dm_propagation_oct_m::dmp_t Type Reference

Detailed Description

Definition at line 161 of file dm_propagation.F90.

Private Member Functions
procedure	init => dmp_init
procedure	update_trans_rate => dm_propagation_update_trans_rate
procedure	write_dm_proj_basis => td_write_dm_proj_basis

Private Attributes
integer	calculation_mode
	Density matrix propagation mode. More...
integer	basis
	Basis for density matrix construction. More...
logical	unitary_transform
	Align damped wavefunctions and TDKS. More...
type(states_elec_t)	adiabatic_st
	Basis states. More...
integer	strategy
	Damping strategy. More...
logical	othn
	Orthonormal basis. More...
type(restart_t)	restart_dump
	Restart dump for basis states. More...
integer	istart
integer	iend
	Band range for constructing the density matrix. More...
complex(real64), dimension(:, :), allocatable	rho_offd
	Off-diagonal matrix elements. More...
real(real64), dimension(2)	tmodel
	T1 and T2 parameters. More...
real(real64), dimension(:, :), allocatable	occ_gs
	Ground-state occupations. More...
real(real64), dimension(2)	uniform
	Lifetime and temp for isotropic uniform decay. More...
character(len=256)	epw_file
	EPW output filename. More...
integer	iunit
	I/O unit for EPW output file. More...
integer	estart
integer	eend
integer	wnst
	State mapping between EPW and Octopus. More...
integer	ia
	Current vector field index. More...
integer, dimension(3)	na
	EPW vector field grid dimensions. More...
real(real64), dimension(3)	astep
	EPW vector field grid step size. More...
integer(int64)	num
	Shared memory window size. More...
integer, dimension(:), allocatable	kmap
	Octopus to EPW k-point mapping. More...
type(mpi_grp_t)	intranode_grp
type(mpi_grp_t)	internode_grp
	MPI communicators for shared memory. More...

Member Function/Subroutine Documentation

init()

procedure dm_propagation_oct_m::dmp_t::init

private

Definition at line 190 of file dm_propagation.F90.

update_trans_rate()

procedure dm_propagation_oct_m::dmp_t::update_trans_rate

private

Definition at line 191 of file dm_propagation.F90.

write_dm_proj_basis()

procedure dm_propagation_oct_m::dmp_t::write_dm_proj_basis

private

Definition at line 192 of file dm_propagation.F90.

Member Data Documentation

calculation_mode

integer dm_propagation_oct_m::dmp_t::calculation_mode

private

Density matrix propagation mode.

Definition at line 162 of file dm_propagation.F90.

basis

integer dm_propagation_oct_m::dmp_t::basis

private

Basis for density matrix construction.

Definition at line 163 of file dm_propagation.F90.

unitary_transform

logical dm_propagation_oct_m::dmp_t::unitary_transform

private

Align damped wavefunctions and TDKS.

Definition at line 164 of file dm_propagation.F90.

adiabatic_st

type(states_elec_t) dm_propagation_oct_m::dmp_t::adiabatic_st

private

Basis states.

Definition at line 165 of file dm_propagation.F90.

strategy

integer dm_propagation_oct_m::dmp_t::strategy

private

Damping strategy.

Definition at line 166 of file dm_propagation.F90.

othn

logical dm_propagation_oct_m::dmp_t::othn

private

Orthonormal basis.

Definition at line 167 of file dm_propagation.F90.

restart_dump

type(restart_t) dm_propagation_oct_m::dmp_t::restart_dump

private

Restart dump for basis states.

Definition at line 168 of file dm_propagation.F90.

istart

integer dm_propagation_oct_m::dmp_t::istart

private

Definition at line 169 of file dm_propagation.F90.

iend

integer dm_propagation_oct_m::dmp_t::iend

private

Band range for constructing the density matrix.

Definition at line 169 of file dm_propagation.F90.

rho_offd

complex(real64), dimension(:, :), allocatable dm_propagation_oct_m::dmp_t::rho_offd

private

Off-diagonal matrix elements.

Definition at line 170 of file dm_propagation.F90.

tmodel

real(real64), dimension(2) dm_propagation_oct_m::dmp_t::tmodel

private

T1 and T2 parameters.

Definition at line 172 of file dm_propagation.F90.

occ_gs

real(real64), dimension(:, :), allocatable dm_propagation_oct_m::dmp_t::occ_gs

private

Ground-state occupations.

Definition at line 173 of file dm_propagation.F90.

uniform

real(real64), dimension(2) dm_propagation_oct_m::dmp_t::uniform

private

Lifetime and temp for isotropic uniform decay.

Definition at line 175 of file dm_propagation.F90.

epw_file

character(len=256) dm_propagation_oct_m::dmp_t::epw_file

private

EPW output filename.

Definition at line 177 of file dm_propagation.F90.

iunit

integer dm_propagation_oct_m::dmp_t::iunit

private

I/O unit for EPW output file.

Definition at line 178 of file dm_propagation.F90.

estart

integer dm_propagation_oct_m::dmp_t::estart

private

Definition at line 179 of file dm_propagation.F90.

eend

integer dm_propagation_oct_m::dmp_t::eend

private

Definition at line 179 of file dm_propagation.F90.

wnst

integer dm_propagation_oct_m::dmp_t::wnst

private

State mapping between EPW and Octopus.

Definition at line 179 of file dm_propagation.F90.

ia

integer dm_propagation_oct_m::dmp_t::ia

private

Current vector field index.

Definition at line 180 of file dm_propagation.F90.

na

integer, dimension(3) dm_propagation_oct_m::dmp_t::na

private

EPW vector field grid dimensions.

Definition at line 181 of file dm_propagation.F90.

astep

real(real64), dimension(3) dm_propagation_oct_m::dmp_t::astep

private

EPW vector field grid step size.

Definition at line 182 of file dm_propagation.F90.

num

integer(int64) dm_propagation_oct_m::dmp_t::num

private

Shared memory window size.

Definition at line 183 of file dm_propagation.F90.

kmap

integer, dimension(:), allocatable dm_propagation_oct_m::dmp_t::kmap

private

Octopus to EPW k-point mapping.

Definition at line 184 of file dm_propagation.F90.

intranode_grp

type(mpi_grp_t) dm_propagation_oct_m::dmp_t::intranode_grp

private

Definition at line 185 of file dm_propagation.F90.

internode_grp

type(mpi_grp_t) dm_propagation_oct_m::dmp_t::internode_grp

private

MPI communicators for shared memory.

Definition at line 185 of file dm_propagation.F90.

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

• td/dm_propagation.F90