(git:e7e05ae)
qs_local_properties.F
Go to the documentation of this file.
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 Routines for calculating local energy and stress tensor
10 !> \author JGH
11 !> \par History
12 !> - 07.2019 created
13 ! **************************************************************************************************
14 MODULE qs_local_properties
15  USE bibliography, ONLY: cohen2000,&
16  filippetti2000,&
17  rogers2002,&
18  cite_reference
19  USE cp_control_types, ONLY: dft_control_type
20  USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
21  USE cp_log_handling, ONLY: cp_get_default_logger,&
22  cp_logger_get_default_io_unit,&
23  cp_logger_type
24  USE dbcsr_api, ONLY: dbcsr_copy,&
25  dbcsr_p_type,&
26  dbcsr_set,&
27  dbcsr_type
28  USE input_section_types, ONLY: section_vals_get_subs_vals,&
29  section_vals_type
30  USE kinds, ONLY: dp
31  USE mathlib, ONLY: det_3x3
32  USE pw_env_types, ONLY: pw_env_get,&
33  pw_env_type
34  USE pw_methods, ONLY: pw_axpy,&
35  pw_copy,&
36  pw_derive,&
37  pw_integrate_function,&
38  pw_multiply,&
39  pw_transfer,&
40  pw_zero
41  USE pw_pool_types, ONLY: pw_pool_type
42  USE pw_types, ONLY: pw_c1d_gs_type,&
43  pw_r3d_rs_type
44  USE qs_collocate_density, ONLY: calculate_rho_elec
45  USE qs_core_energies, ONLY: calculate_ptrace
46  USE qs_energy_matrix_w, ONLY: qs_energies_compute_w
47  USE qs_energy_types, ONLY: qs_energy_type
48  USE qs_environment_types, ONLY: get_qs_env,&
49  qs_environment_type
50  USE qs_ks_methods, ONLY: calc_rho_tot_gspace
51  USE qs_ks_types, ONLY: qs_ks_env_type,&
52  set_ks_env
53  USE qs_rho_types, ONLY: qs_rho_get,&
54  qs_rho_type
55  USE qs_vxc, ONLY: qs_xc_density
56  USE virial_types, ONLY: virial_type
57 #include "./base/base_uses.f90"
58 
59  IMPLICIT NONE
60 
61  PRIVATE
62 
63  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_local_properties'
64 
65  PUBLIC :: qs_local_energy, qs_local_stress
66 
67 ! **************************************************************************************************
68 
69 CONTAINS
70 
71 ! **************************************************************************************************
72 !> \brief Routine to calculate the local energy
73 !> \param qs_env the qs_env to update
74 !> \param energy_density ...
75 !> \par History
76 !> 07.2019 created
77 !> \author JGH
78 ! **************************************************************************************************
79  SUBROUTINE qs_local_energy(qs_env, energy_density)
80  TYPE(qs_environment_type), POINTER :: qs_env
81  TYPE(pw_r3d_rs_type), INTENT(INOUT) :: energy_density
82 
83  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_local_energy'
84 
85  INTEGER :: handle, img, iounit, ispin, nimages, &
86  nkind, nspins
87  LOGICAL :: gapw, gapw_xc
88  REAL(kind=dp) :: eban, eband, eh, exc, ovol
89  TYPE(cp_logger_type), POINTER :: logger
90  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
91  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_w, rho_ao_kp
92  TYPE(dbcsr_type), POINTER :: matrix
93  TYPE(dft_control_type), POINTER :: dft_control
94  TYPE(pw_c1d_gs_type) :: edens_g
95  TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_tot_gspace
96  TYPE(pw_env_type), POINTER :: pw_env
97  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
98  TYPE(pw_r3d_rs_type) :: band_density, edens_r, hartree_density, &
99  xc_density
100  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
101  TYPE(pw_r3d_rs_type), POINTER :: rho_tot_rspace, v_hartree_rspace
102  TYPE(qs_energy_type), POINTER :: energy
103  TYPE(qs_ks_env_type), POINTER :: ks_env
104  TYPE(qs_rho_type), POINTER :: rho, rho_struct
105  TYPE(section_vals_type), POINTER :: input, xc_section
106 
107  CALL timeset(routinen, handle)
108 
109  CALL cite_reference(cohen2000)
110 
111  cpassert(ASSOCIATED(qs_env))
112  logger => cp_get_default_logger()
113  iounit = cp_logger_get_default_io_unit()
114 
115  ! Check for GAPW method : additional terms for local densities
116  CALL get_qs_env(qs_env, nkind=nkind, dft_control=dft_control)
117  gapw = dft_control%qs_control%gapw
118  gapw_xc = dft_control%qs_control%gapw_xc
119 
120  nimages = dft_control%nimages
121  nspins = dft_control%nspins
122 
123  ! get working arrays
124  CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
125  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
126  CALL auxbas_pw_pool%create_pw(band_density)
127  CALL auxbas_pw_pool%create_pw(hartree_density)
128  CALL auxbas_pw_pool%create_pw(xc_density)
129 
130  ! w matrix
131  CALL get_qs_env(qs_env, matrix_w_kp=matrix_w)
132  IF (.NOT. ASSOCIATED(matrix_w)) THEN
133  CALL get_qs_env(qs_env, &
134  ks_env=ks_env, &
135  matrix_s_kp=matrix_s)
136  matrix => matrix_s(1, 1)%matrix
137  CALL dbcsr_allocate_matrix_set(matrix_w, nspins, nimages)
138  DO ispin = 1, nspins
139  DO img = 1, nimages
140  ALLOCATE (matrix_w(ispin, img)%matrix)
141  CALL dbcsr_copy(matrix_w(ispin, img)%matrix, matrix, name="W MATRIX")
142  CALL dbcsr_set(matrix_w(ispin, img)%matrix, 0.0_dp)
143  END DO
144  END DO
145  CALL set_ks_env(ks_env, matrix_w_kp=matrix_w)
146  END IF
147  ! band structure energy density
148  CALL qs_energies_compute_w(qs_env, .true.)
149  CALL get_qs_env(qs_env, ks_env=ks_env, matrix_w_kp=matrix_w)
150  CALL auxbas_pw_pool%create_pw(edens_r)
151  CALL auxbas_pw_pool%create_pw(edens_g)
152  CALL pw_zero(band_density)
153  DO ispin = 1, nspins
154  rho_ao => matrix_w(ispin, :)
155  CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
156  rho=edens_r, &
157  rho_gspace=edens_g, &
158  ks_env=ks_env, soft_valid=(gapw .OR. gapw_xc))
159  CALL pw_axpy(edens_r, band_density)
160  END DO
161  CALL auxbas_pw_pool%give_back_pw(edens_r)
162  CALL auxbas_pw_pool%give_back_pw(edens_g)
163 
164  ! Hartree energy density correction = -0.5 * V_H(r) * [rho(r) - rho_core(r)]
165  ALLOCATE (rho_tot_gspace, rho_tot_rspace)
166  CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
167  CALL auxbas_pw_pool%create_pw(rho_tot_rspace)
168  NULLIFY (rho_core)
169  CALL get_qs_env(qs_env, &
170  v_hartree_rspace=v_hartree_rspace, &
171  rho_core=rho_core, rho=rho)
172  CALL qs_rho_get(rho, rho_r=rho_r)
173  IF (ASSOCIATED(rho_core)) THEN
174  CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
175  CALL pw_transfer(rho_core, rho_tot_rspace)
176  ELSE
177  CALL pw_zero(rho_tot_rspace)
178  END IF
179  DO ispin = 1, nspins
180  CALL pw_axpy(rho_r(ispin), rho_tot_rspace, alpha=-1.0_dp)
181  END DO
182  CALL pw_zero(hartree_density)
183  ovol = 0.5_dp/hartree_density%pw_grid%dvol
184  CALL pw_multiply(hartree_density, v_hartree_rspace, rho_tot_rspace, alpha=ovol)
185  CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
186  CALL auxbas_pw_pool%give_back_pw(rho_tot_rspace)
187  DEALLOCATE (rho_tot_gspace, rho_tot_rspace)
188 
189  IF (dft_control%do_admm) THEN
190  CALL cp_warn(__location__, "ADMM not supported for local energy calculation")
191  END IF
192  IF (gapw_xc .OR. gapw) THEN
193  CALL cp_warn(__location__, "GAPW/GAPW_XC not supported for local energy calculation")
194  END IF
195  ! XC energy density correction = E_xc(r) - V_xc(r)*rho(r)
196  CALL get_qs_env(qs_env, input=input)
197  xc_section => section_vals_get_subs_vals(input, "DFT%XC")
198  CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
199  !
200  CALL qs_xc_density(ks_env, rho_struct, xc_section, xc_ener=xc_density)
201  !
202  ! energies
203  CALL get_qs_env(qs_env=qs_env, energy=energy)
204  eban = pw_integrate_function(band_density)
205  eh = pw_integrate_function(hartree_density)
206  exc = pw_integrate_function(xc_density)
207 
208  ! band energy
209  CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
210  CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
211  CALL calculate_ptrace(matrix_ks, rho_ao_kp, eband, nspins)
212 
213  ! get full density
214  CALL pw_copy(band_density, energy_density)
215  CALL pw_axpy(hartree_density, energy_density)
216  CALL pw_axpy(xc_density, energy_density)
217 
218  IF (iounit > 0) THEN
219  WRITE (unit=iounit, fmt="(/,T3,A)") repeat("=", 78)
220  WRITE (unit=iounit, fmt="(T4,A,T52,A,T75,A)") "Local Energy Calculation", "GPW/GAPW", "Local"
221  WRITE (unit=iounit, fmt="(T4,A,T45,F15.8,T65,F15.8)") "Band Energy", eband, eban
222  WRITE (unit=iounit, fmt="(T4,A,T65,F15.8)") "Hartree Energy Correction", eh
223  WRITE (unit=iounit, fmt="(T4,A,T65,F15.8)") "XC Energy Correction", exc
224  WRITE (unit=iounit, fmt="(T4,A,T45,F15.8,T65,F15.8)") "Total Energy", &
225  energy%total, eban + eh + exc + energy%core_overlap + energy%core_self + energy%dispersion
226  WRITE (unit=iounit, fmt="(T3,A)") repeat("=", 78)
227  END IF
228 
229  ! return temp arrays
230  CALL auxbas_pw_pool%give_back_pw(band_density)
231  CALL auxbas_pw_pool%give_back_pw(hartree_density)
232  CALL auxbas_pw_pool%give_back_pw(xc_density)
233 
234  CALL timestop(handle)
235 
236  END SUBROUTINE qs_local_energy
237 
238 ! **************************************************************************************************
239 !> \brief Routine to calculate the local stress
240 !> \param qs_env the qs_env to update
241 !> \param stress_tensor ...
242 !> \param beta ...
243 !> \par History
244 !> 07.2019 created
245 !> \author JGH
246 ! **************************************************************************************************
247  SUBROUTINE qs_local_stress(qs_env, stress_tensor, beta)
248  TYPE(qs_environment_type), POINTER :: qs_env
249  TYPE(pw_r3d_rs_type), DIMENSION(:, :), &
250  INTENT(INOUT), OPTIONAL :: stress_tensor
251  REAL(kind=dp), INTENT(IN), OPTIONAL :: beta
252 
253  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_local_stress'
254 
255  INTEGER :: handle, i, iounit, j, nimages, nkind, &
256  nspins
257  LOGICAL :: do_stress, gapw, gapw_xc, use_virial
258  REAL(kind=dp) :: my_beta
259  REAL(kind=dp), DIMENSION(3, 3) :: pv_loc
260  TYPE(cp_logger_type), POINTER :: logger
261  TYPE(dft_control_type), POINTER :: dft_control
262  TYPE(pw_c1d_gs_type) :: v_hartree_gspace
263  TYPE(pw_c1d_gs_type), DIMENSION(3) :: efield
264  TYPE(pw_env_type), POINTER :: pw_env
265  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
266  TYPE(pw_r3d_rs_type) :: xc_density
267  TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
268  TYPE(qs_ks_env_type), POINTER :: ks_env
269  TYPE(qs_rho_type), POINTER :: rho_struct
270  TYPE(section_vals_type), POINTER :: input, xc_section
271  TYPE(virial_type), POINTER :: virial
272 
273  CALL cp_warn(__location__, "Local Stress Tensor code is not working, skipping")
274  RETURN
275 
276  CALL timeset(routinen, handle)
277 
278  CALL cite_reference(filippetti2000)
279  CALL cite_reference(rogers2002)
280 
281  cpassert(ASSOCIATED(qs_env))
282 
283  IF (PRESENT(stress_tensor)) THEN
284  do_stress = .true.
285  ELSE
286  do_stress = .false.
287  END IF
288  IF (PRESENT(beta)) THEN
289  my_beta = beta
290  ELSE
291  my_beta = 0.0_dp
292  END IF
293 
294  logger => cp_get_default_logger()
295  iounit = cp_logger_get_default_io_unit()
296 
297  !!!!!!
298  CALL cp_warn(__location__, "Local Stress Tensor code is not tested")
299  !!!!!!
300 
301  ! Check for GAPW method : additional terms for local densities
302  CALL get_qs_env(qs_env, nkind=nkind, dft_control=dft_control)
303  gapw = dft_control%qs_control%gapw
304  gapw_xc = dft_control%qs_control%gapw_xc
305 
306  nimages = dft_control%nimages
307  nspins = dft_control%nspins
308 
309  ! get working arrays
310  CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
311  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
312  CALL auxbas_pw_pool%create_pw(xc_density)
313 
314  ! init local stress tensor
315  IF (do_stress) THEN
316  DO i = 1, 3
317  DO j = 1, 3
318  CALL pw_zero(stress_tensor(i, j))
319  END DO
320  END DO
321  END IF
322 
323  IF (dft_control%do_admm) THEN
324  CALL cp_warn(__location__, "ADMM not supported for local energy calculation")
325  END IF
326  IF (gapw_xc .OR. gapw) THEN
327  CALL cp_warn(__location__, "GAPW/GAPW_XC not supported for local energy calculation")
328  END IF
329  ! XC energy density correction = E_xc(r) - V_xc(r)*rho(r)
330  CALL get_qs_env(qs_env, ks_env=ks_env, input=input, rho=rho_struct)
331  xc_section => section_vals_get_subs_vals(input, "DFT%XC")
332  !
333  CALL qs_xc_density(ks_env, rho_struct, xc_section, xc_ener=xc_density)
334 
335  ! Electrical field terms
336  CALL get_qs_env(qs_env, v_hartree_rspace=v_hartree_rspace)
337  CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
338  CALL pw_transfer(v_hartree_rspace, v_hartree_gspace)
339  DO i = 1, 3
340  CALL auxbas_pw_pool%create_pw(efield(i))
341  CALL pw_copy(v_hartree_gspace, efield(i))
342  END DO
343  CALL pw_derive(efield(1), (/1, 0, 0/))
344  CALL pw_derive(efield(2), (/0, 1, 0/))
345  CALL pw_derive(efield(3), (/0, 0, 1/))
346  CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
347  DO i = 1, 3
348  CALL auxbas_pw_pool%give_back_pw(efield(i))
349  END DO
350 
351  pv_loc = 0.0_dp
352 
353  CALL get_qs_env(qs_env=qs_env, virial=virial)
354  use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
355  IF (.NOT. use_virial) THEN
356  CALL cp_warn(__location__, "Local stress should be used with standard stress calculation.")
357  END IF
358  IF (iounit > 0 .AND. use_virial) THEN
359  WRITE (unit=iounit, fmt="(/,T3,A)") repeat("=", 78)
360  WRITE (unit=iounit, fmt="(T4,A)") "Local Stress Calculation"
361  WRITE (unit=iounit, fmt="(T42,A,T64,A)") " 1/3 Trace", " Determinant"
362  WRITE (unit=iounit, fmt="(T4,A,T42,F16.8,T64,F16.8)") "Total Stress", &
363  (pv_loc(1, 1) + pv_loc(2, 2) + pv_loc(3, 3))/3.0_dp, det_3x3(pv_loc)
364  WRITE (unit=iounit, fmt="(T3,A)") repeat("=", 78)
365  END IF
366 
367  CALL timestop(handle)
368 
369  END SUBROUTINE qs_local_stress
370 
371 ! **************************************************************************************************
372 
373 END MODULE qs_local_properties
det_3x3
real(kind=dp) function det_3x3(a)
...
Definition: dumpdcd.F:1091
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::filippetti2000
integer, save, public filippetti2000
Definition: bibliography.F:43
bibliography::cohen2000
integer, save, public cohen2000
Definition: bibliography.F:43
bibliography::rogers2002
integer, save, public rogers2002
Definition: bibliography.F:43
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition: cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
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
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_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:724
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
mathlib
Collection of simple mathematical functions and subroutines.
Definition: mathlib.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_methods::pw_derive
subroutine, public pw_derive(pw, n)
Calculate the derivative of a plane wave vector.
Definition: pw_methods.F:10106
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_core_energies
Calculation of the energies concerning the core charge distribution.
Definition: qs_core_energies.F:14
qs_energy_matrix_w
Utility subroutine for qs energy calculation.
Definition: qs_energy_matrix_w.F:14
qs_energy_matrix_w::qs_energies_compute_w
subroutine, public qs_energies_compute_w(qs_env, calc_forces)
Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine.
Definition: qs_energy_matrix_w.F:62
qs_energy_types
Definition: qs_energy_types.F:14
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_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition: qs_ks_methods.F:22
qs_ks_methods::calc_rho_tot_gspace
subroutine, public calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
...
Definition: qs_ks_methods.F:916
qs_ks_types
Definition: qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition: qs_ks_types.F:567
qs_local_properties
Routines for calculating local energy and stress tensor.
Definition: qs_local_properties.F:14
qs_local_properties::qs_local_stress
subroutine, public qs_local_stress(qs_env, stress_tensor, beta)
Routine to calculate the local stress.
Definition: qs_local_properties.F:248
qs_local_properties::qs_local_energy
subroutine, public qs_local_energy(qs_env, energy_density)
Routine to calculate the local energy.
Definition: qs_local_properties.F:80
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_vxc
Definition: qs_vxc.F:16
qs_vxc::qs_xc_density
subroutine, public qs_xc_density(ks_env, rho_struct, xc_section, dispersion_env, xc_ener, xc_den, vxc, vtau)
calculates the XC density: E_xc(r) - V_xc(r)*rho(r) or E_xc(r)/rho(r)
Definition: qs_vxc.F:573
virial_types
Definition: virial_types.F:13