casida.F90 File Reference

Go to the source code of this file.

Modules
module	casida_oct_m
	This module implements the Casida equations for excited states.

Data Types
type	casida_oct_m::casida_t
	This class contains all parameters, needed for Casida calculations. More...
type	casida_oct_m::casida_save_pot_t

Functions/Subroutines
subroutine, public	casida_oct_m::casida_run_init ()
subroutine, public	casida_oct_m::casida_run (system, from_scratch)
subroutine	casida_oct_m::casida_run_legacy (sys, fromScratch)
subroutine	casida_oct_m::casida_type_init (cas, sys)
	allocates stuff, and constructs the arrays pair_i and pair_j More...
subroutine	casida_oct_m::casida_type_end (cas)
subroutine	casida_oct_m::casida_work (sys, cas)
	this subroutine calculates electronic excitation energies using the matrix formulation of M. Petersilka, or of M. Casida More...
subroutine	solve_eps_diff
subroutine	fxc_add_adsic (namespace, ks, st, mesh, cas)
real(real64) function	casida_oct_m::casida_matrix_factor (cas, sys)
subroutine	casida_oct_m::qcasida_write (cas, namespace)
character(len=80) pure function	casida_oct_m::theory_name (cas)
logical function	casida_oct_m::isnt_degenerate (cas, st, ia, jb)
integer function	casida_oct_m::get_global_row (cas, jb_local)
integer function	casida_oct_m::get_global_col (cas, ia_local)
subroutine	casida_oct_m::local_indices (cas, ia, jb, on_this_processor, ia_local, jb_local)
subroutine	casida_oct_m::doscillator_strengths (cas, mesh, st)
real(real64) function, dimension(cas%n_pairs)	casida_oct_m::dks_matrix_elements (cas, st, mesh, dv)
real(real64) function	casida_oct_m::dtransition_matrix_element (cas, ia, xx)
	calculate transition matrix elements More...
subroutine	casida_oct_m::dtransition_density (cas, st, mesh, ia, n0I)
subroutine	casida_oct_m::dget_transition_densities (cas, sys)
subroutine	casida_oct_m::dcasida_get_rho (st, mesh, ii, ia, kk, rho)
subroutine	casida_oct_m::dcasida_calc_lr_hmat1 (sys, pert, hvar, lr_hmat1, is_saved, st_start, st_end, ik)
	calculate one-particle matrix elements of perturbation More...
subroutine	casida_oct_m::dcasida_lr_hmat2 (cas, st, lr_hmat1, ik)
	calculate two-particle matrix elements of perturbation More...
subroutine	casida_oct_m::dcasida_get_matrix (cas, namespace, hm, st, ks, mesh, matrix, xc, restart_file, is_forces)
subroutine	load_saved (matrix, is_saved, restart_file)
subroutine	casida_oct_m::dwrite_k_term (cas, mat_val, iunit, ia, jb)
	write matrix element to casida_restart file More...
subroutine	casida_oct_m::dcasida_forces (cas, sys, mesh, st)
subroutine	casida_oct_m::dcasida_get_lr_hmat1 (cas, sys, iatom, idir, dl_rho, lr_hmat1)
subroutine	casida_oct_m::dcasida_solve (cas, sys)
subroutine	casida_oct_m::dcasida_write (cas, sys)
subroutine	casida_oct_m::dwrite_implied_occupations (cas, iunit, ind)
subroutine	casida_oct_m::dwrite_distributed_matrix (cas, matrix, filename)
real(real64) function	casida_oct_m::dallreduce_sum (cas, variable)
subroutine	casida_oct_m::zoscillator_strengths (cas, mesh, st)
complex(real64) function, dimension(cas%n_pairs)	casida_oct_m::zks_matrix_elements (cas, st, mesh, dv)
complex(real64) function	casida_oct_m::ztransition_matrix_element (cas, ia, xx)
	calculate transition matrix elements More...
subroutine	casida_oct_m::ztransition_density (cas, st, mesh, ia, n0I)
subroutine	casida_oct_m::zget_transition_densities (cas, sys)
subroutine	casida_oct_m::zcasida_get_rho (st, mesh, ii, ia, kk, rho)
subroutine	casida_oct_m::zcasida_calc_lr_hmat1 (sys, pert, hvar, lr_hmat1, is_saved, st_start, st_end, ik)
	calculate one-particle matrix elements of perturbation More...
subroutine	casida_oct_m::zcasida_lr_hmat2 (cas, st, lr_hmat1, ik)
	calculate two-particle matrix elements of perturbation More...
subroutine	casida_oct_m::zcasida_get_matrix (cas, namespace, hm, st, ks, mesh, matrix, xc, restart_file, is_forces)
subroutine	load_saved (matrix, is_saved, restart_file)
subroutine	casida_oct_m::zwrite_k_term (cas, mat_val, iunit, ia, jb)
	write matrix element to casida_restart file More...
subroutine	casida_oct_m::zcasida_forces (cas, sys, mesh, st)
subroutine	casida_oct_m::zcasida_get_lr_hmat1 (cas, sys, iatom, idir, dl_rho, lr_hmat1)
subroutine	casida_oct_m::zcasida_solve (cas, sys)
subroutine	casida_oct_m::zcasida_write (cas, sys)
subroutine	casida_oct_m::zwrite_implied_occupations (cas, iunit, ind)
subroutine	casida_oct_m::zwrite_distributed_matrix (cas, matrix, filename)
complex(real64) function	casida_oct_m::zallreduce_sum (cas, variable)

Variables
integer, parameter	casida_oct_m::casida_eps_diff = 1
integer, parameter	casida_oct_m::casida_petersilka = 2
integer, parameter	casida_oct_m::casida_tamm_dancoff = 4
integer, parameter	casida_oct_m::casida_variational = 8
integer, parameter	casida_oct_m::casida_casida = 16
integer, parameter	casida_oct_m::solver_elpa = 1
integer, parameter	casida_oct_m::solver_scalapack = 2

Function/Subroutine Documentation

solve_eps_diff()

subroutine casida_work::solve_eps_diff

private

Definition at line 1112 of file casida.F90.

fxc_add_adsic()

subroutine casida_work::fxc_add_adsic ( type(namespace_t), intent(in)  namespace, type(v_ks_t), intent(in)  ks, type(states_elec_t), intent(in)  st, type(mesh_t), intent(in)  mesh, type(casida_t), intent(inout)  cas  )

private

Definition at line 1145 of file casida.F90.

load_saved() [1/2]

subroutine dcasida_get_matrix::load_saved ( real(real64), dimension(:,:), intent(out)  matrix, logical, dimension(:,:), intent(out)  is_saved, character(len=*), intent(in)  restart_file  )

private

Definition at line 2179 of file casida.F90.

load_saved() [2/2]

subroutine zcasida_get_matrix::load_saved ( complex(real64), dimension(:,:), intent(out)  matrix, logical, dimension(:,:), intent(out)  is_saved, character(len=*), intent(in)  restart_file  )

private

Definition at line 3910 of file casida.F90.