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em_resp.F90 File Reference

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Modules

module  em_resp_oct_m
 

Data Types

type  em_resp_oct_m::em_resp_t
 

Functions/Subroutines

subroutine, public em_resp_oct_m::em_resp_run (system, from_scratch)
 
subroutine em_resp_oct_m::em_resp_run_legacy (sys, fromScratch)
 
subroutine parse_input ()
 
subroutine info ()
 
subroutine drun_sternheimer (em_vars, namespace, space, gr, kpoints, st, hm, mc, ions)
 
subroutine dcalc_properties_linear (em_vars, namespace, space, gr, kpoints, st, hm, xc, ions, outp)
 
subroutine dcalc_properties_nonlinear (em_vars, namespace, space, gr, st, hm, xc)
 
subroutine zrun_sternheimer (em_vars, namespace, space, gr, kpoints, st, hm, mc, ions)
 
subroutine zcalc_properties_linear (em_vars, namespace, space, gr, kpoints, st, hm, xc, ions, outp)
 
subroutine zcalc_properties_nonlinear (em_vars, namespace, space, gr, st, hm, xc)
 
subroutine em_resp_oct_m::em_resp_output (st, namespace, space, gr, hm, ions, outp, sh, em_vars, iomega, ifactor)
 
subroutine write_eta ()
 
subroutine cross_section_header (out_file)
 Note: this should be in spectrum.F90. More...
 
subroutine out_polarizability ()
 
subroutine out_dielectric_constant ()
 epsilon = 1 + 4 * pi * alpha/volume More...
 
subroutine out_susceptibility ()
 
subroutine out_wfn_and_densities ()
 
subroutine out_circular_dichroism ()
 See D Varsano, LA Espinosa Leal, Xavier Andrade, MAL Marques, Rosa di Felice, Angel Rubio, Phys. Chem. Chem. Phys. 11, 4481 (2009) More...
 
subroutine out_magnetooptics
 
subroutine, public em_resp_oct_m::out_hyperpolarizability (box, beta, freq_factor, converged, dirname, namespace)
 Ref: David M Bishop, Rev Mod Phys 62, 343 (1990) beta generalized to lack of Kleinman symmetry. More...
 
subroutine calc_beta_hrs (box, beta, HRS_VV, HRS_HV)
 calculate hyper-Rayleigh scattering hyperpolarizabilities SJ Cyvin, JE Rauch, and JC Decius, J Chem Phys 43, 4083 (1965) generalized to avoid assumption of Kleinman symmetry (permutation of indices) as in R Bersohn, Y-H Pao, and HL Frisch, J Chem Phys 45, 3184 (1966) More...
 

Variables

integer, parameter em_resp_oct_m::perturbation_electric = 1
 
integer, parameter em_resp_oct_m::perturbation_magnetic = 2
 
integer, parameter em_resp_oct_m::perturbation_none = 0
 

Function/Subroutine Documentation

◆ parse_input()

subroutine em_resp_run_legacy::parse_input
private

Definition at line 815 of file em_resp.F90.

◆ info()

subroutine em_resp_run_legacy::info
private

Definition at line 1092 of file em_resp.F90.

◆ drun_sternheimer()

subroutine em_resp_run_legacy::drun_sternheimer ( type(em_resp_t), intent(inout)  em_vars,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(kpoints_t), intent(in)  kpoints,
type(states_elec_t), intent(inout)  st,
type(hamiltonian_elec_t), intent(inout)  hm,
type(multicomm_t), intent(in)  mc,
type(ions_t), intent(in)  ions 
)
private

Definition at line 1192 of file em_resp.F90.

◆ dcalc_properties_linear()

subroutine em_resp_run_legacy::dcalc_properties_linear ( type(em_resp_t), intent(inout)  em_vars,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(kpoints_t), intent(in)  kpoints,
type(states_elec_t), intent(inout)  st,
type(hamiltonian_elec_t), intent(inout)  hm,
type(xc_t), intent(in)  xc,
type(ions_t), intent(in)  ions,
type(output_t), intent(in)  outp 
)
private

Definition at line 1693 of file em_resp.F90.

◆ dcalc_properties_nonlinear()

subroutine em_resp_run_legacy::dcalc_properties_nonlinear ( type(em_resp_t), intent(inout)  em_vars,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(states_elec_t), intent(in)  st,
type(hamiltonian_elec_t), intent(inout)  hm,
type(xc_t), intent(in)  xc 
)
private

Definition at line 1822 of file em_resp.F90.

◆ zrun_sternheimer()

subroutine em_resp_run_legacy::zrun_sternheimer ( type(em_resp_t), intent(inout)  em_vars,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(kpoints_t), intent(in)  kpoints,
type(states_elec_t), intent(inout)  st,
type(hamiltonian_elec_t), intent(inout)  hm,
type(multicomm_t), intent(in)  mc,
type(ions_t), intent(in)  ions 
)
private

Definition at line 1927 of file em_resp.F90.

◆ zcalc_properties_linear()

subroutine em_resp_run_legacy::zcalc_properties_linear ( type(em_resp_t), intent(inout)  em_vars,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(kpoints_t), intent(in)  kpoints,
type(states_elec_t), intent(inout)  st,
type(hamiltonian_elec_t), intent(inout)  hm,
type(xc_t), intent(in)  xc,
type(ions_t), intent(in)  ions,
type(output_t), intent(in)  outp 
)
private

Definition at line 2428 of file em_resp.F90.

◆ zcalc_properties_nonlinear()

subroutine em_resp_run_legacy::zcalc_properties_nonlinear ( type(em_resp_t), intent(inout)  em_vars,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(states_elec_t), intent(in)  st,
type(hamiltonian_elec_t), intent(inout)  hm,
type(xc_t), intent(in)  xc 
)
private

Definition at line 2557 of file em_resp.F90.

◆ write_eta()

subroutine em_resp_output::write_eta
private

Definition at line 2696 of file em_resp.F90.

◆ cross_section_header()

subroutine em_resp_output::cross_section_header ( integer, intent(in)  out_file)
private

Note: this should be in spectrum.F90.

Definition at line 2714 of file em_resp.F90.

◆ out_polarizability()

subroutine em_resp_output::out_polarizability
private

Definition at line 2748 of file em_resp.F90.

◆ out_dielectric_constant()

subroutine em_resp_output::out_dielectric_constant
private

epsilon = 1 + 4 * pi * alpha/volume

Definition at line 2811 of file em_resp.F90.

◆ out_susceptibility()

subroutine em_resp_output::out_susceptibility
private

Definition at line 2934 of file em_resp.F90.

◆ out_wfn_and_densities()

subroutine em_resp_output::out_wfn_and_densities
private

Definition at line 3001 of file em_resp.F90.

◆ out_circular_dichroism()

subroutine em_resp_output::out_circular_dichroism
private

See D Varsano, LA Espinosa Leal, Xavier Andrade, MAL Marques, Rosa di Felice, Angel Rubio, Phys. Chem. Chem. Phys. 11, 4481 (2009)

Definition at line 3046 of file em_resp.F90.

◆ out_magnetooptics()

subroutine em_resp_output::out_magnetooptics
private

Definition at line 3108 of file em_resp.F90.

◆ calc_beta_hrs()

subroutine out_hyperpolarizability::calc_beta_hrs ( class(box_t), intent(in)  box,
complex(real64), dimension(:, :, :), intent(in)  beta,
complex(real64), intent(out)  HRS_VV,
complex(real64), intent(out)  HRS_HV 
)
private

calculate hyper-Rayleigh scattering hyperpolarizabilities SJ Cyvin, JE Rauch, and JC Decius, J Chem Phys 43, 4083 (1965) generalized to avoid assumption of Kleinman symmetry (permutation of indices) as in R Bersohn, Y-H Pao, and HL Frisch, J Chem Phys 45, 3184 (1966)

Definition at line 3366 of file em_resp.F90.