6.2.1.4.3. iqm

QM calculator for pairs The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name

Default Value

Description

Valid Input

job_file

iqm.jobs

name of jobfile to which jobs are written

tasks

input,dft,parse,dftcoupling,gwbse,bsecoupling

tasks to perform during calculation

[input
dft
parse
dftcoupling
gwbse
bsecoupling]

map_file

votca_map.xml

xml file with segment definition

gwbse.tasks

all

tasks to do

[gw
singlets
triplets
all]

gwbse.ranges

default

default: all levels in RPA, 1:2*HOMO in QP and all in
BSE; other options: factor,explicit
default
factor
explicit
full

gwbse.rpamax

only needed, if ranges is factor or explicit, number of
levels in rpa

gwbse.qpmin

only needed, if ranges is factor or explicit, lowest MO
to be used in GW

gwbse.qpmax

only needed, if ranges is factor or explicit, highest
MO to be used in GW

gwbse.bsemin

only needed, if ranges is factor or explicit, lowest MO
to be used in BSE

gwbse.bsemax

only needed, if ranges is factor or explicit, highest
MO to be used in BSE

gwbse.ignore_corelevels

none

exclude core MO level from calculation on RPA,GW or BSE
level
RPA
GW
BSE
none

gwbse.auxbasisset

OPTIONAL

Auxiliary basis set for RI, only used if DFT has no auxiliary
set

gwbse.gw.mode

evGW

use single short (G0W0) or self-consistent GW (evGW)

evGW
G0W0

gwbse.gw.scissor_shift

0.0

preshift unoccupied MOs by a constant for GW calculation

float

gwbse.gw.sigma_integrator

ppm

self-energy correlation integration method

ppm
exact
cda

gwbse.gw.eta

1e-3

small parameter eta of the Green’s function

float+

gwbse.gw.alpha

1e-3

parameter to smooth residue and integral calculation for
the contour deformation technique

float

gwbse.gw.quadrature_scheme

legendre

If CDA is used for sigma integration this set the quadrature
scheme to use
hermite
laguerre
legendre

gwbse.gw.quadrature_order

12

Quadrature order if CDA is used for sigma integration

8
10
12
14
16
18
20
40
100

gwbse.gw.qp_solver

grid

QP equation solve method

fixedpoint
grid

gwbse.gw.qp_grid_steps

1001

number of QP grid points

int+

gwbse.gw.qp_grid_spacing

0.001

spacing of QP grid points

float+

gwbse.gw.qp_sc_max_iter

100

maximum number of iterations for quasiparticle equation
solution

int+

gwbse.gw.qp_sc_limit

1e-5

quasiparticle equation solver convergence

float+

gwbse.gw.sc_max_iter

50

Maximum number of iterations in eVGW

int+

gwbse.gw.mixing_order

20

Mixing of QP energies in evGW - 0: plain, 1: linear, >1:
Anderson

int+

gwbse.gw.sc_limit

1e-5

evGW convergence criteria

float+

gwbse.gw.mixing_alpha

0.7

mixing alpha, also linear mixing

float+

gwbse.gw.rebuild_3c_freq

5

how often the 3c integrals in iterate should be rebuilt

int+

gwbse.gw.sigma_plot.states

plot sigma(omega) for the following states, e.g 1 3 5

gwbse.gw.sigma_plot.steps

201

points to plot

int+

gwbse.gw.sigma_plot.spacing

1e-2

spacing of points units

float+

gwbse.gw.sigma_plot.filename

QPenergies_sigma.dat

gwbse.bse.exctotal

10

maximum number of BSE states to calculate

int+

gwbse.bse.useTDA

false

use TDA for BSE

bool

gwbse.bse.dyn_screen_max_iter

0

maximum number of iterations for perturbative dynamical
screening in BSE

int+

gwbse.bse.dyn_screen_tol

1e-5

convergence tolerance for perturbative dynamical screening
in BSE

float+

gwbse.bse.davidson.correction

DPR

Davidson correction method

DPR
OLSEN

gwbse.bse.davidson.tolerance

normal

Numerical tolerance

loose
normal
strict
lapack

gwbse.bse.davidson.update

safe

how large the search space

min
safe
max

gwbse.bse.davidson.maxiter

50

max iterations

int+

gwbse.bse.use_Hqp_offdiag

false

Using symmetrized off-diagonal elements of QP Hamiltonian
in BSE

bool

gwbse.bse.print_weight

0.5

print exciton WF composition weight larger than minimum

float+

gwbse.bse.fragments.fragment.indices

REQUIRED

indices of atoms in this fragment, e.g. 1 3 13:17

bsecoupling.spin

all

Spin type for couplings

singlet
triplet
all

bsecoupling.degeneracy

0

Criterium for the degeneracy of two levels

float

bsecoupling.use_perturbation

true

Output coupling via perturbation theory as value

bool

bsecoupling.moleculeA.states

5

Number of excitons considered

int+

bsecoupling.moleculeA.occLevels

5

occupied levels for CTstates

int+

bsecoupling.moleculeA.unoccLevels

5

unoccupied levels for CTstates

int+

bsecoupling.moleculeB.states

5

Number of excitons considered

int+

bsecoupling.moleculeB.occLevels

5

occupied levels for CTstates

int+

bsecoupling.moleculeB.unoccLevels

5

unoccupied levels for CTstates

int+

dftcoupling.degeneracy

0.0

Criterium for the degeneracy of two levels

float+

dftcoupling.levA

1

Output HOMO, …, HOMO-levels; LUMO, …, LUMO+levels,
molecule A

int+

dftcoupling.levB

1

Output HOMO, …, HOMO-levels; LUMO, …, LUMO+levels,
molecule B

int+

dftpackage.name

xtp

Name of the DFT package

xtp
orca

dftpackage.charge

0

Molecular charge

int

dftpackage.spin

1

Molecular multiplicity

int+

dftpackage.basisset

def2-tzvp

Basis set for MOs

dftpackage.auxbasisset

OPTIONAL

Auxiliary basis set for RI

dftpackage.externalfield

OPTIONAL

Field given in x y z components

dftpackage.executable

OPTIONAL

Path to executable for dftpackage

dftpackage.ecp

OPTIONAL

Effective Core Potentials for DFT Calculations

dftpackage.optimize

false

Perform a molecular geometry optimization

bool

dftpackage.functional

XC_HYB_GGA_XC_PBEH

Exchange correlation functional used. You can also specify
an exchange and a correlation functional

dftpackage.scratch

/tmp/qmpackage

path to the scratch folder

dftpackage.polarization

false

Calculate polarisation

bool

dftpackage.dipole_spacing

0.1

Spacing for splitting multipoles into charges

float+

dftpackage.temporary_file

temp

Filename for temporary files without extension

dftpackage.convergence_tightness

tight

How accurate the dft self-consistency has to be

low
normal
tight
verytight

dftpackage.cleanup

files to remove after the calculation. Specify the fileextensions

dftpackage.initial_guess

atom

Method to use to make initial guess, independent(electrons)
or atom(densities) or previous calculation keyword orbfile
independent
atom
orbfile

dftpackage.orca

orca specific keywords can be added here, where the xml
tag corresponds to the option and the value to the option’s
value

dftpackage.xtpdft.dft_in_dft.activeatoms

Indices of atoms in active region

dftpackage.xtpdft.dft_in_dft.threshold

0.4

Mulliken population above which orbital is considered
in the active region

dftpackage.xtpdft.dft_in_dft.levelshift

10000.0

Levelshift energy for the projection operator

dftpackage.xtpdft.dft_in_dft.truncate_basis

false

Truncate the basis-set to active atoms only

bool

dftpackage.xtpdft.dft_in_dft.truncation_threshold

1e-4

Threshold to convert an inactive atom to a border atom

float+

dftpackage.xtpdft.screening_eps

1e-9

screening eps

float+

dftpackage.xtpdft.fock_matrix_reset

5

how often the fock matrix is reset

int+

dftpackage.xtpdft.integration_grid

medium

vxc grid quality

xcoarse
coarse
medium
fine
xfine

dftpackage.xtpdft.convergence.energy

1E-7

DeltaE at which calculation is converged

float+

dftpackage.xtpdft.convergence.method

DIIS

Main method to use for convergence accelertation

DIIS
mixing

dftpackage.xtpdft.convergence.DIIS_start

0.002

DIIS error at which DIIS takes over

float+

dftpackage.xtpdft.convergence.ADIIS_start

0.8

DIIS error at which ADIIS takes over

float+

dftpackage.xtpdft.convergence.DIIS_length

20

old hamiltonians to keep in history

int+

dftpackage.xtpdft.convergence.DIIS_maxout

false

if true remove the maximum element in the history if DIIS_length
is exceeded.Otherwise, the oldest element is removed.

bool

dftpackage.xtpdft.convergence.levelshift

0.0

levelshift to apply to hamiltonian

float+

dftpackage.xtpdft.convergence.levelshift_end

0.2

DIIS error at levelshifting is disabled

float+

dftpackage.xtpdft.convergence.max_iterations

100

max iterations to use

int+

dftpackage.xtpdft.convergence.error

1e-7

convergence error

float+

dftpackage.xtpdft.convergence.mixing

0.7

mixing parameter for linear mixing of density matrices

float+

readjobfile.singlet

OPTIONAL

List of molecule names with the corresponding state that
should be used, e.g. DCV5T:0

readjobfile.triplet

OPTIONAL

List of molecule names with the corresponding state that
should be used, e.g. DCV5T:0

readjobfile.electron

OPTIONAL

List of molecule names with the corresponding state that
should be used, e.g. DCV5T:0

readjobfile.hole

OPTIONAL

List of molecule names with the corresponding state that
should be used, e.g. DCV5T:0

linker_names

OPTIONAL

Name of molecules that should serve as a transition between
two other molecules with it corresponding geometry. e.g.
DCV5T:n

store

Which kind of data to keep after each run

[dft
gw]

Note

An xml file containing the defaults for the iqm calculator can be created via -p iqm -o FILENAME command line options `