Octopus
Private Member Functions | Private Attributes | List of all members
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
 

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...
 
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 istart
 
integer iend
 
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 188 of file dm_propagation.F90.

◆ update_trans_rate()

procedure dm_propagation_oct_m::dmp_t::update_trans_rate
private

Definition at line 189 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.

◆ tmodel

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

T1 and T2 parameters.

Definition at line 170 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 171 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 173 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 175 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 176 of file dm_propagation.F90.

◆ istart

integer dm_propagation_oct_m::dmp_t::istart
private

Definition at line 177 of file dm_propagation.F90.

◆ iend

integer dm_propagation_oct_m::dmp_t::iend
private

Definition at line 177 of file dm_propagation.F90.

◆ wnst

integer dm_propagation_oct_m::dmp_t::wnst
private

State mapping between EPW and Octopus.

Definition at line 177 of file dm_propagation.F90.

◆ ia

integer dm_propagation_oct_m::dmp_t::ia
private

Current vector field index.

Definition at line 178 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 179 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 180 of file dm_propagation.F90.

◆ num

integer(int64) dm_propagation_oct_m::dmp_t::num
private

Shared memory window size.

Definition at line 181 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 182 of file dm_propagation.F90.

◆ intranode_grp

type(mpi_grp_t) dm_propagation_oct_m::dmp_t::intranode_grp
private

Definition at line 183 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 183 of file dm_propagation.F90.

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