Keywords

Keywords

Keywords are generally written to a file dens_ana.in. This file can be conveniently created using the theoinp utility.

A complete list of keywords (as defined in input_options.py) is given below:

General

Keyword	Default	Description
mo_file	-	MO-coefficient file (Molden format)
rtype	-	Third party program and calculation type (see [Program specific information])
rfile	-	Main output file of the third party program
ana_files	[]	List of files to analyze
read_binary	False	Read information from a binary file (if applicable)
read_libwfa	False	switch to libwfa output (applicable for qctddft)
ignore_irreps	[]	ignore irreps in the MO file
min_bf	()	minimal contribution of a basis function type in the MO file
rd_ene	False	Interpret energies as occupations in the NO files
ana_states	[]	Analyze only a subset of states (list starts with 1)
prop_list	-	List of properties to be printed out.
jmol_orbitals	True	Export orbitals (NTOs or NDOs) as Jmol script
molden_orbitals	False	Create a Molden file for each set of NTOs or NDOs
min_occ	0.05	Minimal occupation for orbital print-out
alphabeta	False	use alpha/beta rather than neg./pos. to code for hole/electron
mcfmt	'% 10E'	Output format for Molden coefficients
output_prec	(7,3)	Number of total and decimal digits for print-out of the summary
print_sorted	True	Print the final output sorted by energies
irrep_labels		Custom irrep labels
ncore	0	Number of frozen core orbitals (applicable for colmrci)
coor_file	-	File with coordinates
coor_format	-	Format of coordinate file as defined by Open Babel
TDA	False	for qctddft: Analyze TDA rather than RPA coefficients

Transition density matrix analysis

Keyword	Default	Description
output_file	'tden_summ.txt'	A summary is written to this file.
Om_formula	1	Formula for computing the Ω-matrix (see [Transition density matrix analysis])
at_lists	-	Fragment definition for CT number analysis
print_OmAt	False	Print out the atomic Ω-matrix to a binary file OmAt.npy and use for restarting
print_OmFrag	True	Print out the fragment Ω-matrix to an ASCII file OmFrag.txt
eh_pop	1	Print e/h populations: 1 - for fragments, 2 - also for atoms, 3 - also for basis functions
comp_ntos	True	Compute natural transition orbitals
comp_dntos	False	Compute domain NTOs and conditional densities
dnto_frags	-	Compute domain NTOs only for these fragments, e.g. dnto_frags=[1,2]

State density matrix analysis

Keyword	Default	Description
output_file	'sden_summ.txt'	A summary is written to this file.
pop_ana	True	Perform a population analysis
unpaired_ana	True	Perform analysis of unpaired electrons
AD_ana	True	Perform attachment/detachment analysis and compute the NDOs
BO_ana	True	Bond order analysis
mo_pop_type	-1	Population analysis of MOs: 1 - for atoms, 2 - for basis function types
rd_ene	False	Interpret the energies as occupations in the NO files

orbkit

Keywords for orbkit interface

Keyword	Default	Description
cube_orbitals	False	output orbitals as cube files?
vmd_ntos	False	VMD network for NTOs
vmd_ntos_iv	0.01	isovalue
comp_p_h_dens	False	Electron/hole densities as cube files
vmd_ph_dens	False	VMD network
vmd_ph_dens_iv	0.01	isovalue
comp_rho0n	False	Transition densities as cube files
vmd_rho0n	False	VMD network
vmd_rho0n_iv	0.01	isovalue
comp_rho	False	Densities and unpaired densities as cube files
numproc	1	Number of processors for SMP orbkit execution
comp_dnto_dens	0	Compute cube filse for conditional densities (0 - none, 1 - fixed hole, 2 - fixed electron, 3 - both)
fchk_dnto_dens	0	Print conditional densities to fchk file (0 - none, 1 - fixed hole, 2 - fixed electron, 3 - both)
normalize_dnto_dense	False	Normalise the conditional densities for each fragment