Detailed Description

Definition at line 188 of file pcm.F90.

Public Attributes
logical, public	run_pcm
	If .true., PCM calculation is enabled. More...

integer, public	tdlevel
	flag to use non-equilibrium TD-PCM, either inertial/dynamic split or EOM More...

integer, public	n_tesserae
	Total number of tesserae. More...

type(pcm_tessera_t), dimension(:), allocatable, public	tess
	See type pcm_tessera_t. More...

real(real64), dimension(:), allocatable, public	q_e
	polarization charges due to the solute electrons More...

real(real64), dimension(:), allocatable, public	q_e_in
	inertial polarization charges due to the solute electrons More...

real(real64), dimension(:), allocatable, public	v_e_rs
	PCM potential in real-space produced by q_e(:) More...

real(real64), dimension(:), allocatable, public	v_n_rs
	PCM potential in real-space produced by q_n(:) More...

real(real64), dimension(:), allocatable, public	v_ext_rs
	PCM potential in real-space produced by q_ext(:) More...

real(real64), dimension(:), allocatable, public	v_kick_rs
	PCM potential in real-space produced by q_kick(:) More...

real(real64), public	epsilon_0
	Static dielectric constant of the solvent. More...

real(real64), public	epsilon_infty
	Infinite-frequency dielectric constant of the solvent. More...

integer, public	which_eps
	Dielectric function model, either Debye or Drude-Lorentz. More...

logical, public	localf
	Logical flag to include polarization charges due to external field. More...

logical, public	solute
	Logical flag to include polarization charges due to the solute. More...

logical, public	kick_like
	Logical flag to consider kick-like polarization due to kick. More...

integer, public	counter
	used to print the number of SCF or TD iterations in energy_calc More...

integer, public	iter
	update iteration counter More...

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

Private Attributes
integer	n_spheres
	Number of spheres used to build the VdW cavity. More...

type(pcm_sphere_t), dimension(:), allocatable	spheres
	See type pcm_sphere_t. More...

real(real64)	scale_r
	scaling factor for the radii of the spheres used in PCM More...

real(real64), dimension(:,:), allocatable	matrix
	static PCM response matrix (for epsilon_0) More...

real(real64), dimension(:,:), allocatable	matrix_d
	dynamical PCM response matrix (for epsilon_infty) More...

real(real64), dimension(:,:), allocatable	matrix_lf
	static PCM response matrix (for epsilon_0) - local field effects More...

real(real64), dimension(:,:), allocatable	matrix_lf_d
	dynamical PCM response matrix (for epsilon_infty) - local field effects More...

real(real64), dimension(:), allocatable	q_n
	polarization charges due to the solute nuclei More...

real(real64), dimension(:), allocatable	rho_e
	polarization density due to the solute electrons More...

real(real64), dimension(:), allocatable	rho_n
	polarization density due to the solute nuclei More...

real(real64)	qtot_e
	total polarization charge due to electrons More...

real(real64)	qtot_n
	total polarization charge due to nuclei More...

real(real64)	qtot_e_in
	total inertial polarization charge due to electrons More...

real(real64)	q_e_nominal
	total (nominal) electronic charge More...

real(real64)	q_n_nominal
	total (nominal) nuclear charge More...

logical	renorm_charges
	flag to renormalized polarization charges More...

real(real64)	q_tot_tol
	tolerance to trigger normalization of the polarization charges More...

real(real64)	deltaq_e
	difference between the calculated and nominal electronic charge More...

real(real64)	deltaq_n
	difference between the calculated and nominal nuclear charge More...

real(real64), dimension(:), allocatable	v_e
	Hartree potential at each tessera. More...

real(real64), dimension(:), allocatable	v_n
	Nuclear potential at each tessera. More...

real(real64), dimension(:), allocatable	q_ext
	polarization charges due to an ext. pot. More...

real(real64), dimension(:), allocatable	q_ext_in
	inertial polarization charges due to an ext. pot. More...

real(real64), dimension(:), allocatable	rho_ext
	polarization density due to an ext. pot. More...

real(real64)	qtot_ext
	total polarization charge due to an ext. pot. More...

real(real64)	qtot_ext_in
	total inertial polarization charge due to an ext. pot. More...

real(real64), dimension(:), allocatable	v_ext
	external potential at each tessera More...

real(real64), dimension(:), allocatable	q_kick
	polarization charges due to kick More...

real(real64), dimension(:), allocatable	rho_kick
	polarization density due to kick More...

real(real64)	qtot_kick
	total polarization charge due to kick More...

real(real64), dimension(:), allocatable	v_kick
	kick potential at each tessera More...

type(debye_param_t)	deb
	Debye parameters. More...

type(drude_param_t)	drl
	Drude-Lorentz parameters. More...

logical	kick_is_present
	.true. if there are kicks in the calculation More...

integer	initial_asc
	Flag to read or not pol.charges from input file. More...

real(real64)	gaussian_width
	Parameter to change the width of density of polarization charges. More...

integer	info_unit
	unit for pcm info file More...

character(len=80)	input_cavity
	file name containing the geometry of the VdW cavity More...

integer	update_iter
	how often the pcm potential is updated More...

integer	calc_method
	which method should be used to obtain the pcm potential More...

integer	tess_nn
	number of tessera center mesh-point nearest neighbors More...

type(namespace_t), pointer	namespace

type(space_t)	space

Member Data Documentation

◆ run_pcm

logical, public pcm_oct_m::pcm_t::run_pcm

If .true., PCM calculation is enabled.

Definition at line 190 of file pcm.F90.

◆ tdlevel

integer, public pcm_oct_m::pcm_t::tdlevel

flag to use non-equilibrium TD-PCM, either inertial/dynamic split or EOM

Definition at line 191 of file pcm.F90.

◆ n_spheres

integer pcm_oct_m::pcm_t::n_spheres

private

Number of spheres used to build the VdW cavity.

Definition at line 192 of file pcm.F90.

◆ n_tesserae

integer, public pcm_oct_m::pcm_t::n_tesserae

Total number of tesserae.

Definition at line 193 of file pcm.F90.

◆ spheres

type(pcm_sphere_t), dimension(:), allocatable pcm_oct_m::pcm_t::spheres

private

See type pcm_sphere_t.

Definition at line 194 of file pcm.F90.

◆ tess

type(pcm_tessera_t), dimension(:), allocatable, public pcm_oct_m::pcm_t::tess

See type pcm_tessera_t.

Definition at line 195 of file pcm.F90.

◆ scale_r

real(real64) pcm_oct_m::pcm_t::scale_r

private

scaling factor for the radii of the spheres used in PCM

Definition at line 196 of file pcm.F90.

◆ matrix

real(real64), dimension(:,:), allocatable pcm_oct_m::pcm_t::matrix

private

static PCM response matrix (for epsilon_0)

Definition at line 197 of file pcm.F90.

◆ matrix_d

real(real64), dimension(:,:), allocatable pcm_oct_m::pcm_t::matrix_d

private

dynamical PCM response matrix (for epsilon_infty)

Definition at line 198 of file pcm.F90.

◆ matrix_lf

real(real64), dimension(:,:), allocatable pcm_oct_m::pcm_t::matrix_lf

private

static PCM response matrix (for epsilon_0) - local field effects

Definition at line 199 of file pcm.F90.

◆ matrix_lf_d

real(real64), dimension(:,:), allocatable pcm_oct_m::pcm_t::matrix_lf_d

private

dynamical PCM response matrix (for epsilon_infty) - local field effects

Definition at line 200 of file pcm.F90.

◆ q_e

real(real64), dimension(:), allocatable, public pcm_oct_m::pcm_t::q_e

polarization charges due to the solute electrons

Definition at line 201 of file pcm.F90.

◆ q_n

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::q_n

private

polarization charges due to the solute nuclei

Definition at line 202 of file pcm.F90.

◆ q_e_in

real(real64), dimension(:), allocatable, public pcm_oct_m::pcm_t::q_e_in

inertial polarization charges due to the solute electrons

Definition at line 203 of file pcm.F90.

◆ rho_e

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::rho_e

private

polarization density due to the solute electrons

Definition at line 204 of file pcm.F90.

◆ rho_n

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::rho_n

private

polarization density due to the solute nuclei

Definition at line 205 of file pcm.F90.

◆ qtot_e

real(real64) pcm_oct_m::pcm_t::qtot_e

private

total polarization charge due to electrons

Definition at line 206 of file pcm.F90.

◆ qtot_n

real(real64) pcm_oct_m::pcm_t::qtot_n

private

total polarization charge due to nuclei

Definition at line 207 of file pcm.F90.

◆ qtot_e_in

real(real64) pcm_oct_m::pcm_t::qtot_e_in

private

total inertial polarization charge due to electrons

Definition at line 208 of file pcm.F90.

◆ q_e_nominal

real(real64) pcm_oct_m::pcm_t::q_e_nominal

private

total (nominal) electronic charge

Definition at line 209 of file pcm.F90.

◆ q_n_nominal

real(real64) pcm_oct_m::pcm_t::q_n_nominal

private

total (nominal) nuclear charge

Definition at line 210 of file pcm.F90.

◆ renorm_charges

logical pcm_oct_m::pcm_t::renorm_charges

private

flag to renormalized polarization charges

Definition at line 211 of file pcm.F90.

◆ q_tot_tol

real(real64) pcm_oct_m::pcm_t::q_tot_tol

private

tolerance to trigger normalization of the polarization charges

Definition at line 212 of file pcm.F90.

◆ deltaq_e

real(real64) pcm_oct_m::pcm_t::deltaq_e

private

difference between the calculated and nominal electronic charge

Definition at line 213 of file pcm.F90.

◆ deltaq_n

real(real64) pcm_oct_m::pcm_t::deltaq_n

private

difference between the calculated and nominal nuclear charge

Definition at line 214 of file pcm.F90.

◆ v_e

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::v_e

private

Hartree potential at each tessera.

Definition at line 215 of file pcm.F90.

◆ v_n

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::v_n

private

Nuclear potential at each tessera.

Definition at line 216 of file pcm.F90.

◆ v_e_rs

real(real64), dimension(:), allocatable, public pcm_oct_m::pcm_t::v_e_rs

PCM potential in real-space produced by q_e(:)

Definition at line 217 of file pcm.F90.

◆ v_n_rs

real(real64), dimension(:), allocatable, public pcm_oct_m::pcm_t::v_n_rs

PCM potential in real-space produced by q_n(:)

Definition at line 218 of file pcm.F90.

◆ q_ext

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::q_ext

private

polarization charges due to an ext. pot.

Definition at line 219 of file pcm.F90.

◆ q_ext_in

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::q_ext_in

private

inertial polarization charges due to an ext. pot.

Definition at line 220 of file pcm.F90.

◆ rho_ext

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::rho_ext

private

polarization density due to an ext. pot.

Definition at line 221 of file pcm.F90.

◆ qtot_ext

real(real64) pcm_oct_m::pcm_t::qtot_ext

private

total polarization charge due to an ext. pot.

Definition at line 222 of file pcm.F90.

◆ qtot_ext_in

real(real64) pcm_oct_m::pcm_t::qtot_ext_in

private

total inertial polarization charge due to an ext. pot.

Definition at line 223 of file pcm.F90.

◆ v_ext

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::v_ext

private

external potential at each tessera

Definition at line 224 of file pcm.F90.

◆ v_ext_rs

real(real64), dimension(:), allocatable, public pcm_oct_m::pcm_t::v_ext_rs

PCM potential in real-space produced by q_ext(:)

Definition at line 225 of file pcm.F90.

◆ q_kick

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::q_kick

private

polarization charges due to kick

Definition at line 226 of file pcm.F90.

◆ rho_kick

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::rho_kick

private

polarization density due to kick

Definition at line 227 of file pcm.F90.

◆ qtot_kick

real(real64) pcm_oct_m::pcm_t::qtot_kick

private

total polarization charge due to kick

Definition at line 228 of file pcm.F90.

◆ v_kick

real(real64), dimension(:), allocatable pcm_oct_m::pcm_t::v_kick

private

kick potential at each tessera

Definition at line 229 of file pcm.F90.

◆ v_kick_rs

real(real64), dimension(:), allocatable, public pcm_oct_m::pcm_t::v_kick_rs

PCM potential in real-space produced by q_kick(:)

Definition at line 230 of file pcm.F90.

◆ epsilon_0

real(real64), public pcm_oct_m::pcm_t::epsilon_0

Static dielectric constant of the solvent.

Definition at line 231 of file pcm.F90.

◆ epsilon_infty

real(real64), public pcm_oct_m::pcm_t::epsilon_infty

Infinite-frequency dielectric constant of the solvent.

Definition at line 232 of file pcm.F90.

◆ which_eps

integer, public pcm_oct_m::pcm_t::which_eps

Dielectric function model, either Debye or Drude-Lorentz.

Definition at line 233 of file pcm.F90.

◆ deb

type(debye_param_t) pcm_oct_m::pcm_t::deb

private

Debye parameters.

Definition at line 234 of file pcm.F90.

◆ drl

type(drude_param_t) pcm_oct_m::pcm_t::drl

private

Drude-Lorentz parameters.

Definition at line 235 of file pcm.F90.

◆ localf

logical, public pcm_oct_m::pcm_t::localf

Logical flag to include polarization charges due to external field.

Definition at line 236 of file pcm.F90.

◆ solute

logical, public pcm_oct_m::pcm_t::solute

Logical flag to include polarization charges due to the solute.

Definition at line 237 of file pcm.F90.

◆ kick_is_present

logical pcm_oct_m::pcm_t::kick_is_present

private

.true. if there are kicks in the calculation

Definition at line 238 of file pcm.F90.

◆ kick_like

logical, public pcm_oct_m::pcm_t::kick_like

Logical flag to consider kick-like polarization due to kick.

Definition at line 240 of file pcm.F90.

◆ initial_asc

integer pcm_oct_m::pcm_t::initial_asc

private

Flag to read or not pol.charges from input file.

Definition at line 241 of file pcm.F90.

◆ gaussian_width

real(real64) pcm_oct_m::pcm_t::gaussian_width

private

Parameter to change the width of density of polarization charges.

Definition at line 242 of file pcm.F90.

◆ info_unit

integer pcm_oct_m::pcm_t::info_unit

private

unit for pcm info file

Definition at line 243 of file pcm.F90.

◆ counter

integer, public pcm_oct_m::pcm_t::counter

used to print the number of SCF or TD iterations in energy_calc

Definition at line 244 of file pcm.F90.

◆ input_cavity

character(len=80) pcm_oct_m::pcm_t::input_cavity

private

file name containing the geometry of the VdW cavity

Definition at line 245 of file pcm.F90.

◆ update_iter

integer pcm_oct_m::pcm_t::update_iter

private

how often the pcm potential is updated

Definition at line 246 of file pcm.F90.

◆ iter

integer, public pcm_oct_m::pcm_t::iter

update iteration counter

Definition at line 247 of file pcm.F90.

◆ calc_method

integer pcm_oct_m::pcm_t::calc_method

private

which method should be used to obtain the pcm potential

Definition at line 248 of file pcm.F90.

◆ tess_nn

integer pcm_oct_m::pcm_t::tess_nn

private

number of tessera center mesh-point nearest neighbors

Definition at line 249 of file pcm.F90.

◆ dt

real(real64), public pcm_oct_m::pcm_t::dt

time-step of propagation

Definition at line 250 of file pcm.F90.

◆ namespace

type(namespace_t), pointer pcm_oct_m::pcm_t::namespace

private

Definition at line 254 of file pcm.F90.

◆ space

type(space_t) pcm_oct_m::pcm_t::space

private

Definition at line 255 of file pcm.F90.

The documentation for this type was generated from the following file:

hamiltonian/pcm.F90

Detailed Description

Public Attributes

Private Attributes

Member Data Documentation

◆ run_pcm

◆ tdlevel

◆ n_spheres

◆ n_tesserae

◆ spheres

◆ tess

◆ scale_r

◆ matrix

◆ matrix_d

◆ matrix_lf

◆ matrix_lf_d

◆ q_e

◆ q_n

◆ q_e_in

◆ rho_e

◆ rho_n

◆ qtot_e

◆ qtot_n

◆ qtot_e_in

◆ q_e_nominal

◆ q_n_nominal

◆ renorm_charges

◆ q_tot_tol

◆ deltaq_e

◆ deltaq_n

◆ v_e

◆ v_n

◆ v_e_rs

◆ v_n_rs

◆ q_ext

◆ q_ext_in

◆ rho_ext

◆ qtot_ext

◆ qtot_ext_in

◆ v_ext

◆ v_ext_rs

◆ q_kick

◆ rho_kick

◆ qtot_kick

◆ v_kick

◆ v_kick_rs

◆ epsilon_0

◆ epsilon_infty

◆ which_eps

◆ deb

◆ drl

◆ localf

◆ solute

◆ kick_is_present

◆ kick_like

◆ initial_asc

◆ gaussian_width

◆ info_unit

◆ counter

◆ input_cavity

◆ update_iter

◆ iter

◆ calc_method

◆ tess_nn

◆ dt

◆ namespace

◆ space