21 USE dbcsr_api,
ONLY: dbcsr_p_type
52#include "./base/base_uses.f90"
59 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'qs_tddfpt_module'
71 CHARACTER(LEN=*),
PARAMETER :: routinen =
'tddfpt_calculation'
82 NULLIFY (input, ks_env)
83 CALL get_qs_env(qs_env, ks_env=ks_env, input=input)
89 CALL timeset(routinen, handle)
92 CALL orbital_eigenvalue_correction(qs_env)
99 "PRINT%PROGRAM_BANNER")
114 CALL timestop(handle)
123 SUBROUTINE orbital_eigenvalue_correction(qs_env)
127 INTEGER :: oe_corr, output_unit
129 TYPE(dbcsr_p_type),
DIMENSION(:),
POINTER :: matrix_ks
135 cpassert(
ASSOCIATED(qs_env))
137 NULLIFY (logger, scf_env, input, energy, matrix_ks, rho)
141 IF (output_unit > 0)
THEN
142 WRITE (output_unit,
"(2X,A)")
"", &
143 "-----------------------------------------------------------------------------", &
144 "- orbital eigenvalue correction started -", &
145 "-----------------------------------------------------------------------------", &
152 matrix_ks=matrix_ks, &
174 oe_corr ==
oe_lb .OR. &
177 ELSE IF (oe_corr ==
oe_sic)
THEN
180 END SUBROUTINE orbital_eigenvalue_correction
collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public iannuzzi2005
various routines to log and control the output. The idea is that decisions about where to log should ...
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...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
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)
...
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,...
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.
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
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
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)
...
basis types for the calculation of the perturbation of density theory.
superstucture that hold various representations of the density and keeps track of which ones are vali...
module that contains the definitions of the scf types
subroutine, public eigensolver(p_env, qs_env, t_env)
...
Performs density functional perturbation theory (tddfpt) calculations. Uses the self consistent appro...
subroutine, public tddfpt_calculation(qs_env)
Performs the perturbation calculation.
subroutine, public find_contributions(qs_env, t_env)
...
subroutine, public tddfpt_init(p_env, t_env, qs_env)
Initialize some necessary structures for a tddfpt calculation.
subroutine, public tddfpt_cleanup(t_env, p_env)
...
Calculate the saop potential.
subroutine, public add_saop_pot(ks_matrix, qs_env, oe_corr)
...
type of a logger, at the moment it contains just a print level starting at which level it should be l...
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system ...
keeps the density in various representations, keeping track of which ones are valid.
1.9.8