v_ks_photon.F90 File Reference

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Modules
module	v_ks_photon_oct_m
	QEDFT / electron-photon (cavity) extension of the Kohn-Sham potential.

Data Types
type	v_ks_photon_oct_m::v_ks_photon_t
	Photon (QEDFT) part of v_ks_t. More...

Functions/Subroutines
subroutine	v_ks_photon_oct_m::v_ks_photon_init (this, namespace)
	Parse the QEDFT input variables and set photon defaults. More...
subroutine	v_ks_photon_oct_m::v_ks_photon_init_xc (this, namespace, space, gr, st)
	Initialize the photon-free exchange object when a QEDFT functional is selected. More...
subroutine	v_ks_photon_oct_m::v_ks_photon_setup (this, namespace, modes, gr, st, ions, mc, space, xc, xc_family, oep_level)
	Set up the photon modes, mean-field object and photon OEP (called after v_ks_init). More...
subroutine	v_ks_photon_oct_m::v_ks_photon_end (this)
	Finalize all photon objects. More...
subroutine	v_ks_photon_oct_m::v_ks_photon_mf_calc (this, gr, st, ions, time)
	Update the mean-field photon quantities (time-dependent run, mean-field QEDFT). More...
subroutine	v_ks_photon_oct_m::v_ks_photon_add_px (this, namespace, total_density, gr, space, psolver, st, spin_channels, vxc, e_photon_exchange)
	Add the photon-free photon-exchange potential to vxc and return its energy. More...
subroutine	v_ks_photon_oct_m::v_ks_photon_oep_calc (this, namespace, xc, gr, hm, st, space, vxc)
	Compute the photon OEP potential/energy contribution. More...
subroutine	v_ks_photon_oct_m::v_ks_photon_add_mf_potential (this, gr, vhxc, ispin, photon_forces)
	Add the mean-field photon potential to vhxc and set the photon forces. More...
subroutine	v_ks_photon_oct_m::v_ks_photon_add_mean_field (this, gr, space, kpoints, st, time, dt)
	Add the photon mean field to the paramagnetic-current integral (time propagation). More...
subroutine	v_ks_photon_oct_m::v_ks_photon_restart_dump (this, restart, gr, dt, ierr)
	Dump photon restart data; error bits added to ierr (16: mean field, 32: photon-free). More...
subroutine	v_ks_photon_oct_m::v_ks_photon_restart_load (this, restart, gr, space, ierr)
	Load photon restart data; error bits added to ierr (16: mean field, 32: photon-free). More...
subroutine	v_ks_photon_oct_m::v_ks_photon_write_info (this, iunit)
	Write the photon observables (number, exchange) to the SCF info output. More...
logical pure function	v_ks_photon_oct_m::v_ks_photon_active (this)
	Whether photons are enabled in this v_ks. More...
subroutine	v_ks_photon_oct_m::v_ks_photon_set_active (this, val)
	Enable/disable photons (set before v_ks_init). More...
integer pure function	v_ks_photon_oct_m::v_ks_photon_functional (this)
	The selected QEDFT functional (0 = none). More...
logical pure function	v_ks_photon_oct_m::v_ks_photon_include_hartree (this)
	Whether to include the Hartree term (QEDFT). More...
integer pure function	v_ks_photon_oct_m::v_ks_photon_nmodes (this)
	Number of photon modes. More...
logical pure function	v_ks_photon_oct_m::v_ks_photon_oep_full (this)
	Whether the photon OEP is at the FULL level (controls correlator output). More...
real(real64) function, dimension(:), pointer	v_ks_photon_oct_m::v_ks_photon_correlator (this)
	Pointer to the photon correlator (for output). More...
type(mf_t) function, pointer	v_ks_photon_oct_m::v_ks_photon_get_pt_mx (this)
	Pointer to the mean-field photon object (for time-dependent output). More...
type(xc_photons_t) function, pointer	v_ks_photon_oct_m::v_ks_photon_get_xc_photons (this)
	Pointer to the photon-free exchange object. More...