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This module implements the Casida equations for excited states. More...
This module implements the Casida equations for excited states.
Data Types | |
type | casida_save_pot_t |
type | casida_t |
This class contains all parameters, needed for Casida calculations. More... | |
Functions/Subroutines | |
subroutine, public | casida_run (system, from_scratch) |
subroutine | casida_run_legacy (sys, fromScratch) |
subroutine | casida_type_init (cas, sys) |
allocates stuff, and constructs the arrays pair_i and pair_j More... | |
subroutine | casida_type_end (cas) |
subroutine | casida_work (sys, cas) |
this subroutine calculates electronic excitation energies using the matrix formulation of M. Petersilka, or of M. Casida More... | |
real(real64) function | casida_matrix_factor (cas, sys) |
subroutine | qcasida_write (cas, namespace) |
character(len=80) pure function | theory_name (cas) |
logical function | isnt_degenerate (cas, st, ia, jb) |
integer function | get_global_row (cas, jb_local) |
integer function | get_global_col (cas, ia_local) |
subroutine | local_indices (cas, ia, jb, on_this_processor, ia_local, jb_local) |
subroutine | doscillator_strengths (cas, mesh, st) |
real(real64) function, dimension(cas%n_pairs) | dks_matrix_elements (cas, st, mesh, dv) |
real(real64) function | dtransition_matrix_element (cas, ia, xx) |
calculate transition matrix elements More... | |
subroutine | dtransition_density (cas, st, mesh, ia, n0I) |
subroutine | dget_transition_densities (cas, sys) |
subroutine | dcasida_get_rho (st, mesh, ii, ia, kk, rho) |
subroutine | 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 | dcasida_lr_hmat2 (cas, st, lr_hmat1, ik) |
calculate two-particle matrix elements of perturbation More... | |
subroutine | dcasida_get_matrix (cas, namespace, hm, st, ks, gr, matrix, fxc, fxc_grad, fxc_grad_spin, restart_file, is_forces) |
subroutine | dwrite_k_term (cas, mat_val, iunit, ia, jb) |
write matrix element to casida_restart file More... | |
subroutine | dcasida_forces (cas, sys, gr, st) |
subroutine | dcasida_get_lr_hmat1 (cas, sys, iatom, idir, dl_rho, lr_hmat1) |
subroutine | dcasida_solve (cas, sys) |
subroutine | dcasida_write (cas, sys) |
subroutine | dwrite_implied_occupations (cas, iunit, ind) |
subroutine | dwrite_distributed_matrix (cas, matrix, filename) |
real(real64) function | dallreduce_sum (cas, variable) |
subroutine | zoscillator_strengths (cas, mesh, st) |
complex(real64) function, dimension(cas%n_pairs) | zks_matrix_elements (cas, st, mesh, dv) |
complex(real64) function | ztransition_matrix_element (cas, ia, xx) |
calculate transition matrix elements More... | |
subroutine | ztransition_density (cas, st, mesh, ia, n0I) |
subroutine | zget_transition_densities (cas, sys) |
subroutine | zcasida_get_rho (st, mesh, ii, ia, kk, rho) |
subroutine | 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 | zcasida_lr_hmat2 (cas, st, lr_hmat1, ik) |
calculate two-particle matrix elements of perturbation More... | |
subroutine | zcasida_get_matrix (cas, namespace, hm, st, ks, gr, matrix, fxc, fxc_grad, fxc_grad_spin, restart_file, is_forces) |
subroutine | zwrite_k_term (cas, mat_val, iunit, ia, jb) |
write matrix element to casida_restart file More... | |
subroutine | zcasida_forces (cas, sys, gr, st) |
subroutine | zcasida_get_lr_hmat1 (cas, sys, iatom, idir, dl_rho, lr_hmat1) |
subroutine | zcasida_solve (cas, sys) |
subroutine | zcasida_write (cas, sys) |
subroutine | zwrite_implied_occupations (cas, iunit, ind) |
subroutine | zwrite_distributed_matrix (cas, matrix, filename) |
complex(real64) function | zallreduce_sum (cas, variable) |
Variables | |
integer, parameter | casida_eps_diff = 1 |
integer, parameter | casida_petersilka = 2 |
integer, parameter | casida_tamm_dancoff = 4 |
integer, parameter | casida_variational = 8 |
integer, parameter | casida_casida = 16 |
integer, parameter | solver_elpa = 1 |
integer, parameter | solver_scalapack = 2 |
subroutine, public casida_oct_m::casida_run | ( | class(*), intent(inout) | system, |
logical, intent(in) | from_scratch | ||
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Definition at line 291 of file casida.F90.
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Definition at line 309 of file casida.F90.
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allocates stuff, and constructs the arrays pair_i and pair_j
Definition at line 761 of file casida.F90.
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Definition at line 885 of file casida.F90.
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this subroutine calculates electronic excitation energies using the matrix formulation of M. Petersilka, or of M. Casida
Definition at line 940 of file casida.F90.
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Definition at line 1154 of file casida.F90.
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Definition at line 1175 of file casida.F90.
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Definition at line 1213 of file casida.F90.
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Definition at line 1233 of file casida.F90.
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Definition at line 1247 of file casida.F90.
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Definition at line 1261 of file casida.F90.
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Definition at line 1275 of file casida.F90.
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Definition at line 1363 of file casida.F90.
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Definition at line 1499 of file casida.F90.
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calculate transition matrix elements
Casida: \( \vec{d}_k = \sum_{cv} \vec{d}_{cv} x_{cv} \sqrt{\frac{\epsilon_c - \epsilon_v}{\omega_k}} \) others: \( \vec{d}_k = \sum_{cv} \vec{d}_{cv} x_{cv} \)
[in] | xx | these are KS matrix elements |
Definition at line 1541 of file casida.F90.
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Definition at line 1579 of file casida.F90.
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Definition at line 1622 of file casida.F90.
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Definition at line 1655 of file casida.F90.
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calculate one-particle matrix elements of perturbation
Definition at line 1692 of file casida.F90.
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calculate two-particle matrix elements of perturbation
Definition at line 1740 of file casida.F90.
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calculates the matrix elements <i(p),a(p)|v|j(q),b(q)> and/or <i(p),a(p)|xc|j(q),b(q)>
no need to get rho twice
Definition at line 1776 of file casida.F90.
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write matrix element to casida_restart file
Definition at line 2238 of file casida.F90.
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Definition at line 2254 of file casida.F90.
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Definition at line 2403 of file casida.F90.
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Definition at line 2515 of file casida.F90.
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Definition at line 2652 of file casida.F90.
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Definition at line 2813 of file casida.F90.
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Definition at line 2852 of file casida.F90.
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Definition at line 2875 of file casida.F90.
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Definition at line 2968 of file casida.F90.
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Definition at line 3104 of file casida.F90.
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calculate transition matrix elements
Casida: \( \vec{d}_k = \sum_{cv} \vec{d}_{cv} x_{cv} \sqrt{\frac{\epsilon_c - \epsilon_v}{\omega_k}} \) others: \( \vec{d}_k = \sum_{cv} \vec{d}_{cv} x_{cv} \)
[in] | xx | these are KS matrix elements |
Definition at line 3146 of file casida.F90.
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Definition at line 3184 of file casida.F90.
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Definition at line 3227 of file casida.F90.
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Definition at line 3260 of file casida.F90.
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calculate one-particle matrix elements of perturbation
Definition at line 3297 of file casida.F90.
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calculate two-particle matrix elements of perturbation
Definition at line 3345 of file casida.F90.
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calculates the matrix elements <i(p),a(p)|v|j(q),b(q)> and/or <i(p),a(p)|xc|j(q),b(q)>
no need to get rho twice
Definition at line 3381 of file casida.F90.
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write matrix element to casida_restart file
Definition at line 3843 of file casida.F90.
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Definition at line 3859 of file casida.F90.
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Definition at line 4008 of file casida.F90.
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Definition at line 4120 of file casida.F90.
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Definition at line 4257 of file casida.F90.
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Definition at line 4418 of file casida.F90.
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Definition at line 4457 of file casida.F90.
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Definition at line 4480 of file casida.F90.
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Definition at line 190 of file casida.F90.
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Definition at line 190 of file casida.F90.
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Definition at line 190 of file casida.F90.
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Definition at line 190 of file casida.F90.
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Definition at line 190 of file casida.F90.
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Definition at line 197 of file casida.F90.
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Definition at line 197 of file casida.F90.