_torb(irep))
149 END DO
150 END IF
151
152 ALLOCATE (stm_density_ao)
153 CALL dbcsr_copy(stm_density_ao, rho_ao(1)%matrix, &
154 name="stm_density_ao")
155
156 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
157 pw_pools=pw_pools)
158 CALL auxbas_pw_pool%create_pw(wf_r)
159 CALL auxbas_pw_pool%create_pw(wf_g)
160
161 nspin = SIZE(mos, 1)
162 ALLOCATE (nadd_unocc(nspin))
163 nadd_unocc = 0
164 IF (ASSOCIATED(unoccupied_orbs)) THEN
165 DO ispin = 1, nspin
166 nadd_unocc(ispin) = SIZE(unoccupied_evals(ispin)%array)
167 END DO
168 END IF
169
170 ALLOCATE (mo_arrays(nspin))
171 ALLOCATE (evals(nspin))
172 ALLOCATE (occupation(nspin))
173 DO ispin = 1, nspin
174 IF (nadd_unocc(ispin) == 0) THEN
175 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
176 eigenvalues=mo_eigenvalues, nmo=nmo, mu=efermi, occupation_numbers=mo_occ)
177 mo_arrays(ispin) = mo_coeff
178 evals(ispin)%array => mo_eigenvalues
179 occupation(ispin)%array => mo_occ
180 ELSE
181 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
182 eigenvalues=mo_eigenvalues, nmo=nmo, mu=efermi, occupation_numbers=mo_occ)
183 ndim = nmo + nadd_unocc(ispin)
184 ALLOCATE (evals(ispin)%array(ndim))
185 evals(ispin)%array(1:nmo) = mo_eigenvalues(1:nmo)
186 evals(ispin)%array(1 + nmo:ndim) = unoccupied_evals(ispin)%array(1:nadd_unocc(ispin))
187 ALLOCATE (occupation(ispin)%array(ndim))
188 occupation(ispin)%array(1:nmo) = mo_occ(1:nmo)
189 occupation(ispin)%array(1 + nmo:ndim) = 0.0_dp
190 CALL cp_fm_struct_create(fm_struct_tmp, ncol_global=ndim, &
191 template_fmstruct=mo_coeff%matrix_struct)
192 CALL cp_fm_create(mo_arrays(ispin), fm_struct_tmp, name="mo_arrays")
193 CALL cp_fm_struct_release(fm_struct_tmp)
194 CALL cp_fm_to_fm(mo_coeff, mo_arrays(ispin), nmo, 1, 1)
195 CALL cp_fm_to_fm(unoccupied_orbs(ispin), mo_arrays(ispin), &
196 nadd_unocc(ispin), 1, nmo + 1)
197 END IF
198 END DO
199 IF (use_ref_energy) efermi = ref_energy
200
201 CALL stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, &
202 occupation, efermi, stm_biases, stm_th_torb, particles, &
203 output_unit, append_cube)
204 DO ispin = 1, nspin
205 IF (nadd_unocc(ispin) > 0) THEN
206 DEALLOCATE (evals(ispin)%array)
207 DEALLOCATE (occupation(ispin)%array)
208 CALL cp_fm_release(mo_arrays(ispin))
209 END IF
210 END DO
211 DEALLOCATE (mo_arrays)
212 DEALLOCATE (evals)
213 DEALLOCATE (occupation)
214
215 CALL dbcsr_deallocate_matrix(stm_density_ao)
216 CALL auxbas_pw_pool%give_back_pw(wf_r)
217 CALL auxbas_pw_pool%give_back_pw(wf_g)
218
219 DEALLOCATE (stm_th_torb)
220 DEALLOCATE (nadd_unocc)
221
222 CALL timestop(handle)
223
224 END SUBROUTINE th_stm_image
225
226! **************************************************************************************************
227!> \brief computes a simple approximation to the tunneling current for STM
228!> \param ks_env ...
229!> \param stm_section ...
230!> \param stm_density_ao ...
231!> \param wf_r ...
232!> \param wf_g ...
233!> \param mo_arrays ...
234!> \param evals ...
235!> \param occupation ...
236!> \param efermi ...
237!> \param stm_biases ...
238!> \param stm_th_torb ...
239!> \param particles ...
240!> \param output_unit ...
241!> \param append_cube ...
242!> \param
243!> \par History
244!> 7.2008 Created [Joost VandeVondele]
245!> 07.2009 modified MI
246!> \author Joost VandeVondele
247!> \note
248!> requires the MOs that are passed to be eigenstates, and energy ordered
249! **************************************************************************************************
250 SUBROUTINE stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, &
251 occupation, efermi, stm_biases, stm_th_torb, particles, &
252 output_unit, append_cube)
253
254 TYPE(qs_ks_env_type), POINTER :: ks_env
255 TYPE(section_vals_type), POINTER :: stm_section
256 TYPE(dbcsr_type), POINTER :: stm_density_ao
257 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
258 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
259 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_arrays
260 TYPE(cp_1d_r_p_type), DIMENSION(:), INTENT(IN) :: evals, occupation
261 REAL(kind=dp) :: efermi
262 REAL(kind=dp), DIMENSION(:), POINTER :: stm_biases
263 INTEGER, DIMENSION(:), POINTER :: stm_th_torb
264 TYPE(particle_list_type), POINTER :: particles
265 INTEGER, INTENT(IN) :: output_unit
266 LOGICAL, INTENT(IN) :: append_cube
267
268 CHARACTER(LEN=*), DIMENSION(0:9), PARAMETER :: &
269 torb_string = (/" s", " px", " py", " pz", "dxy", "dyz", "dzx", "dx2", "dy2", "dz2"/)
270 CHARACTER(len=*), PARAMETER :: routinen = 'stm_cubes'
271
272 CHARACTER(LEN=default_path_length) :: filename
273 CHARACTER(LEN=default_string_length) :: my_pos, oname, title
274 INTEGER :: handle, i, ibias, imo, iorb, ispin, &
275 istates, nmo, nspin, nstates(2), &
276 state_start(2), unit_nr
277 LOGICAL :: mpi_io
278 REAL(kind=dp) :: alpha
279 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: occ_tot
280 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
281 TYPE(cp_fm_type) :: matrix_v, matrix_vf
282 TYPE(cp_logger_type), POINTER :: logger
283
284 CALL timeset(routinen, handle)
285
286 logger => cp_get_default_logger()
287 NULLIFY (fm_struct_tmp)
288
289 nspin = SIZE(mo_arrays)
290
291 IF (output_unit > 0) WRITE (output_unit, '(T2,A)') ""
292 IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6, A)') "STM : Reference energy ", efermi, " a.u. "
293 DO ibias = 1, SIZE(stm_biases)
294
295 IF (output_unit > 0) WRITE (output_unit, '(T2,A)') ""
296 IF (output_unit > 0) WRITE (output_unit, '(T2,A,F16.6)') &
297 "Preparing for STM image at bias [a.u.] ", stm_biases(ibias)
298
299 istates = 0
300 nstates = 0
301 state_start = 0
302 DO ispin = 1, nspin
303 IF (stm_biases(ibias) < 0.0_dp) THEN
304 nmo = SIZE(evals(ispin)%array)
305 DO imo = 1, nmo
306 IF (evals(ispin)%array(imo) > (efermi + stm_biases(ibias)) .AND. &
307 evals(ispin)%array(imo) <= efermi) THEN
308 IF (nstates(ispin) == 0) state_start(ispin) = imo
309 nstates(ispin) = nstates(ispin) + 1
310 END IF
311 END DO
312 IF ((output_unit > 0) .AND. evals(ispin)%array(1) > efermi + stm_biases(ibias)) &
313 WRITE (output_unit, '(T4,A)') "Warning: EFermi+bias below lowest computed occupied MO"
314 ELSE
315 nmo = SIZE(evals(ispin)%array)
316 DO imo = 1, nmo
317 IF (evals(ispin)%array(imo) <= (efermi + stm_biases(ibias)) .AND. &
318 evals(ispin)%array(imo) > efermi) THEN
319 IF (nstates(ispin) == 0) state_start(ispin) = imo
320 nstates(ispin) = nstates(ispin) + 1
321 END IF
322 END DO
323 IF ((output_unit > 0) .AND. evals(ispin)%array(nmo) < efermi + stm_biases(ibias)) &
324 WRITE (output_unit, '(T4,A)') "Warning: E-Fermi+bias above highest computed unoccupied MO"
325 END IF
326 istates = istates + nstates(ispin)
327 END DO
328 IF ((output_unit > 0)) WRITE (output_unit, '(T4,A,I0,A)') "Using a total of ", istates, " states"
329 IF (istates == 0) cycle
330
331 CALL cp_fm_struct_create(fm_struct_tmp, ncol_global=istates, &
332 template_fmstruct=mo_arrays(1)%matrix_struct)
333 CALL cp_fm_create(matrix_v, fm_struct_tmp, name="matrix_v")
334 CALL cp_fm_create(matrix_vf, fm_struct_tmp, name="matrix_vf")
335 CALL cp_fm_struct_release(fm_struct_tmp)
336
337 ALLOCATE (occ_tot(istates))
338
339 ! we sum both alpha and beta electrons together for this density of states
340 istates = 0
341 alpha = 1.0_dp
342 IF (nspin == 1) alpha = 2.0_dp
343 DO ispin = 1, nspin
344 CALL cp_fm_to_fm(mo_arrays(ispin), matrix_v, nstates(ispin), state_start(ispin), istates + 1)
345 CALL cp_fm_to_fm(mo_arrays(ispin), matrix_vf, nstates(ispin), state_start(ispin), istates + 1)
346 IF (stm_biases(ibias) < 0.0_dp) THEN
347 occ_tot(istates + 1:istates + nstates(ispin)) = &
348 occupation(ispin)%array(state_start(ispin):state_start(ispin) - 1 + nstates(ispin))
349 ELSE
350 occ_tot(istates + 1:istates + nstates(ispin)) = &
351 alpha - occupation(ispin)%array(state_start(ispin):state_start(ispin) - 1 + nstates(ispin))
352 END IF
353 istates = istates + nstates(ispin)
354 END DO
355
356 CALL cp_fm_column_scale(matrix_vf, occ_tot(1:istates))
357 alpha = 1.0_dp
358
359 CALL dbcsr_set(stm_density_ao, 0.0_dp)
360 CALL cp_dbcsr_plus_fm_fm_t(stm_density_ao, matrix_v=matrix_v, matrix_g=matrix_vf, ncol=istates, &
361 alpha=alpha)
362
363 DO i = 1, SIZE(stm_th_torb)
364 iorb = stm_th_torb(i)
365 CALL calculate_rho_elec(matrix_p=stm_density_ao, &
366 rho=wf_r, rho_gspace=wf_g, &
367 ks_env=ks_env, der_type=iorb)
368
369 oname = torb_string(iorb)
370! fname = "STM_"//TRIM(torb_string(iorb))
371 WRITE (filename, '(a4,I2.2,a1,I5.5)') "STM_d", iorb, "_", ibias
372 my_pos = "REWIND"
373 IF (append_cube) THEN
374 my_pos = "APPEND"
375 END IF
376
377 mpi_io = .true.
378 unit_nr = cp_print_key_unit_nr(logger, stm_section, extension=".cube", &
379 middle_name=trim(filename), file_position=my_pos, file_action="WRITE", &
380 log_filename=.false., mpi_io=mpi_io)
381 WRITE (title, '(A,I0,A,I0,A,F16.8)') "STM cube ", ibias, " wfn deriv. ", iorb, " at bias ", stm_biases(ibias)
382 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
383 stride=section_get_ivals(stm_section, "STRIDE"), zero_tails=.true., &
384 mpi_io=mpi_io)
385
386 CALL cp_print_key_finished_output(unit_nr, logger, stm_section, mpi_io=mpi_io)
387 END DO
388
389 CALL cp_fm_release(matrix_v)
390 CALL cp_fm_release(matrix_vf)
391 DEALLOCATE (occ_tot)
392
393 END DO
394
395 CALL timestop(handle)
396
397 END SUBROUTINE stm_cubes
398
399END MODULE stm_images
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:887
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1882
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:167
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_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:803
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:1013
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:989
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
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
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_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:1710
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
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
stm_images
Calculation of STM image as post processing of an electronic structure calculation,...
Definition stm_images.F:15
stm_images::th_stm_image
subroutine, public th_stm_image(qs_env, stm_section, particles, unoccupied_orbs, unoccupied_evals)
Driver for the calculation of STM image, as post processing of a ground-state electronic structure ca...
Definition stm_images.F:90
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
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:116
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:126
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_p_type
to create arrays of pools
Definition pw_pool_types.F:135
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:215
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:135
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
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