(git:ccc2433)
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 ! **************************************************************************************************
15 MODULE 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 
67 CONTAINS
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 
399 END MODULE stm_images
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