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excited_states.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 Routines for total energy and forces of excited states
10 !> \par History
11 !> 01.2020 created
12 !> \author JGH
13 ! **************************************************************************************************
14 MODULE excited_states
15  USE atomic_kind_types, ONLY: atomic_kind_type,&
16  get_atomic_kind_set
17  USE cp_control_types, ONLY: dft_control_type
18  USE cp_log_handling, ONLY: cp_get_default_logger,&
19  cp_logger_get_default_unit_nr,&
20  cp_logger_type
21  USE ex_property_calculation, ONLY: ex_properties
22  USE exstates_types, ONLY: excited_energy_type
23  USE input_section_types, ONLY: section_vals_get_subs_vals,&
24  section_vals_type
25  USE qs_energy_types, ONLY: qs_energy_type
26  USE qs_environment_types, ONLY: get_qs_env,&
27  qs_environment_type,&
28  set_qs_env
29  USE qs_force_types, ONLY: allocate_qs_force,&
30  deallocate_qs_force,&
31  qs_force_type,&
32  sum_qs_force,&
33  zero_qs_force
34  USE qs_p_env_types, ONLY: p_env_release,&
35  qs_p_env_type
36  USE response_solver, ONLY: response_equation,&
37  response_force,&
38  response_force_xtb
39 #include "./base/base_uses.f90"
40 
41  IMPLICIT NONE
42 
43  PRIVATE
44 
45 ! *** Global parameters ***
46 
47  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'excited_states'
48 
49  PUBLIC :: excited_state_energy
50 
51 CONTAINS
52 
53 ! **************************************************************************************************
54 !> \brief Excited state energy and forces
55 !>
56 !> \param qs_env ...
57 !> \param calculate_forces ...
58 !> \par History
59 !> 03.2014 created
60 !> \author JGH
61 ! **************************************************************************************************
62  SUBROUTINE excited_state_energy(qs_env, calculate_forces)
63  TYPE(qs_environment_type), POINTER :: qs_env
64  LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
65 
66  CHARACTER(len=*), PARAMETER :: routinen = 'excited_state_energy'
67 
68  INTEGER :: handle, unit_nr
69  INTEGER, ALLOCATABLE, DIMENSION(:) :: natom_of_kind
70  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
71  TYPE(cp_logger_type), POINTER :: logger
72  TYPE(dft_control_type), POINTER :: dft_control
73  TYPE(excited_energy_type), POINTER :: ex_env
74  TYPE(qs_energy_type), POINTER :: energy
75  TYPE(qs_force_type), DIMENSION(:), POINTER :: ks_force, lr_force
76  TYPE(qs_p_env_type) :: p_env
77  TYPE(section_vals_type), POINTER :: tdlr_section
78 
79  CALL timeset(routinen, handle)
80 
81  ! Check for energy correction
82  IF (qs_env%excited_state) THEN
83  logger => cp_get_default_logger()
84  IF (logger%para_env%is_source()) THEN
85  unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
86  ELSE
87  unit_nr = -1
88  END IF
89 
90  CALL get_qs_env(qs_env, exstate_env=ex_env, energy=energy)
91 
92  energy%excited_state = ex_env%evalue
93  energy%total = energy%total + ex_env%evalue
94  IF (calculate_forces) THEN
95  IF (unit_nr > 0) THEN
96  WRITE (unit_nr, '(T2,A,A,A,A,A)') "!", repeat("-", 27), &
97  " Excited State Forces ", repeat("-", 28), "!"
98  END IF
99  ! prepare force array
100  CALL get_qs_env(qs_env, force=ks_force, atomic_kind_set=atomic_kind_set)
101  CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)
102  NULLIFY (lr_force)
103  CALL allocate_qs_force(lr_force, natom_of_kind)
104  DEALLOCATE (natom_of_kind)
105  CALL zero_qs_force(lr_force)
106  CALL set_qs_env(qs_env, force=lr_force)
107  !
108  tdlr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%LINRES")
109  CALL response_equation(qs_env, p_env, ex_env%cpmos, unit_nr, tdlr_section)
110  !
111  CALL get_qs_env(qs_env, dft_control=dft_control)
112  IF (dft_control%qs_control%semi_empirical) THEN
113  cpabort("Not available")
114  ELSEIF (dft_control%qs_control%dftb) THEN
115  cpabort("Not available")
116  ELSEIF (dft_control%qs_control%xtb) THEN
117  CALL response_force_xtb(qs_env, p_env, ex_env%matrix_hz, ex_env, debug=ex_env%debug_forces)
118  ELSE
119  ! KS-DFT
120  CALL response_force(qs_env=qs_env, vh_rspace=ex_env%vh_rspace, &
121  vxc_rspace=ex_env%vxc_rspace, vtau_rspace=ex_env%vtau_rspace, &
122  vadmm_rspace=ex_env%vadmm_rspace, matrix_hz=ex_env%matrix_hz, &
123  matrix_pz=ex_env%matrix_px1, matrix_pz_admm=p_env%p1_admm, &
124  matrix_wz=p_env%w1, &
125  p_env=p_env, ex_env=ex_env, &
126  debug=ex_env%debug_forces)
127  END IF
128  ! add TD and KS forces
129  CALL get_qs_env(qs_env, force=lr_force)
130  CALL sum_qs_force(ks_force, lr_force)
131  CALL set_qs_env(qs_env, force=ks_force)
132  CALL deallocate_qs_force(lr_force)
133  !
134  CALL ex_properties(qs_env, ex_env%matrix_pe, p_env)
135  !
136  CALL p_env_release(p_env)
137  !
138  ELSE
139  IF (unit_nr > 0) THEN
140  WRITE (unit_nr, '(T2,A,A,A,A,A)') "!", repeat("-", 27), &
141  " Excited State Energy ", repeat("-", 28), "!"
142  WRITE (unit_nr, '(T2,A,T75,I6)') "Results for Excited State Nr.", abs(ex_env%state)
143  WRITE (unit_nr, '(T2,A,T65,F16.10)') "Excitation Energy [Hartree] ", ex_env%evalue
144  WRITE (unit_nr, '(T2,A,T65,F16.10)') "Total Energy [Hartree]", energy%total
145  END IF
146  END IF
147 
148  IF (unit_nr > 0) THEN
149  WRITE (unit_nr, '(T2,A,A,A)') "!", repeat("-", 77), "!"
150  END IF
151 
152  END IF
153 
154  CALL timestop(handle)
155 
156  END SUBROUTINE excited_state_energy
157 
158 ! **************************************************************************************************
159 
160 END MODULE excited_states
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition: atomic_kind_types.F:223
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_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_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition: cp_log_handling.F:567
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
ex_property_calculation
Routines for property calculations of excited states.
Definition: ex_property_calculation.F:14
ex_property_calculation::ex_properties
subroutine, public ex_properties(qs_env, matrix_pe, p_env)
...
Definition: ex_property_calculation.F:83
excited_states
Routines for total energy and forces of excited states.
Definition: excited_states.F:14
excited_states::excited_state_energy
subroutine, public excited_state_energy(qs_env, calculate_forces)
Excited state energy and forces.
Definition: excited_states.F:63
exstates_types
Types for excited states potential energies.
Definition: exstates_types.F:14
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
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_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Set the QUICKSTEP environment.
Definition: qs_environment_types.F:1035
qs_force_types
Definition: qs_force_types.F:13
qs_force_types::sum_qs_force
subroutine, public sum_qs_force(qs_force_out, qs_force_in)
Sum up two qs_force entities qs_force_out = qs_force_out + qs_force_in.
Definition: qs_force_types.F:292
qs_force_types::deallocate_qs_force
subroutine, public deallocate_qs_force(qs_force)
Deallocate a Quickstep force data structure.
Definition: qs_force_types.F:131
qs_force_types::zero_qs_force
subroutine, public zero_qs_force(qs_force)
Initialize a Quickstep force data structure.
Definition: qs_force_types.F:250
qs_force_types::allocate_qs_force
subroutine, public allocate_qs_force(qs_force, natom_of_kind)
Allocate a Quickstep force data structure.
Definition: qs_force_types.F:79
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition: qs_p_env_types.F:14
qs_p_env_types::p_env_release
subroutine, public p_env_release(p_env)
relases the given p_env (see doc/ReferenceCounting.html)
Definition: qs_p_env_types.F:99
response_solver
Calculate the CPKS equation and the resulting forces.
Definition: response_solver.F:17
response_solver::response_force_xtb
subroutine, public response_force_xtb(qs_env, p_env, matrix_hz, ex_env, debug)
...
Definition: response_solver.F:2509
response_solver::response_force
subroutine, public response_force(qs_env, vh_rspace, vxc_rspace, vtau_rspace, vadmm_rspace, matrix_hz, matrix_pz, matrix_pz_admm, matrix_wz, zehartree, zexc, zexc_aux_fit, rhopz_r, p_env, ex_env, debug)
...
Definition: response_solver.F:813
response_solver::response_equation
subroutine, public response_equation(qs_env, p_env, cpmos, iounit, lr_section)
Initializes vectors for MO-coefficient based linear response solver and calculates response density,...
Definition: response_solver.F:651