Data Types
type	debye_param_t
	set of parameters for Debye dielectric model More...

type	drude_param_t
	set of parameters for Drude-Lorentz dielectric model More...

type	pcm_tessera_t
	tesselation derived type More...

Functions/Subroutines
subroutine, public	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_charges_from_input_file (q_t, pot_t, namespace)
	Polarization charges initialization from input file. More...

subroutine	init_charges (q_t, pot_t, namespace)
	Polarization charges initialization (in equilibrium with the initial potential for electrons) More...

subroutine	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	init_vv_propagator
	Subroutine to initialize numerical constants required by the Velocity-Verlet (VV) algorithm. More...

subroutine	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_bem_init (namespace)
	Boundary Element Method (BEM) EOM-IEF-PCM matrices initialization. More...

subroutine, public	pcm_eom_end ()

subroutine	do_pcm_propmat (namespace)
	Subroutine to build the required BEM matrices for the EOM-IEF-PCM for Debye and Drude-Lorentz cases. More...

subroutine	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	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	allocate_ts_matrix ()

subroutine	deallocate_ts_matrix ()

subroutine	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_enough_initial (not_yet_called)

Variables
type(pcm_tessera_t), dimension(:), allocatable	cts_act
	tesselation arrays (nts_act) More...

integer	nts_act
	number of tesserae More...

integer, parameter, public	pcm_debye_model = 1

integer, parameter, public	pcm_drude_model = 2

integer, parameter, public	pcm_electrons = 0

integer, parameter, public	pcm_nuclei = 1

integer, parameter, public	pcm_external_potential = 2

integer, parameter, public	pcm_kick = 3

integer, parameter, public	pcm_external_plus_kick = 4

type(debye_param_t)	deb

type(drude_param_t)	drl

integer	which_eom
	flag for PCM charges due to: electrons, external potential (including kick) or just the kick More...

integer	which_eps
	flag for Debye (PCM_DEBYE_MODEL) and Drude-Lorentz (PCM_DRUDE_MODEL) models More...

real(real64)	dt
	time-step of the propagation More...

real(real64), dimension(:), allocatable	q_tp

real(real64), dimension(:), allocatable	dq_tp
	due to solute electrons More...

real(real64), dimension(:), allocatable	qext_tp

real(real64), dimension(:), allocatable	dqext_tp
	due to external potential More...

real(real64), dimension(:), allocatable	qkick_tp

real(real64), dimension(:), allocatable	dqkick_tp
	due to kick More...

real(real64), dimension(:), allocatable	pot_tp
	Hartree (electrons) potential in previous iteration. More...

real(real64), dimension(:), allocatable	potext_tp
	external potential in previous iteration More...

real(real64)	f1

real(real64)	f2

real(real64)	f3

real(real64)	f4

real(real64)	f5
	auxiliar constants for VV More...

real(real64), dimension(:), allocatable	force_tp
	due to solute electrons More...

real(real64), dimension(:), allocatable	force_qext_tp
	due to external potential More...

real(real64), dimension(:), allocatable	force_qkick_tp
	due to kick More...

real(real64), dimension(:,:), allocatable	cals

real(real64), dimension(:,:), allocatable	cald
	Calderon matrices S and D from Eq.(5), Ref.1. More...

real(real64), dimension(:), allocatable	eigv

real(real64), dimension(:,:), allocatable	eigt
	\( \Lambda \) and T matrices from Eq.(10), Ref.1 More...

real(real64), dimension(:,:), allocatable	sm12

real(real64), dimension(:,:), allocatable	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	matq0

real(real64), dimension(:,:), allocatable	matqd
	for solute More...

real(real64), dimension(:,:), allocatable	matq0_lf

real(real64), dimension(:,:), allocatable	matqd_lf
	for external potential More...

real(real64), dimension(:,:), allocatable	matqv

real(real64), dimension(:,:), allocatable	matqq
	for solute More...

real(real64), dimension(:,:), allocatable	matqv_lf
	for external potential More...

logical	enough_initial = .false.

Function/Subroutine Documentation

◆ pcm_charges_propagation()

subroutine, public pcm_eom_oct_m::pcm_charges_propagation	(	real(real64), dimension(:), intent(out)	q_t,
		real(real64), dimension(:), intent(in)	pot_t,
		real(real64), intent(in)	this_dt,
		type(pcm_tessera_t), dimension(:), intent(in)	this_cts_act,
		logical, intent(in)	input_asc,
		integer, intent(in)	this_eom,
		integer, intent(in)	this_eps,
		type(namespace_t), intent(in)	namespace,
		type(debye_param_t), intent(in), optional	this_deb,
		type(drude_param_t), intent(in), optional	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).

Parameters

[in]	this_eom	EOM case, either due to electrons ('electron') or due to external potential ('external')
[in]	this_eps	type of dielectric model to be used, either Debye (PCM_DEBYE_MODEL) or Drude-Lorentz (PCM_DRUDE_MODEL)

Definition at line 231 of file pcm_eom.F90.

◆ pcm_charges_from_input_file()

subroutine pcm_eom_oct_m::pcm_charges_from_input_file	(	real(real64), dimension(:), intent(out)	q_t,
		real(real64), dimension(:), intent(in)	pot_t,
		type(namespace_t), intent(in)	namespace
	)

private

Polarization charges initialization from input file.

Definition at line 345 of file pcm_eom.F90.

◆ init_charges()

subroutine pcm_eom_oct_m::init_charges	(	real(real64), dimension(:), intent(out)	q_t,
		real(real64), dimension(:), intent(in)	pot_t,
		type(namespace_t), intent(in)	namespace
	)

private

Polarization charges initialization (in equilibrium with the initial potential for electrons)

Definition at line 391 of file pcm_eom.F90.

◆ pcm_ief_prop_deb()

subroutine pcm_eom_oct_m::pcm_ief_prop_deb	(	real(real64), dimension(:), intent(out)	q_t,
		real(real64), dimension(:), intent(in)	pot_t
	)

private

Euler method for integrating first order EOM for the polarization charges within IEF-PCM in the case of Debye dielectric functions.

Definition at line 470 of file pcm_eom.F90.

◆ init_vv_propagator()

subroutine pcm_eom_oct_m::init_vv_propagator

private

Subroutine to initialize numerical constants required by the Velocity-Verlet (VV) algorithm.

See E. Vanden-Eijnden, G. Ciccotti, Chem.Phys.Lett. 429 (2006) 310-316. Using the scheme in Eq.(21) and (17), ibid. See subroutine pcm_ief_prop_vv_ief_drl

Definition at line 513 of file pcm_eom.F90.

◆ pcm_ief_prop_vv_ief_drl()

subroutine pcm_eom_oct_m::pcm_ief_prop_vv_ief_drl	(	real(real64), dimension(:), intent(out)	q_t,
		real(real64), dimension(:), intent(in)	pot_t
	)

private

VV algorithm for integrating second order EOM for the polarization charges within IEF-PCM in the case of Drude-Lorentz dielectric functions.

Definition at line 528 of file pcm_eom.F90.

◆ pcm_bem_init()

subroutine pcm_eom_oct_m::pcm_bem_init ( type(namespace_t), intent(in) namespace )

private

Boundary Element Method (BEM) EOM-IEF-PCM matrices initialization.

Definition at line 570 of file pcm_eom.F90.

◆ pcm_eom_end()

subroutine, public pcm_eom_oct_m::pcm_eom_end

Definition at line 623 of file pcm_eom.F90.

◆ do_pcm_propmat()

subroutine pcm_eom_oct_m::do_pcm_propmat ( type(namespace_t), intent(in) namespace )

private

Subroutine to build the required BEM matrices for the EOM-IEF-PCM for Debye and Drude-Lorentz cases.

Following from Ref.1 - J.Phys.Chem.A 2015, 119, 5405-5416. - Debye case Ref.2 - J.Phys.Chem.C 2016, 120, 28-774-28781. - Drude-Lorentz case The matrices are required for the EOMs, eq.(37) in Ref.1 and eq.(15) in Ref.2

Definition at line 665 of file pcm_eom.F90.

◆ green_d()

subroutine pcm_eom_oct_m::green_d	(	integer, intent(in)	i,
		integer, intent(in)	j,
		real(real64), intent(out)	value
	)

private

Subroutine to build BEM matrix corresponding to the Calderon operator D, using the Green function of an isotropic medium (!)

Only solvents can be treated with this. To be changed for surfaces, spherical nanoparticles, etc.

Definition at line 801 of file pcm_eom.F90.

◆ green_s()

subroutine pcm_eom_oct_m::green_s	(	integer, intent(in)	i,
		integer, intent(in)	j,
		real(real64), intent(out)	value
	)

private

Subroutine to build BEM matrix corresponding to the Calderon operator S, using the Green function of an isotropic medium (!)

Only solvents can be treated with this. To be changed for surfaces, spherical nanoparticles, etc.

Definition at line 825 of file pcm_eom.F90.

◆ allocate_ts_matrix()

subroutine pcm_eom_oct_m::allocate_ts_matrix

private

Definition at line 845 of file pcm_eom.F90.

◆ deallocate_ts_matrix()

subroutine pcm_eom_oct_m::deallocate_ts_matrix

private

Definition at line 857 of file pcm_eom.F90.

◆ do_ts_matrix()

subroutine pcm_eom_oct_m::do_ts_matrix ( type(namespace_t), intent(in) namespace )

private

Subroutine to build matrices \(S^{1/2}\), \(S^{-1/2}\), \(T\) and \(\Lambda\) (notation of Refs.1-2)

Definition at line 870 of file pcm_eom.F90.

◆ pcm_eom_enough_initial()

subroutine, public pcm_eom_oct_m::pcm_eom_enough_initial ( logical, intent(out) not_yet_called )

Definition at line 933 of file pcm_eom.F90.

Variable Documentation

◆ cts_act

type(pcm_tessera_t), dimension(:), allocatable pcm_eom_oct_m::cts_act

private

tesselation arrays (nts_act)

Definition at line 149 of file pcm_eom.F90.

◆ nts_act

integer pcm_eom_oct_m::nts_act

private

number of tesserae

Definition at line 150 of file pcm_eom.F90.

◆ pcm_debye_model

integer, parameter, public pcm_eom_oct_m::pcm_debye_model = 1

Definition at line 168 of file pcm_eom.F90.

◆ pcm_drude_model

integer, parameter, public pcm_eom_oct_m::pcm_drude_model = 2

Definition at line 168 of file pcm_eom.F90.

◆ pcm_electrons

integer, parameter, public pcm_eom_oct_m::pcm_electrons = 0

Definition at line 172 of file pcm_eom.F90.

◆ pcm_nuclei

integer, parameter, public pcm_eom_oct_m::pcm_nuclei = 1

Definition at line 172 of file pcm_eom.F90.

◆ pcm_external_potential

integer, parameter, public pcm_eom_oct_m::pcm_external_potential = 2

Definition at line 172 of file pcm_eom.F90.

◆ pcm_kick

integer, parameter, public pcm_eom_oct_m::pcm_kick = 3

Definition at line 172 of file pcm_eom.F90.

◆ pcm_external_plus_kick

integer, parameter, public pcm_eom_oct_m::pcm_external_plus_kick = 4

Definition at line 172 of file pcm_eom.F90.

◆ deb

type(debye_param_t) pcm_eom_oct_m::deb

private

Definition at line 180 of file pcm_eom.F90.

◆ drl

type(drude_param_t) pcm_eom_oct_m::drl

private

Definition at line 181 of file pcm_eom.F90.

◆ which_eom

integer pcm_eom_oct_m::which_eom

private

flag for PCM charges due to: electrons, external potential (including kick) or just the kick

Definition at line 184 of file pcm_eom.F90.

◆ which_eps

integer pcm_eom_oct_m::which_eps

private

flag for Debye (PCM_DEBYE_MODEL) and Drude-Lorentz (PCM_DRUDE_MODEL) models

Definition at line 187 of file pcm_eom.F90.

◆ dt

real(real64) pcm_eom_oct_m::dt

private

time-step of the propagation

Definition at line 189 of file pcm_eom.F90.

◆ q_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::q_tp

private

Definition at line 192 of file pcm_eom.F90.

◆ dq_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::dq_tp

private

due to solute electrons

Definition at line 192 of file pcm_eom.F90.

◆ qext_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::qext_tp

private

Definition at line 193 of file pcm_eom.F90.

◆ dqext_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::dqext_tp

private

due to external potential

Definition at line 193 of file pcm_eom.F90.

◆ qkick_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::qkick_tp

private

Definition at line 194 of file pcm_eom.F90.

◆ dqkick_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::dqkick_tp

private

due to kick

Definition at line 194 of file pcm_eom.F90.

◆ pot_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::pot_tp

private

Hartree (electrons) potential in previous iteration.

Definition at line 196 of file pcm_eom.F90.

◆ potext_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::potext_tp

private

external potential in previous iteration

Definition at line 197 of file pcm_eom.F90.

◆ f1

real(real64) pcm_eom_oct_m::f1

private

Definition at line 200 of file pcm_eom.F90.

◆ f2

real(real64) pcm_eom_oct_m::f2

private

Definition at line 200 of file pcm_eom.F90.

◆ f3

real(real64) pcm_eom_oct_m::f3

private

Definition at line 200 of file pcm_eom.F90.

◆ f4

real(real64) pcm_eom_oct_m::f4

private

Definition at line 200 of file pcm_eom.F90.

◆ f5

real(real64) pcm_eom_oct_m::f5

private

auxiliar constants for VV

Definition at line 200 of file pcm_eom.F90.

◆ force_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::force_tp

private

due to solute electrons

Definition at line 202 of file pcm_eom.F90.

◆ force_qext_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::force_qext_tp

private

due to external potential

Definition at line 203 of file pcm_eom.F90.

◆ force_qkick_tp

real(real64), dimension(:), allocatable pcm_eom_oct_m::force_qkick_tp

private

due to kick

Definition at line 204 of file pcm_eom.F90.

◆ cals

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::cals

private

Definition at line 208 of file pcm_eom.F90.

◆ cald

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::cald

private

Calderon matrices S and D from Eq.(5), Ref.1.

Definition at line 208 of file pcm_eom.F90.

◆ eigv

real(real64), dimension(:), allocatable pcm_eom_oct_m::eigv

private

Definition at line 209 of file pcm_eom.F90.

◆ eigt

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::eigt

private

\( \Lambda \) and T matrices from Eq.(10), Ref.1

Definition at line 209 of file pcm_eom.F90.

◆ sm12

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::sm12

private

Definition at line 210 of file pcm_eom.F90.

◆ sp12

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::sp12

private

\(S^{-1/2}\) 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

Definition at line 210 of file pcm_eom.F90.

◆ matq0

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::matq0

private

Definition at line 212 of file pcm_eom.F90.

◆ matqd

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::matqd

private

for solute

Definition at line 212 of file pcm_eom.F90.

◆ matq0_lf

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::matq0_lf

private

Definition at line 213 of file pcm_eom.F90.

◆ matqd_lf

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::matqd_lf

private

for external potential

Definition at line 213 of file pcm_eom.F90.

◆ matqv

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::matqv

private

Definition at line 216 of file pcm_eom.F90.

◆ matqq

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::matqq

private

for solute

Definition at line 216 of file pcm_eom.F90.

◆ matqv_lf

real(real64), dimension(:,:), allocatable pcm_eom_oct_m::matqv_lf

private

for external potential

Definition at line 217 of file pcm_eom.F90.

◆ enough_initial

logical pcm_eom_oct_m::enough_initial = .false.

private

Definition at line 224 of file pcm_eom.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ pcm_charges_propagation()

◆ pcm_charges_from_input_file()

◆ init_charges()

◆ pcm_ief_prop_deb()

◆ init_vv_propagator()

◆ pcm_ief_prop_vv_ief_drl()

◆ pcm_bem_init()

◆ pcm_eom_end()

◆ do_pcm_propmat()

◆ green_d()

◆ green_s()

◆ allocate_ts_matrix()

◆ deallocate_ts_matrix()

◆ do_ts_matrix()

◆ pcm_eom_enough_initial()

Variable Documentation

◆ cts_act

◆ nts_act

◆ pcm_debye_model

◆ pcm_drude_model

◆ pcm_electrons

◆ pcm_nuclei

◆ pcm_external_potential

◆ pcm_kick

◆ pcm_external_plus_kick

◆ deb

◆ drl

◆ which_eom

◆ which_eps

◆ dt

◆ q_tp

◆ dq_tp

◆ qext_tp

◆ dqext_tp

◆ qkick_tp

◆ dqkick_tp

◆ pot_tp

◆ potext_tp

◆ f1

◆ f2

◆ f3

◆ f4

◆ f5

◆ force_tp

◆ force_qext_tp

◆ force_qkick_tp

◆ cals

◆ cald

◆ eigv

◆ eigt

◆ sm12

◆ sp12

◆ matq0

◆ matqd

◆ matq0_lf

◆ matqd_lf

◆ matqv

◆ matqq

◆ matqv_lf

◆ enough_initial