Input file keywords#
Keywords for the various input sections in the program input file can be listed by means of the print_keyword() class method. Examples are given below.
import veloxchem as vlx
SCF optimization#
scf_drv = vlx.ScfRestrictedDriver()
scf_drv.print_keywords()
==========================================================================================
@scf
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acc_type string type of SCF convergence accelerator
max_iter integer maximum number of SCF iterations
max_err_vecs integer maximum number of DIIS error vectors
pfon boolean use pFON to accelerate convergence
pfon_temperature float pFON temperature
pfon_delta_temperature float pFON delta temperature
pfon_nocc integer number of occupied orbitals used in pFON
pfon_nvir integer number of virtual orbitals used in pFON
level_shifting float level shifting parameter
level_shifting_delta float level shifting delta
conv_thresh float SCF convergence threshold
eri_thresh float ERI screening threshold
restart boolean restart from checkpoint file
filename string base name of output files
checkpoint_file string name of checkpoint file
timing boolean print timing information
profiling boolean print profiling information
memory_profiling boolean print memory usage
memory_tracing boolean trace memory allocation
print_level integer verbosity of output (1-3)
guess_unpaired_electrons string unpaired electrons for initila guess
point_charges string potential file for point charges
qm_vdw_params string vdw parameter file for QM atoms
==========================================================================================
@method settings
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ri_coulomb boolean use RI-J approximation
ri_auxiliary_basis string RI-J auxiliary basis set
dispersion boolean use D4 dispersion correction
xcfun string exchange-correlation functional
grid_level integer accuracy level of DFT grid (1-8)
potfile string potential file for polarizable embedding
solvation_model string solvation model
cpcm_grid_per_sphere integer number of grid points per sphere (C-PCM)
cpcm_epsilon float dielectric constant of solvent (C-PCM)
cpcm_x float parameter for scaling function (C-PCM)
cpcm_custom_vdw_radii sequence custom vdw radii for C-PCM
electric_field sequence static electric field
==========================================================================================
UV/vis absorption spectrum#
prop = vlx.Absorption()
prop.init_driver()
prop.print_keywords()
==========================================================================================
@response
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eri_thresh float ERI screening threshold
batch_size integer batch size for Fock build
conv_thresh float convergence threshold
max_iter integer maximum number of iterations
norm_thresh float norm threshold for adding vector
lindep_thresh float threshold for linear dependence
serial_ratio float serial ratio as in Amdahl's law
use_subcomms boolean use subcommunicators for Fock build
restart boolean restart from checkpoint file
filename string base name of output files
checkpoint_file string name of checkpoint file
force_checkpoint boolean flag for writing checkpoint every iteration
save_solutions boolean save solutions to file
timing boolean print timing information
profiling boolean print profiling information
memory_profiling boolean print memory usage
memory_tracing boolean trace memory allocation
print_level integer verbosity of output (1-3)
nstates integer number of excited states
core_excitation boolean compute core-excited states
num_core_orbitals integer number of involved core-orbitals
nto boolean analyze natural transition orbitals
nto_pairs integer number of NTO pairs in NTO analysis
nto_cubes boolean write NTO cube files
detach_attach boolean analyze detachment/attachment density
detach_attach_cubes boolean write detachment/attachment density cube files
esa boolean compute excited state absorption
esa_from_state integer the state to excite from (e.g. 1 for S1)
cube_origin sequence origin of cubic grid points
cube_stepsize sequence step size of cubic grid points
cube_points sequence number of cubic grid points
tamm_dancoff boolean use Tamm-Dancoff approximation
==========================================================================================
@method settings
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ri_coulomb boolean use RI-J approximation
ri_auxiliary_basis string RI-J auxiliary basis set
xcfun string exchange-correlation functional
grid_level integer accuracy level of DFT grid
potfile string potential file for polarizable embedding
electric_field sequence static electric field
==========================================================================================
Complex response solver#
cpp_solver = vlx.ComplexResponse()
cpp_solver.print_keywords()
==========================================================================================
@response
------------------------------------------------------------------------------------------
eri_thresh float ERI screening threshold
batch_size integer batch size for Fock build
conv_thresh float convergence threshold
max_iter integer maximum number of iterations
norm_thresh float norm threshold for adding vector
lindep_thresh float threshold for linear dependence
serial_ratio float serial ratio as in Amdahl's law
use_subcomms boolean use subcommunicators for Fock build
restart boolean restart from checkpoint file
filename string base name of output files
checkpoint_file string name of checkpoint file
force_checkpoint boolean flag for writing checkpoint every iteration
save_solutions boolean save solutions to file
timing boolean print timing information
profiling boolean print profiling information
memory_profiling boolean print memory usage
memory_tracing boolean trace memory allocation
print_level integer verbosity of output (1-3)
a_operator string A operator
a_components string Cartesian components of A operator
b_operator string B operator
b_components string Cartesian components of B operator
frequencies sequence frequencies
damping float damping parameter
==========================================================================================
@method settings
------------------------------------------------------------------------------------------
ri_coulomb boolean use RI-J approximation
ri_auxiliary_basis string RI-J auxiliary basis set
xcfun string exchange-correlation functional
grid_level integer accuracy level of DFT grid
potfile string potential file for polarizable embedding
electric_field sequence static electric field
==========================================================================================