vdw_ts_oct_m::vdw_ts_t Type Reference

Detailed Description

Definition at line 155 of file vdw_ts.F90.

Private Attributes
real(real64), dimension(:), allocatable	c6free
	Free atomic volumes for each atomic species. More...
real(real64), dimension(:), allocatable	dpfree
	Free atomic static dipole polarizability for each atomic species. More...
real(real64), dimension(:), allocatable	r0free
	Free atomic vdW radius for each atomic species. More...
real(real64), dimension(:, :), allocatable	c6abfree
	Free atomic heteronuclear C6 coefficient for each atom pair. More...
real(real64), dimension(:), allocatable	volfree
real(real64), dimension(:, :), allocatable	c6ab
	Effective atomic heteronuclear C6 coefficient for each atom pair. More...
real(real64)	cutoff
	Cutoff value for the calculation of the VdW TS correction in periodic system. More...
real(real64)	damping
	Parameter for the damping function steepness. More...
real(real64)	sr
	Parameter for the damping function. Can depend on the XC correction used. More...
real(real64), dimension(:), allocatable	derivative_coeff
	A pre-calculated coefficient for fast derivative evaluation. More...

Member Data Documentation

c6free

real(real64), dimension(:), allocatable vdw_ts_oct_m::vdw_ts_t::c6free

private

Free atomic volumes for each atomic species.

Definition at line 157 of file vdw_ts.F90.

dpfree

real(real64), dimension(:), allocatable vdw_ts_oct_m::vdw_ts_t::dpfree

private

Free atomic static dipole polarizability for each atomic species.

Definition at line 158 of file vdw_ts.F90.

r0free

real(real64), dimension(:), allocatable vdw_ts_oct_m::vdw_ts_t::r0free

private

Free atomic vdW radius for each atomic species.

Definition at line 159 of file vdw_ts.F90.

c6abfree

real(real64), dimension(:, :), allocatable vdw_ts_oct_m::vdw_ts_t::c6abfree

private

Free atomic heteronuclear C6 coefficient for each atom pair.

Definition at line 160 of file vdw_ts.F90.

volfree

real(real64), dimension(:), allocatable vdw_ts_oct_m::vdw_ts_t::volfree

private

Definition at line 161 of file vdw_ts.F90.

c6ab

real(real64), dimension(:, :), allocatable vdw_ts_oct_m::vdw_ts_t::c6ab

private

Effective atomic heteronuclear C6 coefficient for each atom pair.

Definition at line 162 of file vdw_ts.F90.

cutoff

real(real64) vdw_ts_oct_m::vdw_ts_t::cutoff

private

Cutoff value for the calculation of the VdW TS correction in periodic system.

Definition at line 163 of file vdw_ts.F90.

damping

real(real64) vdw_ts_oct_m::vdw_ts_t::damping

private

Parameter for the damping function steepness.

Definition at line 164 of file vdw_ts.F90.

sr

real(real64) vdw_ts_oct_m::vdw_ts_t::sr

private

Parameter for the damping function. Can depend on the XC correction used.

Definition at line 165 of file vdw_ts.F90.

derivative_coeff

real(real64), dimension(:), allocatable vdw_ts_oct_m::vdw_ts_t::derivative_coeff

private

A pre-calculated coefficient for fast derivative evaluation.

Definition at line 167 of file vdw_ts.F90.

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

• hamiltonian/vdw_ts.F90