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xc_adiabatic_utils.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief
10 !>
11 !>
12 !> \par History
13 !> refactoring 03-2011 [MI]
14 !> \author MI
15 ! **************************************************************************************************
16 MODULE xc_adiabatic_utils
17 
18  USE cp_control_types, ONLY: dft_control_type
19  USE dbcsr_api, ONLY: dbcsr_p_type
20  USE hfx_communication, ONLY: scale_and_add_fock_to_ks_matrix
21  USE hfx_derivatives, ONLY: derivatives_four_center
22  USE hfx_types, ONLY: hfx_type
23  USE input_constants, ONLY: do_adiabatic_hybrid_mcy3,&
24  do_adiabatic_model_pade
25  USE input_section_types, ONLY: section_vals_get,&
26  section_vals_get_subs_vals,&
27  section_vals_type,&
28  section_vals_val_get
29  USE kinds, ONLY: dp
30  USE message_passing, ONLY: mp_para_env_type
31  USE pw_types, ONLY: pw_r3d_rs_type
32  USE qs_energy_types, ONLY: qs_energy_type
33  USE qs_environment_types, ONLY: get_qs_env,&
34  qs_environment_type
35  USE qs_ks_types, ONLY: qs_ks_env_type
36  USE qs_rho_types, ONLY: qs_rho_get,&
37  qs_rho_type
38  USE qs_vxc, ONLY: qs_vxc_create
39  USE qs_vxc_atom, ONLY: calculate_vxc_atom
40  USE xc_adiabatic_methods, ONLY: rescale_mcy3_pade
41 #include "./base/base_uses.f90"
42 
43  IMPLICIT NONE
44 
45  PRIVATE
46 
47  ! *** Public subroutines ***
48  PUBLIC :: rescale_xc_potential
49 
50  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_adiabatic_utils'
51 
52 CONTAINS
53 
54 ! **************************************************************************************************
55 !> \brief
56 !>
57 !> \param qs_env ...
58 !> \param ks_matrix ...
59 !> \param rho ...
60 !> \param energy ...
61 !> \param v_rspace_new ...
62 !> \param v_tau_rspace ...
63 !> \param hf_energy ...
64 !> \param just_energy ...
65 !> \param calculate_forces ...
66 !> \param use_virial ...
67 ! **************************************************************************************************
68  SUBROUTINE rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, &
69  hf_energy, just_energy, calculate_forces, use_virial)
70 
71  TYPE(qs_environment_type), POINTER :: qs_env
72  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
73  TYPE(qs_rho_type), POINTER :: rho
74  TYPE(qs_energy_type), POINTER :: energy
75  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
76  REAL(dp), DIMENSION(:) :: hf_energy
77  LOGICAL, INTENT(in) :: just_energy, calculate_forces, use_virial
78 
79  CHARACTER(LEN=*), PARAMETER :: routinen = 'rescale_xc_potential'
80 
81  INTEGER :: adiabatic_functional, adiabatic_model, &
82  handle, n_rep_hf, nimages
83  LOGICAL :: do_adiabatic_rescaling, do_hfx, gapw, &
84  gapw_xc
85  REAL(dp) :: adiabatic_lambda, adiabatic_omega, &
86  scale_ddfa, scale_ddw0, scale_dex1, &
87  scale_dex2, total_energy_xc
88  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_resp
89  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao
90  TYPE(dft_control_type), POINTER :: dft_control
91  TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
92  TYPE(mp_para_env_type), POINTER :: para_env
93  TYPE(qs_ks_env_type), POINTER :: ks_env
94  TYPE(qs_rho_type), POINTER :: rho_xc
95  TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
96  hfx_sections, input, xc_section
97 
98  CALL timeset(routinen, handle)
99  NULLIFY (para_env, dft_control, adiabatic_rescaling_section, hfx_sections, &
100  input, xc_section, rho_xc, ks_env, rho_ao, rho_ao_resp, x_data)
101 
102  CALL get_qs_env(qs_env, &
103  dft_control=dft_control, &
104  para_env=para_env, &
105  input=input, &
106  rho_xc=rho_xc, &
107  ks_env=ks_env, &
108  x_data=x_data)
109 
110  IF (x_data(1, 1)%do_hfx_ri) cpabort("RI-HFX not compatible with this kinf of functionals")
111  nimages = dft_control%nimages
112  cpassert(nimages == 1)
113 
114  CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
115 
116  adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
117  CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
118  hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
119  CALL section_vals_get(hfx_sections, explicit=do_hfx)
120  CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
121 
122  gapw = dft_control%qs_control%gapw
123  gapw_xc = dft_control%qs_control%gapw_xc
124 
125  CALL section_vals_val_get(adiabatic_rescaling_section, "FUNCTIONAL_TYPE", &
126  i_val=adiabatic_functional)
127  CALL section_vals_val_get(adiabatic_rescaling_section, "FUNCTIONAL_MODEL", &
128  i_val=adiabatic_model)
129  CALL section_vals_val_get(adiabatic_rescaling_section, "LAMBDA", &
130  r_val=adiabatic_lambda)
131  CALL section_vals_val_get(adiabatic_rescaling_section, "OMEGA", &
132  r_val=adiabatic_omega)
133  SELECT CASE (adiabatic_functional)
134  CASE (do_adiabatic_hybrid_mcy3)
135  SELECT CASE (adiabatic_model)
136  CASE (do_adiabatic_model_pade)
137  IF (n_rep_hf /= 2) &
138  CALL cp_abort(__location__, &
139  "For this kind of adiababatic hybrid functional 2 HF sections have to be provided. "// &
140  "Please check your input file.")
141  CALL rescale_mcy3_pade(qs_env, hf_energy, energy, adiabatic_lambda, &
142  adiabatic_omega, scale_dex1, scale_ddw0, scale_ddfa, &
143  scale_dex2, total_energy_xc)
144 
145  !! Scale and add Fock matrix to KS matrix
146  IF (do_hfx) THEN
147  CALL scale_and_add_fock_to_ks_matrix(para_env, qs_env, ks_matrix, 1, &
148  scale_dex1)
149  CALL scale_and_add_fock_to_ks_matrix(para_env, qs_env, ks_matrix, 2, &
150  scale_dex2)
151  END IF
152  IF (calculate_forces) THEN
153  cpassert(.NOT. use_virial)
154  !! we also have to scale the forces!!!!
155  CALL derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_sections, &
156  para_env, 1, use_virial, &
157  adiabatic_rescale_factor=scale_dex1)
158  CALL derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_sections, &
159  para_env, 2, use_virial, &
160  adiabatic_rescale_factor=scale_dex2)
161  END IF
162 
163  ! Calculate vxc and rescale it
164  xc_section => section_vals_get_subs_vals(input, "DFT%XC")
165  IF (gapw_xc) THEN
166  CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
167  vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
168  just_energy=just_energy, adiabatic_rescale_factor=scale_ddfa)
169  ELSE
170  CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho, xc_section=xc_section, &
171  vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
172  just_energy=just_energy, adiabatic_rescale_factor=scale_ddfa)
173  END IF
174 
175  ! Calculate vxc and rescale it
176  IF (gapw .OR. gapw_xc) THEN
177  CALL calculate_vxc_atom(qs_env, just_energy, energy%exc1, adiabatic_rescale_factor=scale_ddfa)
178  END IF
179  !! Hack for the total energy expression
180  energy%ex = 0.0_dp
181  energy%exc1 = 0.0_dp
182  energy%exc = total_energy_xc
183 
184  END SELECT
185  END SELECT
186  CALL timestop(handle)
187 
188  END SUBROUTINE rescale_xc_potential
189 
190 END MODULE xc_adiabatic_utils
191 
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition: cp_control_types.F:12
hfx_communication
Routines for data exchange between MPI processes.
Definition: hfx_communication.F:14
hfx_communication::scale_and_add_fock_to_ks_matrix
subroutine, public scale_and_add_fock_to_ks_matrix(para_env, qs_env, ks_matrix, irep, scaling_factor)
Distributes the local full Kohn-Sham matrix to all CPUS. Is called in case of adiabatic rescaling....
Definition: hfx_communication.F:307
hfx_derivatives
Routines to calculate derivatives with respect to basis function origin.
Definition: hfx_derivatives.F:14
hfx_derivatives::derivatives_four_center
subroutine, public derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data)
computes four center derivatives for a full basis set and updates the forcesfock_4c arrays....
Definition: hfx_derivatives.F:117
hfx_types
Types and set/get functions for HFX.
Definition: hfx_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_adiabatic_hybrid_mcy3
integer, parameter, public do_adiabatic_hybrid_mcy3
Definition: input_constants.F:817
input_constants::do_adiabatic_model_pade
integer, parameter, public do_adiabatic_model_pade
Definition: input_constants.F:820
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
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
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
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
pw_types
Definition: pw_types.F:24
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_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_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition: qs_vxc_atom.F:12
qs_vxc_atom::calculate_vxc_atom
subroutine, public calculate_vxc_atom(qs_env, energy_only, exc1, gradient_atom_set, adiabatic_rescale_factor, kind_set_external, rho_atom_set_external, xc_section_external)
...
Definition: qs_vxc_atom.F:87
qs_vxc
Definition: qs_vxc.F:16
qs_vxc::qs_vxc_create
subroutine, public qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, just_energy, edisp, dispersion_env, adiabatic_rescale_factor, pw_env_external)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition: qs_vxc.F:98
xc_adiabatic_methods
Contains some functions used in the context of adiabatic hybrid functionals.
Definition: xc_adiabatic_methods.F:14
xc_adiabatic_methods::rescale_mcy3_pade
subroutine, public rescale_mcy3_pade(qs_env, hf_energy, energy, adiabatic_lambda, adiabatic_omega, scale_dEx1, scale_ddW0, scale_dDFA, scale_dEx2, total_energy_xc)
Calculates rescaling factors for XC potentials and energy expression
Definition: xc_adiabatic_methods.F:60
xc_adiabatic_utils
Definition: xc_adiabatic_utils.F:16
xc_adiabatic_utils::rescale_xc_potential
subroutine, public rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, hf_energy, just_energy, calculate_forces, use_virial)
Definition: xc_adiabatic_utils.F:70