d5/d8c/qs__tddfpt__module_8F_source.html

 !--------------------------------------------------------------------------------------------------!

 !   CP2K: A general program to perform molecular dynamics simulations                              !

 !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !

 !                                                                                                  !

 !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

 !--------------------------------------------------------------------------------------------------!


 ! **************************************************************************************************

 !> \brief Performs density functional perturbation theory (tddfpt) calculations.

 !>      Uses the self consistent approach. The tddfpt calculation uses the ground

 !>      state of the unperturbed system as the initial state.

 ! **************************************************************************************************

 MODULE qs_tddfpt_module

    USE bibliography,                    ONLY: iannuzzi2005,&

                                               cite_reference

    USE cp_log_handling,                 ONLY: cp_get_default_logger,&

                                               cp_logger_get_default_io_unit,&

                                               cp_logger_type

    USE cp_output_handling,              ONLY: cp_print_key_finished_output,&

                                               cp_print_key_unit_nr

    USE dbcsr_api,                       ONLY: dbcsr_p_type

    USE header,                          ONLY: tddfpt_header

    USE input_constants,                 ONLY: oe_gllb,&

                                               oe_lb,&

                                               oe_none,&

                                               oe_saop,&

                                               oe_sic,&

                                               tddfpt_excitations

    USE input_section_types,             ONLY: section_get_ival,&

                                               section_vals_create,&

                                               section_vals_get_subs_vals,&

                                               section_vals_release,&

                                               section_vals_retain,&

                                               section_vals_set_subs_vals,&

                                               section_vals_type,&

                                               section_vals_val_get

    USE qs_energy_types,                 ONLY: qs_energy_type

    USE qs_environment_types,            ONLY: get_qs_env,&

                                               qs_environment_type

    USE qs_ks_methods,                   ONLY: qs_ks_build_kohn_sham_matrix

    USE qs_ks_types,                     ONLY: qs_ks_env_type,&

                                               set_ks_env

    USE qs_p_env_types,                  ONLY: qs_p_env_type

    USE qs_rho_types,                    ONLY: qs_rho_type

    USE qs_scf_types,                    ONLY: qs_scf_env_type

    USE qs_tddfpt_eigensolver,           ONLY: eigensolver

    USE qs_tddfpt_types,                 ONLY: tddfpt_env_type

    USE qs_tddfpt_utils,                 ONLY: find_contributions,&

                                               tddfpt_cleanup,&

                                               tddfpt_init

    USE xc_pot_saop,                     ONLY: add_saop_pot

 #include "./base/base_uses.f90"


    IMPLICIT NONE


    PRIVATE

    PUBLIC :: tddfpt_calculation


    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt_module'


 CONTAINS


 ! **************************************************************************************************

 !> \brief Performs the perturbation calculation

 !> \param qs_env ...

 ! **************************************************************************************************

    SUBROUTINE tddfpt_calculation(qs_env)


       TYPE(qs_environment_type), POINTER                 :: qs_env


       CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_calculation'


       INTEGER                                            :: handle, iw

       TYPE(cp_logger_type), POINTER                      :: logger

       TYPE(qs_ks_env_type), POINTER                      :: ks_env

       TYPE(qs_p_env_type)                                :: p_env

       TYPE(section_vals_type), POINTER                   :: dft_section, input

       TYPE(tddfpt_env_type)                              :: t_env


       NULLIFY (logger)

       logger => cp_get_default_logger()

       NULLIFY (input, ks_env)

       CALL get_qs_env(qs_env, ks_env=ks_env, input=input)

       dft_section => section_vals_get_subs_vals(input, "DFT")


       IF (section_get_ival(dft_section, "EXCITATIONS") /= tddfpt_excitations) RETURN

       CALL cite_reference(iannuzzi2005)


       CALL timeset(routinen, handle)


       IF (section_get_ival(dft_section, "TDDFPT%OE_CORR") /= oe_none) THEN

          CALL orbital_eigenvalue_correction(qs_env)

       END IF


       iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", &

                                 extension=".Log")

       CALL tddfpt_header(iw)

       CALL cp_print_key_finished_output(iw, logger, dft_section, &

                                         "PRINT%PROGRAM_BANNER")


       !---------------------------------------!

       ! we don't want to update the KS matrix !

       !---------------------------------------!

       CALL set_ks_env(ks_env, rho_changed=.false.)


       CALL tddfpt_init(p_env, t_env, qs_env)


       CALL eigensolver(p_env, qs_env, t_env)


       CALL find_contributions(qs_env, t_env)


       CALL tddfpt_cleanup(t_env, p_env)


       CALL timestop(handle)


    END SUBROUTINE tddfpt_calculation


 ! **************************************************************************************************

 !> \brief Apply a special potential to obtain better

 !>       orbital eigenvalues.

 !> \param qs_env ...

 ! **************************************************************************************************

    SUBROUTINE orbital_eigenvalue_correction(qs_env)


       TYPE(qs_environment_type), POINTER                 :: qs_env


       INTEGER                                            :: oe_corr, output_unit

       TYPE(cp_logger_type), POINTER                      :: logger

       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_ks

       TYPE(qs_energy_type), POINTER                      :: energy

       TYPE(qs_rho_type), POINTER                         :: rho

       TYPE(qs_scf_env_type), POINTER                     :: scf_env

       TYPE(section_vals_type), POINTER                   :: input, xc_fun_orig, xc_fun_tmp


       cpassert(ASSOCIATED(qs_env))


       NULLIFY (logger, scf_env, input, energy, matrix_ks, rho)

       logger => cp_get_default_logger()

       output_unit = cp_logger_get_default_io_unit(logger)


       IF (output_unit > 0) THEN

          WRITE (output_unit, "(2X,A)") "", &

             "-----------------------------------------------------------------------------", &

             "-                    orbital eigenvalue correction started                  -", &

             "-----------------------------------------------------------------------------", &

             ""

       END IF


       CALL get_qs_env(qs_env, &

                       scf_env=scf_env, &

                       input=input, &

                       matrix_ks=matrix_ks, &

                       rho=rho)


       !----------------------!

       ! KS matrix without XC !

       !----------------------!

       xc_fun_orig => section_vals_get_subs_vals(input, "DFT%XC%XC_FUNCTIONAL")

       CALL section_vals_retain(xc_fun_orig)

       NULLIFY (xc_fun_tmp)

       CALL section_vals_create(xc_fun_tmp, xc_fun_orig%section)

       CALL section_vals_set_subs_vals(input, "DFT%XC%XC_FUNCTIONAL", xc_fun_tmp)

       CALL section_vals_release(xc_fun_tmp)


       CALL get_qs_env(qs_env, energy=energy)

       CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., &

                                         just_energy=.false.)


       CALL section_vals_set_subs_vals(input, "DFT%XC%XC_FUNCTIONAL", xc_fun_orig)

       CALL section_vals_release(xc_fun_orig)


       CALL section_vals_val_get(input, "DFT%TDDFPT%OE_CORR", i_val=oe_corr)

       IF (oe_corr == oe_saop .OR. &

           oe_corr == oe_lb .OR. &

           oe_corr == oe_gllb) THEN

          CALL add_saop_pot(matrix_ks, qs_env, oe_corr)

       ELSE IF (oe_corr == oe_sic) THEN

       END IF


    END SUBROUTINE orbital_eigenvalue_correction


 END MODULE qs_tddfpt_module

bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28

bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition: bibliography.F:43

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

header
Definition: header.F:13

header::tddfpt_header
subroutine, public tddfpt_header(iw)
...
Definition: header.F:122

input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17

input_constants::oe_saop
integer, parameter, public oe_saop
Definition: input_constants.F:584

input_constants::tddfpt_excitations
integer, parameter, public tddfpt_excitations
Definition: input_constants.F:590

input_constants::oe_none
integer, parameter, public oe_none
Definition: input_constants.F:584

input_constants::oe_lb
integer, parameter, public oe_lb
Definition: input_constants.F:584

input_constants::oe_sic
integer, parameter, public oe_sic
Definition: input_constants.F:584

input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition: input_constants.F:584

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_create
recursive subroutine, public section_vals_create(section_vals, section)
creates a object where to store the values of a section
Definition: input_section_types.F:601

input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition: input_section_types.F:973

input_section_types::section_vals_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition: input_section_types.F:631

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_set_subs_vals
subroutine, public section_vals_set_subs_vals(section_vals, subsection_name, new_section_vals, i_rep_section)
replaces of the requested subsection with the one given
Definition: input_section_types.F:1679

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

input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition: input_section_types.F:646

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::qs_ks_build_kohn_sham_matrix
subroutine, public qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix)
routine where the real calculations are made: the KS matrix is calculated
Definition: qs_ks_methods.F:173

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_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition: qs_p_env_types.F:14

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_scf_types
module that contains the definitions of the scf types
Definition: qs_scf_types.F:14

qs_tddfpt_eigensolver
Definition: qs_tddfpt_eigensolver.F:9

qs_tddfpt_eigensolver::eigensolver
subroutine, public eigensolver(p_env, qs_env, t_env)
...
Definition: qs_tddfpt_eigensolver.F:74

qs_tddfpt_module
Performs density functional perturbation theory (tddfpt) calculations. Uses the self consistent appro...
Definition: qs_tddfpt_module.F:13

qs_tddfpt_module::tddfpt_calculation
subroutine, public tddfpt_calculation(qs_env)
Performs the perturbation calculation.
Definition: qs_tddfpt_module.F:68

qs_tddfpt_types
Definition: qs_tddfpt_types.F:9

qs_tddfpt_utils
Definition: qs_tddfpt_utils.F:12

qs_tddfpt_utils::find_contributions
subroutine, public find_contributions(qs_env, t_env)
...
Definition: qs_tddfpt_utils.F:275

qs_tddfpt_utils::tddfpt_init
subroutine, public tddfpt_init(p_env, t_env, qs_env)
Initialize some necessary structures for a tddfpt calculation.
Definition: qs_tddfpt_utils.F:79

qs_tddfpt_utils::tddfpt_cleanup
subroutine, public tddfpt_cleanup(t_env, p_env)
...
Definition: qs_tddfpt_utils.F:133

xc_pot_saop
Calculate the saop potential.
Definition: xc_pot_saop.F:11

xc_pot_saop::add_saop_pot
subroutine, public add_saop_pot(ks_matrix, qs_env, oe_corr)
...
Definition: xc_pot_saop.F:126

qs_tddfpt_types::tddfpt_env_type
Definition: qs_tddfpt_types.F:32