pcm_eom.F90 File Reference

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Modules
module	pcm_eom_oct_m

Data Types
type	pcm_eom_oct_m::pcm_tessera_t
	tesselation derived type More...
type	pcm_eom_oct_m::debye_param_t
	set of parameters for Debye dielectric model More...
type	pcm_eom_oct_m::drude_param_t
	set of parameters for Drude-Lorentz dielectric model More...

Functions/Subroutines
subroutine, public	pcm_eom_oct_m::pcm_charges_propagation (q_t, pot_t, this_dt, this_cts_act, input_asc, this_eom, this_eps, namespace, this_deb, this_drl)
	Driving subroutine for the Equation of Motion (EOM) propagation of the polarization charges within the Integral Equation Formalism (IEF) formulation of the Polarization Continuum Model (PCM). More...
subroutine	pcm_eom_oct_m::pcm_charges_from_input_file (q_t, pot_t, namespace)
	Polarization charges initialization from input file. More...
subroutine	pcm_eom_oct_m::init_charges (q_t, pot_t, namespace)
	Polarization charges initialization (in equilibrium with the initial potential for electrons) More...
subroutine	pcm_eom_oct_m::pcm_ief_prop_deb (q_t, pot_t)
	Euler method for integrating first order EOM for the polarization charges within IEF-PCM in the case of Debye dielectric functions. More...
subroutine	pcm_eom_oct_m::init_vv_propagator
	Subroutine to initialize numerical constants required by the Velocity-Verlet (VV) algorithm. More...
subroutine	pcm_eom_oct_m::pcm_ief_prop_vv_ief_drl (q_t, pot_t)
	VV algorithm for integrating second order EOM for the polarization charges within IEF-PCM in the case of Drude-Lorentz dielectric functions. More...
subroutine	pcm_eom_oct_m::pcm_bem_init (namespace)
	Boundary Element Method (BEM) EOM-IEF-PCM matrices initialization. More...
subroutine, public	pcm_eom_oct_m::pcm_eom_end ()
subroutine	pcm_eom_oct_m::do_pcm_propmat (namespace)
	Subroutine to build the required BEM matrices for the EOM-IEF-PCM for Debye and Drude-Lorentz cases. More...
subroutine	pcm_eom_oct_m::green_d (i, j, value)
	Subroutine to build BEM matrix corresponding to the Calderon operator D, using the Green function of an isotropic medium (!) More...
subroutine	pcm_eom_oct_m::green_s (i, j, value)
	Subroutine to build BEM matrix corresponding to the Calderon operator S, using the Green function of an isotropic medium (!) More...
subroutine	pcm_eom_oct_m::allocate_ts_matrix ()
subroutine	pcm_eom_oct_m::deallocate_ts_matrix ()
subroutine	pcm_eom_oct_m::do_ts_matrix (namespace)
	Subroutine to build matrices \(S^{1/2}\), \(S^{-1/2}\), \(T\) and \(\Lambda\) (notation of Refs.1-2) More...
subroutine, public	pcm_eom_oct_m::pcm_eom_enough_initial (not_yet_called)

Variables
type(pcm_tessera_t), dimension(:), allocatable	pcm_eom_oct_m::cts_act
	tesselation arrays (nts_act) More...
integer	pcm_eom_oct_m::nts_act
	number of tesserae More...
integer, parameter, public	pcm_eom_oct_m::pcm_debye_model = 1
integer, parameter, public	pcm_eom_oct_m::pcm_drude_model = 2
integer, parameter, public	pcm_eom_oct_m::pcm_electrons = 0
integer, parameter, public	pcm_eom_oct_m::pcm_nuclei = 1
integer, parameter, public	pcm_eom_oct_m::pcm_external_potential = 2
integer, parameter, public	pcm_eom_oct_m::pcm_kick = 3
integer, parameter, public	pcm_eom_oct_m::pcm_external_plus_kick = 4
type(debye_param_t)	pcm_eom_oct_m::deb
type(drude_param_t)	pcm_eom_oct_m::drl
integer	pcm_eom_oct_m::which_eom
	flag for PCM charges due to: electrons, external potential (including kick) or just the kick More...
integer	pcm_eom_oct_m::which_eps
	flag for Debye (PCM_DEBYE_MODEL) and Drude-Lorentz (PCM_DRUDE_MODEL) models More...
real(real64)	pcm_eom_oct_m::dt
	time-step of the propagation More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::q_tp
real(real64), dimension(:), allocatable	pcm_eom_oct_m::dq_tp
	due to solute electrons More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::qext_tp
real(real64), dimension(:), allocatable	pcm_eom_oct_m::dqext_tp
	due to external potential More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::qkick_tp
real(real64), dimension(:), allocatable	pcm_eom_oct_m::dqkick_tp
	due to kick More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::pot_tp
	Hartree (electrons) potential in previous iteration. More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::potext_tp
	external potential in previous iteration More...
real(real64)	pcm_eom_oct_m::f1
real(real64)	pcm_eom_oct_m::f2
real(real64)	pcm_eom_oct_m::f3
real(real64)	pcm_eom_oct_m::f4
real(real64)	pcm_eom_oct_m::f5
	auxiliar constants for VV More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::force_tp
	due to solute electrons More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::force_qext_tp
	due to external potential More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::force_qkick_tp
	due to kick More...
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::cals
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::cald
	Calderon matrices S and D from Eq.(5), Ref.1. More...
real(real64), dimension(:), allocatable	pcm_eom_oct_m::eigv
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::eigt
	\( \Lambda \) and T matrices from Eq.(10), Ref.1 More...
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::sm12
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::sp12
	\(S^{-1/2}\) and \(S^{1/2}\) \(Q^{IEF(d)}_0\) (not used in ref.) and \(Q^{IEF(d)}_d\) from Eq.(18) with eps_0/eps_d More...
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::matq0
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::matqd
	for solute More...
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::matq0_lf
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::matqd_lf
	for external potential More...
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::matqv
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::matqq
	for solute More...
real(real64), dimension(:,:), allocatable	pcm_eom_oct_m::matqv_lf
	for external potential More...
logical	pcm_eom_oct_m::enough_initial = .false.