Input variable list
Version 3.3
Mandatory input variables
Physical system setup input variables
charge electric_field_x electric_field_y electric_field_z length_unit magnetization natom nghost nspin temperature xyz_file
General input variables
auto_auxil_fsam auto_auxil_lmaxinc auto_occupation auxil_basis basis comment ecp_auxil_basis ecp_basis ecp_elements ecp_quality ecp_type eri3_genuine even_tempered_alpha even_tempered_beta even_tempered_n_list gaussian_type incore memory_evaluation move_nuclei nstep scf tolforce
Self-consistency input variables
alpha_hybrid alpha_mixing beta_hybrid density_matrix_damping diis_switch gamma_hybrid kappa_hybrid grid_quality init_hamiltonian integral_quality kerker_k0 level_shifting_energy min_overlap mixing_scheme tolscf npulay_hist nscf partition_scheme scf_diago_flavor
Correlation and excited states post-treatment input variables
analytic_chi assume_scf_converged acfd_nlambda ci_greens_function ci_nstate ci_nstate_self ci_spin_multiplicity ci_type cphf_cpks_0 dft_core ecp_small_basis eta frozencore g3w2_skip_vvv g3w2_skip_vv g3w2_static_approximation gwgamma_tddft mu_origin ncoreg ncorew nexcitation nomega_chi_imag nomega_chi_real nomega_sigma nomega_sigma_calc nstep_dav nstep_gw nvirtualg nvirtualw postscf postscf_diago_flavor pt3_a_diagrams pt_density_matrix rcut_mbpt scissor selfenergy_state_max selfenergy_state_min selfenergy_state_range small_basis step_sigma step_sigma_calc stopping tda tddft_grid_quality toldav triplet use_correlated_density_matrix virtual_fno w_screening
Natural Orbital Functional Theory
noft_complex noft_hessian noft_nophases noft_confinment noft_iconfinment noft_iwconfinment noft_rwconfinment noft_dft noft_rsinter noft_lowmemERI noft_fcidump noft_NOTupdateOCC noft_NOTupdateORB noft_functional noft_printdmn noft_printswdmn noft_printints noft_readCOEF noft_readFdiag noft_readGAMMAS noft_readOCC noft_sta noft_Newton_RapsonOCC noft_Newton_RapsonORB noft_ithresh_lambda noft_Lpower noft_npairs noft_ncoupled noft_ndiis noft_nscf noft_restart noft_tolE
IO input variables
basis_path cube_nx cube_ny cube_nz cube_state_min cube_state_max force_energy_qp ignore_bigrestart print_bigrestart print_cube print_transition_density print_wfn_files print_all_MO_wfn_file print_density_matrix print_eri print_hartree print_multipole print_pdos print_restart print_rho_grid print_sigma print_spatial_extension print_w print_wfn print_yaml read_fchk read_restart
Hardware input variables
eri3_nbatch eri3_npcol eri3_nprow grid_memory mpi_nproc_ortho scalapack_block_min
Real time TDDFT
excit_dir excit_kappa excit_name excit_width excit_time0 n_hist n_iter n_restart_tddft ncore_tddft pred_corr prop_type projectile_charge_scaling r_disc tddft_frozencore tddft_wfn_t0 tddft_energy_shift tddft_charge tddft_magnetization time_sim time_step vel_projectile tolscf_tddft
IO Real time TDDFT
calc_dens_disc calc_q_matrix calc_spectrum print_cube_diff_tddft print_cube_rho_tddft print_c_matrix_cmplx_hdf5 print_p_matrix_MO_block_hdf5 print_dens_traj print_dens_traj_points_set print_dens_traj_tddft print_line_rho_diff_tddft print_line_rho_tddft print_tddft_matrices print_charge_tddft print_tddft_restart read_tddft_restart write_step calc_charge_step
Complete list of input variables
acfd_nlambda
Optional
Family: post
Type: integer
Default: 21
Description:
Specifies the number of Gauss-Legendre quadrature points when integrating over the coupling constant from 0 to 1.
alpha_hybrid
Optional
Family: scf
Type: real
Default: 0.0
Description:
Only works for Range-Separated hybrid functionals scf='rsh' and double hybrids. Sets the amount of range-independent exact-exchange
alpha_mixing
Optional
Family: scf
Type: real
Default: 0.7
Description:
Sets the amount of output density-matrix for the next iteration. When the SCF cycles have difficulties to converge, one may try to lower this value.
analytic_chi
Optional
Family: post
Type: yes/no
Default: no
Description:
Calculates the spectral decomposition of the response function and then evaluate it on the frequency grid. Only valid for 'GW+FSOS'
assume_scf_converged
Optional
Family: post
Type: yes/no
Default: no
Description:
Allows for a post-scf calculation whatever the outcome of the SCF loop. Especially useful when restarting from another SCF calculations with nscf=0
auto_auxil_fsam
Optional
Family: general
Type: real
Default: 1.5
Description:
Sets the F_SAM parameter in the automatic generation of the auxiliary basis set. The closer to 1.0 the more auxiliary basis functions it will generate. See Yang-Rendell-Frisch, JChemPhys 127, 074102 (2007) for more details.
auto_auxil_lmaxinc
Optional
Family: general
Type: integer
Default: 1
Description:
Sets the l_MAXINC parameter in the automatic generation of the auxiliary basis set. The larger the more auxiliary basis functions it will generate. See Yang-Rendell-Frisch, JChemPhys 127, 074102 (2007) for more details.
auto_occupation
Optional
Family: general
Type: yes/no
Default: no
Description:
Automatically resets occupation during the TDDFT SCF loop
auxil_basis
Optional
Family: general
Type: characters
Default: None
Description:
Sets the auxiliary basis set. For instance, cc-pVDZ-RI for a Weigend basis set. If present, the auxiliary basis will be used for both the scf cycles and the postscf calculations (TD-DFT, BSE, or GW).
basis
Mandatory
Family: general
Type: characters
Default: None
Description:
Sets the basis set. For Pople sets, use 6-31G for instance or 6-31+G*. For Dunning sets, use aug-cc-pVTZ for instance. Note that Pople sets are to be used with gaussian_type='cart' One may use ones own basis sets provided that the files are labeled X_mybasisset where X is the element. Use 'even_tempered' for a systematic even-tempered basis.
basis_path
Optional
Family: io
Type: characters
Default: None
Description:
Sets the path pointing to the basis functions files. If not specified, then the basis set files will be searched in folder ~molgw/basis/.
beta_hybrid
Optional
Family: scf
Type: real
Default: 0.0
Description:
Only works for Range-Separated hybrid functionals scf='rsh' Sets the amount of long-range exact-exchange
calc_charge_step
Optional
Family: io_rt_tddft
Type: real
Default: 1
Description:
Determines the time step for local charge analysis and writing to file
calc_dens_disc
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Calculate electronic density in the discs during the real-time dynamics
calc_q_matrix
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Calculate and print q_matrix which is the projection of a propagated state psi(t) onto the initial state psi(0) in the real-time dynamics
calc_spectrum
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Calculates absorption spectrum in the real-time dynamics
charge
Optional
Family: system
Type: real
Default: 0.0
Description:
Sets the total charge of the system. 0 is a neutral system. -2 is a doubly charged anion etc.
ci_greens_function
experimental
Optional
Family: post
Type: characters
Default: holes
Description:
EXPERIMENTAL. Selects which part of the Green's function is to be calculated: holes, electrons, or both.
ci_nstate
Optional
Family: post
Type: integer
Default: 1
Description:
Selects how many CI states should be calculated in the diagonalization. If ci_nstate is lower than the number of configuration, a Davidson partial diagonalization is performed, else a full (SCA)LAPACK diagonalization is triggered.
ci_nstate_self
Optional
Family: post
Type: integer
Default: 1
Description:
Selects how many CI states in the N+1 or N-1 electron calculations. If ci_nstate_self is lower than the number of configuration, a Davidson partial diagonalization is performed, else a full (SCA)LAPACK diagonalization is triggered.
ci_spin_multiplicity
Optional
Family: post
Type: integer
Default: 1
Description:
Spin multiplicity in CI calculations.
ci_type
Optional
Family: post
Type: characters
Default: all
Description:
Selects which excitations will be included in the CI expansion. Valid choices are 'all', 'CISD', 'CISDT', 'CISDTQ'.
comment
Optional
Family: general
Type: characters
Default: None
Description:
This is a free expression place. Use it as you wish for commenting, naming, labeling etc. (140 character max just as twitter)
cphf_cpks_0
Optional
Family: post
Type: yes/no
Default: no
Description:
Uses the non-interacting approximation to the CPHF/CPKS. Then, the polarizability is not computed (all two-body interactions are neglected).
cube_nx
Optional
Family: io
Type: integer
Default: 30
Description:
Sets the number of grid points along X in cube file outputs
cube_ny
Optional
Family: io
Type: integer
Default: 30
Description:
Sets the number of grid points along Y in cube file outputs
cube_nz
Optional
Family: io
Type: integer
Default: 30
Description:
Sets the number of grid points along Z in cube file outputs
cube_state_max
Optional
Family: io
Type: integer
Default: 1
Description:
Sets the state range maximum used in cube file outputs
cube_state_min
Optional
Family: io
Type: integer
Default: 1
Description:
Sets the state range minimum used in cube file outputs
density_matrix_damping
Optional
Family: scf
Type: real
Default: 0.0
Description:
Adds an additional linear mixing on the density matrix in combination with the Hamiltonian mixing in order to damp out the charge oscillations. Especially useful for metallic systems.
dft_core
Optional
Family: post
Type: integer
Default: 0
Description:
Sets the number of states considered as core in <Σx-vxc>. This options is meant to mimic the pseudopotential approximation.
diis_switch
Optional
Family: scf
Type: real
Default: 0.05
Description:
When running ADIIS, sets the residue value below which the DIIS method is used to finalize the convergence.
ecp_auxil_basis
Optional
Family: general
Type: characters
Default: None
Description:
Name of the auxiliary basis set to be used for elements specified in list ecp_elements.
ecp_basis
Optional
Family: general
Type: characters
Default: None
Description:
Name of the basis set to be used for elements specified in list ecp_elements.
ecp_elements
Optional
Family: general
Type: characters
Default: None
Description:
Contains the list of elements (separated by spaces) that should be treated with an Effective Core Potential.
ecp_quality
Optional
Family: general
Type: characters
Default: high
Description:
Sets the number of grid points use to evaluate the Effective Core Potential integrals in real space. Possible values are 'low', 'medium', 'high', 'very high', 'insane'. It could be abbreviated in 'l', 'm', 'h', 'vh', 'i'. 'high' is usually fine. 'insane' is only meant for debugging since it is overdoing a lot.
ecp_small_basis
experimental
Optional
Family: post
Type: characters
Default: None
Description:
Calls for a smaller basis set used to represent the virtual orbital space with fewer functions. This is the small basis set used for elements with an effective core potential. Only meaningful for GW.
ecp_type
Optional
Family: general
Type: characters
Default: None
Description:
Name of the Effective Core Potential. For instance, Gold using the cc-pVDZ-PP basis set should have ecp_type='PP', so that MOLGW looks for the file Au_PP in the basis_path folder.
electric_field_x
Optional
Family: system
Type: real
Default: 0.0
Description:
Sets the magnitude of the electric field along x
electric_field_y
Optional
Family: system
Type: real
Default: 0.0
Description:
Sets the magnitude of the electric field along y
electric_field_z
Optional
Family: system
Type: real
Default: 0.0
Description:
Sets the magnitude of the electric field along z
eri3_genuine
Optional
Family: general
Type: yes/no
Default: no
Description:
If set to 'yes', the 2-center integrals will not be diagonalized and 3-center electron repulsion integrals will remain the genuine 3-center integrals.
eri3_nbatch
Optional
Family: hardware
Type: integer
Default: 1
Description:
Sets the number of batches when calculating the 3-center integrals. Having a large eri3_nbatch reduces the memory foot print, however it may lower the performance.
eri3_npcol
Optional
Family: hardware
Type: integer
Default: 1
Description:
Sets number of column processors for the distribution of the 3-center integrals. eri3_nprow X eri3_npcol must be equal to the number of MPI threads else MOLGW decides on its own.
eri3_nprow
Optional
Family: hardware
Type: integer
Default: 1
Description:
Sets number of row processors for the distribution of the 3-center integrals. eri3_nprow X eri3_npcol must be equal to the number of MPI threads else MOLGW decides on its own.
eta
Optional
Family: post
Type: real
Default: 0.001
Description:
Is a the tiny imaginary part used in the denominator of the Green's function to shift the pole off the axis, so to avoid divergences.This is an energy in Hartree. It should be set to the lowest value possible in theory. However, in practice, a too low value of eta would induce huge and unstable GW corrections. The default value is usually very accurate and there is no need to use a lower value. But for states apart from the band gap, a large value of eta may be beneficial for stability. eta=0.01 is already much more stable. Note that for QSGW increasing eta is most often unavoidable.
even_tempered_alpha
Optional
Family: general
Type: real
Default: 1.0
Description:
Central exponent (most localized gaussian) in the even-tempered basis set construction. Only meaningful when basis='even_tempered'.
even_tempered_beta
Optional
Family: general
Type: real
Default: 0.5
Description:
Ratio between two subsequent exponents in the the even-tempered basis set construction. Only meaningful when basis='even_tempered'.
even_tempered_n_list
Optional
Family: general
Type: characters
Default: 1
Description:
List of number of orbital for each angular momentum. Expects a string of space-separated integers. The maximum angular momentum is determined from the number of integers in the string. Only meaningful when basis='even_tempered'.
excit_dir
Optional
Family: rt_tddft
Type: vector_1d_3
Default: (1.0, 0.0, 0.0)
Description:
Excitation direction for the real-time dynamics.
excit_kappa
Optional
Family: rt_tddft
Type: real
Default: 2e-05
Description:
Maximum Gaussian excitation field strength in atomic units.
excit_name
Optional
Family: rt_tddft
Type: characters
Default: no
Description:
Sets the type of excitation of a system in the real-time dynamics. 'GAU' stands for a linearly polarized uniform Gaussian electric field
excit_time0
Optional
Family: rt_tddft
Type: real
Default: 3.0
Description:
Center of the excitation pulse in atomic units for the real-time dynamics.
excit_width
Optional
Family: rt_tddft
Type: real
Default: 0.2
Description:
The excitation pulse duration in atomic units for the real-time dynamics.
force_energy_qp
Optional
Family: io
Type: yes/no
Default: no
Description:
Force the reading of the ENERGY_QP file whatever the postscf choice.
frozencore
Optional
Family: post
Type: yes/no
Default: no
Description:
Triggers the neglect of core states in GW. H, He, Li, Be have no core states. B-Na have the 1s. Al-Ca have the 1s2s2p. Manual tuning could be achieved with ncoreg, ncorew.
g3w2_skip_vv
Optional
Family: post
Type: yes/no
Default: no
Description:
Skip the 2-virtual+1-occupied-state contributions in the G3W2 selfenergy.
g3w2_skip_vvv
Optional
Family: post
Type: yes/no
Default: no
Description:
Skip the 3-virtual-state contributions in the G3W2 selfenergy.
g3w2_static_approximation
Optional
Family: post
Type: yes/no
Default: no
Description:
Evaluate the G3W2 self-energy at the GW energy only.
gamma_hybrid
Optional
Family: scf
Type: real
Default: 1000000.0
Description:
Only works for Range-Separated hybrid functionals scf='rsh' Sets the separation between long-range and short-range. It is input in bohr^-1.
gaussian_type
Optional
Family: general
Type: characters
Default: pure
Description:
Asks for pure or spherical Gaussian type orbitals with 'pure' or for Cartesian Gaussian orbital with 'cart'.
grid_memory
Optional
Family: hardware
Type: real
Default: 400.0
Description:
Sets the maximum memory usage in Mb allowed to store the wavefunctions on the quadrature points for XC integrals.
grid_quality
Optional
Family: scf
Type: characters
Default: high
Description:
Sets the number of grid points use to evaluate the exchange-correlation integrals in real space for the DFT potential and energy. Possible values are 'low', 'medium', 'high', 'very high', 'insane'. It could be abbreviated in 'l', 'm', 'h', 'vh', 'i'. 'high' is usually fine. 'insane' is only meant for debugging since it is overdoing a lot.
gwgamma_tddft
experimental
Optional
Family: post
Type: yes/no
Default: no
Description:
EXPERIMENTAL. Calculates the vertex using the DFT flavor specified in the ground-state calculation.
ignore_bigrestart
Optional
Family: io
Type: yes/no
Default: no
Description:
Considers a big RESTART as if it was a small RESTART.
incore
Optional
Family: general
Type: yes/no
Default: yes
Description:
Specify if the 4-center integrals are all calculated at once and stored or if they are calculated on-the-fly.
init_hamiltonian
Optional
Family: scf
Type: characters
Default: guess
Description:
Selects how to initiate the first hamiltonian for SCF cycles. Today, two options are available: 'guess' for an educated guess based on approximate atomic densities or 'core' for the core hamiltonian.
integral_quality
Optional
Family: scf
Type: characters
Default: high
Description:
Sets the tolerance value for the screening of the negligible integrals. Possible values are 'low', 'medium', 'high', 'very high', 'insane'. It could be abbreviated in 'l', 'm', 'h', 'vh', 'i'. 'high' is usually fine. 'insane' is only meant for debugging since it is overdoing a lot.
kappa_hybrid
Optional
Family: scf
Type: real
Default: 0.0
Description:
Works for scf='rsh', 'pbe-qidh', and 'b2plyp'. Sets the amount of Ec^MP2 correlation in double-hybrid DFT functionals.
kerker_k0
experimental
Optional
Family: scf
Type: real
Default: 0.0
Description:
Analog to k0 in Kerker preconditioning for metallic systems. Helps to damp charge oscillations to ensure better SCF convergence.
length_unit
Optional
Family: system
Type: characters
Default: angstrom
Description:
Chooses the units of the atomic coordinates. Can be 'angstrom' or 'bohr'. Could be abbreviated in 'A' or 'au'.
level_shifting_energy
Optional
Family: scf
Type: real
Default: 0.0
Description:
Sets the energy shift up of the unoccupied states. Should help the convergence in the case of small HOMO-LUMO gaps.
magnetization
Optional
Family: system
Type: real
Default: 0.0
Description:
Sets the number of unpaired electrons. In other words, this is the difference between the spin up and spin down occupation. For instance, a spin-doublet calculation is obtained with magnetization=1.0. Only meaningful when nspin=2.
memory_evaluation
Optional
Family: general
Type: yes/no
Default: no
Description:
Requests a memory evaluation. MOLGW will start normaly, evaluate the size of the arrays, and exit without performing an actual calculation.
min_overlap
Optional
Family: scf
Type: real
Default: 1e-05
Description:
Sets the minimal eigenvalue of the overlap matrix S. Small eigenvalues imply overcompleteness of the basis set.
mixing_scheme
Optional
Family: scf
Type: characters
Default: pulay
Description:
Sets the density-matrix update method for SCF cycles. Possible choices are 'pulay' for Pulay DIIS method, 'adiis' for Hu-Yang method, or 'simple' for a simple linear mixing between input and output density-matrices.
move_nuclei
Optional
Family: general
Type: characters
Default: no
Description:
Tells the code to move or not the position of the nuclei. Available options are 'no' or 'relax'.
mpi_nproc_ortho
Optional
Family: hardware
Type: integer
Default: 1
Description:
Sets the number of processors left to parallelize on other directions. The main direction (auxiliary basis or DFT grid points) is obtained by mpi_nproc / mpi_nproc_ortho, which must be an integer.
mu_origin
Optional
Family: post
Type: real
Default: -100.0
Description:
Energy of the origin of the imaginary axis used in imaginary integration techniques. mu_origin should be in the HOMO-LUMO gap (preferably situated at a distance not too close to either end of the gap). The default value means the center of the HOMO-LUMO gap.
n_hist
Optional
Family: rt_tddft
Type: integer
Default: 2
Description:
Number of memorised previous hamiltonian values for its extrapolation in the real-time dynamics. n_hist=1 means that H(t_i+1)=H(t_i); n_hist=2 : H(t_i+1)=aH(t_i)+b(t_i-1); etc.
n_iter
Optional
Family: rt_tddft
Type: integer
Default: 2
Description:
Sets the number of iterations for the PC7 in the real-time dynamics
n_restart_tddft
Optional
Family: rt_tddft
Type: integer
Default: 50
Description:
RESTART_TDDFT file will be written during simulation each n_retart_tddft iteration (provided that print_tddft_restart is yes)
natom
Optional
Family: system
Type: integer
Default: 0
Description:
Sets the number of atoms in the molecule. This is the number of lines to be read in the following section of the input file if no xyz file is provided.
ncore_tddft
Optional
Family: rt_tddft
Type: integer
Default: 0
Description:
Sets the number of frozen core states in the real-time dynamics.
ncoreg
Optional
Family: post
Type: integer
Default: 0
Description:
Sets the number of frozen core states in the Green's function G.
ncorew
Optional
Family: post
Type: integer
Default: 0
Description:
Sets the number of frozen core states in the screened Coulomb interaction W, in TD-DFT, and in BSE.
nexcitation
Optional
Family: post
Type: integer
Default: 0
Description:
Sets the number of neutral excitations to be calculated in TD-DFT or BSE. 0 stands for all the states and triggers the full diagonalization.
nghost
Optional
Family: system
Type: integer
Default: 0
Description:
Sets the number of ghost atoms in the molecule. Used to place basis function where there is no atom. Useful for Basis Set Superposition Error
noft_Lpower
Optional
Family: noft
Type: real
Default: 0.53
Description:
Power functional approximation exponent used in NOFT calcs.
noft_NOTupdateOCC
Optional
Family: noft
Type: yes/no
Default: no
Description:
Do a NOFT optimization but keeping fixed the occ numbers (or GAMMAS) read.
noft_NOTupdateORB
Optional
Family: noft
Type: yes/no
Default: no
Description:
Do a NOFT optimization but keeping fixed the orbitals read.
noft_Newton_RapsonOCC
Optional
Family: noft
Type: yes/no
Default: no
Description:
Use Newton-Rapson method in t and z amplitudes optimization in pCCD (default= 'no').
noft_Newton_RapsonORB
Optional
Family: noft
Type: yes/no
Default: no
Description:
Use Newton-Rapson method in orbital optimization with the Hessian (default= 'no').
noft_complex
Optional
Family: noft
Type: yes/no
Default: no
Description:
Use complex molecular orb. coeficients in NOFT calcs. (default=no).
noft_confinment
Optional
Family: noft
Type: yes/no
Default: no
Description:
Replace all Coulomb electronic-nuclear contributions by a parabolic confinement at the origin. (default=no).
noft_dft
Optional
Family: noft
Type: yes/no
Default: no
Description:
Use the hybdrid approach NOFT + DFT in NOFT calcs. (default=no).
noft_fcidump
Optional
Family: noft
Type: yes/no
Default: no
Description:
Print the FCIDUMP file in NOFT module.
noft_functional
Optional
Family: noft
Type: characters
Default: GNOF
Description:
Select the NOFT approx. to use (default= 'GNOF'). Other options are 'PCCD', 'PNOF5', 'PNOF7', 'HF', 'MULLER', 'CA', 'CGA', and 'POWER'.
noft_hessian
Optional
Family: noft
Type: yes/no
Default: no
Description:
Build and use the Hessian for the orbitals. (default=no).
noft_iconfinment
Optional
Family: noft
Type: yes/no
Default: no
Description:
Add a Hermitian parabolic confinement (purely imaginary) to the one-body Hamiltonian when complex molecular orb. coeficients are used in NOFT calcs. (default=no).
noft_ithresh_lambda
Optional
Family: noft
Type: integer
Default: 5
Description:
Threshold used to determine [Lambda_pq - Lambda_qp*] hermiticity.
noft_iwconfinment
Optional
Family: noft
Type: real
Default: 0.0
Description:
Value of confinement stength in the parabolic confinement described in noft_iconfinment. (default=0.0).
noft_lowmemERI
Optional
Family: noft
Type: yes/no
Default: yes
Description:
Store the nat. orb. ERI as (all,occ,occ,occ) (default) or as (all,all,all,all) in NOFT module.
noft_ncoupled
Optional
Family: noft
Type: integer
Default: 2
Description:
Number of coupled orbs. per pair used in NOFT calcs. (default=2, perfect pairing).
noft_ndiis
Optional
Family: noft
Type: integer
Default: 5
Description:
Number of orb. optimization iterations used in DIIS by NOFT module (default=5). It is possible to switch off the DIIS with a negative number (e.g. -1).
noft_nophases
Optional
Family: noft
Type: yes/no
Default: no
Description:
Force orbitals to be real even if noft_complex='yes' in NOFT calcs. (default=no).
noft_npairs
Optional
Family: noft
Type: integer
Default: 1
Description:
Number of active electron pairs used in NOFT calcs. (default=1 pair).
noft_nscf
Optional
Family: noft
Type: integer
Default: 1000
Description:
Maximum number of global iterations used by NOFT module (default=1000).
noft_printdmn
Optional
Family: noft
Type: yes/no
Default: no
Description:
Print optimized NOFT 1,2-RDMs (default= 'no').
noft_printints
Optional
Family: noft
Type: yes/no
Default: no
Description:
Print hCORE and ERImol integrals in the optimized basis (default= 'no').
noft_printswdmn
Optional
Family: noft
Type: yes/no
Default: no
Description:
Print optimized spin-with NOFT 1,2-RDMs (default= 'no').
noft_readCOEF
Optional
Family: noft
Type: yes/no
Default: no
Description:
Read NO_COEF file to use those coefficients as initial guess (default= 'no').
noft_readFdiag
Optional
Family: noft
Type: yes/no
Default: no
Description:
Read F_pp values from F_DIAG file and use them as diag. of Fpq matrix (default= 'no').
noft_readGAMMAS
Optional
Family: noft
Type: yes/no
Default: no
Description:
Read Gammas_i from GAMMAS file and use them as indep. variables in occ. optimization (default= 'no').
noft_readOCC
Optional
Family: noft
Type: yes/no
Default: no
Description:
Read occ. from DM1 file and use them to compute Gammas (the indep. variables in occ. optimization). Default= 'no'.
noft_restart
Optional
Family: noft
Type: yes/no
Default: no
Description:
Use binary files to restart NOFT calcs. (default= 'no').
noft_rsinter
Optional
Family: noft
Type: yes/no
Default: no
Description:
Use range-sep for the inter-subspace two-body interactions in NOFT.
noft_rwconfinment
Optional
Family: noft
Type: real
Default: 0.0
Description:
Value of confinement stength in the parabolic confinement described in noft_confinment. (default=0.0).
noft_sta
Optional
Family: noft
Type: yes/no
Default: no
Description:
Decide whether to use PNOF7 or PNOF7s, but it also affects GNOF (default= 'no', use 'PNOF7' and 'GNOF').
noft_tolE
Optional
Family: noft
Type: real
Default: 1e-09
Description:
Threshold used to determine that the energy change in NOFT calcs. is small; hence, it has converged.
nomega_chi_imag
Optional
Family: post
Type: integer
Default: 0
Description:
Sets the number of frequencies for the response function used to perform the integral on the imaginary axis.
nomega_chi_real
Optional
Family: post
Type: integer
Default: 2
Description:
Sets the number of frequencies for the response function on the real axis in contour deformation technique.
nomega_sigma
Optional
Family: post
Type: integer
Default: 51
Description:
Sets the number of frequencies used to solve the quasiparticle equation in the GW self-energy.
nomega_sigma_calc
Optional
Family: post
Type: integer
Default: 1
Description:
Sets the number of frequencies where the GW self-energy is actually calculated.
npulay_hist
Optional
Family: scf
Type: integer
Default: 6
Description:
Sets the history record length for Pulay DIIS.
nscf
Optional
Family: scf
Type: integer
Default: 50
Description:
Sets the maximum number of SCF cycles
nspin
Optional
Family: system
Type: integer
Default: 1
Description:
Sets the number of spin channels. 1 enforces spin-restricted calculations. 2 means spin-unrestricted.
nstep
Optional
Family: general
Type: integer
Default: 50
Description:
Sets the number of steps when moving the nuclei.
nstep_dav
Optional
Family: post
Type: integer
Default: 15
Description:
Sets the maximum number of Davidson partial diagonalization steps. Used for TD-DFT, BSE, and full CI.
nstep_gw
Optional
Family: post
Type: integer
Default: 1
Description:
Sets the number of GW iterations for eigenvalue self-consistent GW calculations (GnWn or GnW0).
nvel_projectile
Optional
Family: postscf
Type: integer
Default: 1
Description:
Number of velocities used in linear-response stopping power. The first velocity is given by vel_projectile. The next ones are multiples of this initial value.
nvirtualg
Optional
Family: post
Type: integer
Default: 100000
Description:
Sets the starting state beyond which states are excluded from the sum in the Green's function G.
nvirtualw
Optional
Family: post
Type: integer
Default: 100000
Description:
Sets the starting state beyond which states are excluded from the sum in the screened Coulomb interaction W, in TD-DFT, and in BSE.
partition_scheme
Optional
Family: scf
Type: characters
Default: ssf
Description:
Sets the partition scheme for the xc quadrature. Possible choices are 'becke' or 'ssf' (Stratmann-Scuseria-Frisch).
postscf
Optional
Family: post
Type: characters
Default: None
Description:
Contains the post-processing scheme name. TD stands for TD-DFT or TD-HF. BSE stands for Bethe-Salpeter. GW stands for perturbative G0W0. GnW0 stands for GW with eigenvalue self-consistentcy on G. GnWn stands for GW with eigenvalue self-consistentcy on both G and W. MP2 is self-explanatory.
postscf_diago_flavor
Optional
Family: post
Type: characters
Default:
Description:
Selects the LAPACK/ScaLAPACK diagonalization routines in the post SCF calculations. Available choices are ' ', 'R', 'D', and 'X'.
pred_corr
Optional
Family: rt_tddft
Type: characters
Default: PC2B
Description:
Sets the predictor-corrector scheme in the real-time dynamics.
print_all_MO_wfn_file
Optional
Family: io
Type: yes/no
Default: no
Description:
Print all molecular orbitals to the WFN file (default=no)
print_bigrestart
Optional
Family: io
Type: yes/no
Default: yes
Description:
Prints the big RESTART file at the end of the SCF loop. There are two kinds of RESTART files: the small RESTART and the big RESTART. The latter is written only when self-consistency has been reached. It contains all the states and the Hamiltonian and allows one to completely skip the scf loop or to start over with another basis set.
print_c_matrix_cmplx_hdf5
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints the time-dependent wave function coefficients c_matrix_cmplx in an HDF5 file called 'rt_tddft.h5'
print_charge_tddft
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints a Mulliken_Charge file that contains real-time mulliken projections. Related keyword calc_charge_step sets the writing times.
print_cube
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints some wavefunctions in a 3d volumetric file in cube file format
print_cube_diff_tddft
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints the difference of electronic density with respect to initial density in a 3D volumetric file with cube format for each simulation step in the real-time dynamics
print_cube_rho_tddft
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints electronic density in a 3D volumetric file with cube format for each simulation step in the real-time dynamics
print_dens_traj
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints the electronic density along the projectile trajectory for several impact parameters using real wave function
print_dens_traj_points_set
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints the electronic density between pairs of points given in manual_dens_points_set file.
print_dens_traj_tddft
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints the electronic density along the projectile trajectory for several impact parameters in the real-time dynamics
print_density_matrix
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the density matrix in the DENSITY_MATRIX file
print_eri
Optional
Family: io
Type: yes/no
Default: no
Description:
Dumps the Electron Repulsion Integral on a file.
print_hartree
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the Hartree potential and exchange expectation value on eigenstates.
print_line_rho_diff_tddft
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints electronic density difference along a line, which parameters must be provided in manual_plot_rho_tddft file.
print_line_rho_tddft
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints electronic density along a line, which parameters must be provided in manual_plot_rho_tddft file.
print_multipole
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the electric multipole expansion for the electronic density and the nuclei.
print_p_matrix_MO_block_hdf5
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints the time-dependent density matrix in an HDF5 file called 'rt_tddft.h5'
print_pdos
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the Mulliken weight of each eigenvector on a given atom or a given series of atoms.
print_restart
Optional
Family: io
Type: yes/no
Default: yes
Description:
Prints a small RESTART file at each SCF cycle. There are two kinds of RESTART files: the small RESTART and the big RESTART. The former contains only the information about the occupied wavefunctions. This is a very small file and the writing should not hit too much on performance.
print_rho_grid
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the electronic density discretized on the DFT grid into a file 'rho_grid.dat'. The density is calculated from the DENSITY_MATRIX file or from a Gaussian file using 'read_fchk'.
print_sigma
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the value of the GW self-energy on the sampling frequencies in files.
print_spatial_extension
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the wavefunction extension calculated as <r2> - <r>2
print_tddft_matrices
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Prints some matrices of the real-time dynamics into the file check_matrix.dat.
print_tddft_restart
Optional
Family: io_rt_tddft
Type: yes/no
Default: yes
Description:
Prints a RESTART_TDDFT file which contains wavefunction coefficients for the last time moment of a simulation.
print_transition_density
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints the difference of transition density \sum_{ia} C_{ia}^n \phi_i(r) \phi_a(r) of each optical excitation n in cube files.
print_w
Optional
Family: io
Type: yes/no
Default: no
Description:
Dumps the spectral function of the screened Coulomb W. This is necessary for a subsequent BSE run when no auxiliary basis is used. When an auxiliary basis is used, MOLGW quickly recalculates the static polarizability with the sum-over-states formula at the BSE stage.
print_wfn
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints some wavefunctions along some selected lines.
print_wfn_files
Optional
Family: io
Type: yes/no
Default: no
Description:
Prints WFN files which can be used as input for post processing. WFN files contain the information about the electronic density and several packages use them to gather chemical information (see programs like: AIMPAC, AIMALL, among others). Setting this variable to yes will produce WFN files for ground-state calculations as well as for GW-corrected densities. Note: currently, only cartesian basis are supported.
print_yaml
Optional
Family: io
Type: yes/no
Default: yes
Description:
Creates an output file in YAML format. Easier to read for python post-processing.
projectile_charge_scaling
Optional
Family: rt_tddft
Type: real
Default: 1.0
Description:
Rescaling of the projectile charge
prop_type
Optional
Family: rt_tddft
Type: characters
Default: CN
Description:
Sets the type of propagation algorithm in the real-time dynamics. 'CN' stands for Crank-Nickolson. 'MAG2' stands for Magnus 2nd order.
pt3_a_diagrams
Optional
Family: post
Type: characters
Default: yes
Description:
Switch whether to calculate the A diagrams family in PT3. A diagrams are the self-consistent diagrams (PT2 inclusions in the Green's function). Valid choices include: 'yes', 'no', or 'only'.
pt_density_matrix
Optional
Family: post
Type: characters
Default: no
Description:
Triggers the calculation of a correlated density matrix within MBPT. Valid choices include: 'no', 'PT2', 'ONE-RING', or 'GW'.
r_disc
Optional
Family: rt_tddft
Type: real
Default: 200.0
Description:
Radius of the disc for density calculations (option calc_dens_disc) for the real-time dynamics.
rcut_mbpt
experimental
Optional
Family: post
Type: real
Default: 1.0
Description:
EXPERIMENTAL
read_fchk
Optional
Family: io
Type: characters
Default: no
Description:
Triggers the reading of an external Gaussian formatted checkpoint file (named gaussian.fchk) that contains density matrices. Basis sets have to be precisely the same in MOLGW and in Gaussian, which requires a manual input of the basis set in both codes. Options are 'no' (no reading), 'SCF' (for self-consistent field), 'CC' (for coupled-cluster), or 'MP2' (for MP2). Today, only works for Cartesian Gaussian and for spin restricted calculations.
read_restart
Optional
Family: io
Type: yes/no
Default: no
Description:
Read the RESTART file and restart from it.
read_tddft_restart
Optional
Family: io_rt_tddft
Type: yes/no
Default: no
Description:
Ignore the RESTART_TDDFT file.
scalapack_block_min
Optional
Family: hardware
Type: integer
Default: 100000
Description:
Sets the minimum block size to distribute a non-distributed matrix with SCALAPACK. If scalapack_block_min=400, then a 900x900 matrix will be distributed on a 2x2 processor grid. If scalapack_block_min=500, then a 900x900 matrix will no be distributed.
scf
Mandatory
Family: general
Type: characters
Default: None
Description:
Contains the self-consistent scheme name. Try LDA, PBE, HSE06, or HF for instance
scf_diago_flavor
Optional
Family: scf
Type: characters
Default:
Description:
Selects the LAPACK/ScaLAPACK diagonalization routines in the SCF cycles. Available choices are ' ', 'R', 'D', and 'X'.
scissor
Optional
Family: post
Type: real
Default: 0.0
Description:
Sets a rigid energy shift of the unoccupied states, so to mimick a GW calculation without actually doing it.
selfenergy_state_max
Optional
Family: post
Type: integer
Default: 100000
Description:
Sets the final states for the range of the self-energy evaluation
selfenergy_state_min
Optional
Family: post
Type: integer
Default: 1
Description:
Sets the starting states for the range of the self-energy evaluation
selfenergy_state_range
Optional
Family: post
Type: integer
Default: 100000
Description:
Sets the range of states around the HOMO level for the self-energy evaluation. For instance, selfenergy_state_range=0 will trigger the calculation of the HOMO only. selfenergy_state_range=1 will trigger the evaluation of the HOMO-1, HOMO, HOMO+1. etc.
small_basis
experimental
Optional
Family: post
Type: characters
Default: None
Description:
Calls for a smaller basis set used to represent the virtual orbital space with fewer functions. Only meaningful for GW.
step_sigma
Optional
Family: post
Type: real
Default: 0.01
Description:
Sets the spacing between frequencies in the final GW self-energy output.
step_sigma_calc
Optional
Family: post
Type: real
Default: 0.03
Description:
Sets the spacing between the frequencies where the GW self-energy is actually calculated.
stopping
Optional
Family: post
Type: characters
Default: no
Description:
Triggers the calculation of the stopping power within linear-response theory. Only effective when postscf=''td'' or ''bse''. Available values are ''no'', ''spherical'', ''3d''.
stopping_dq
Optional
Family: postscf
Type: real
Default: 0.02
Description:
q-vector increment in the reciprocal space summation for stopping power calculations.
stopping_nq
Optional
Family: postscf
Type: integer
Default: 500
Description:
Number of q-vectors in the reciprocal space summation for stopping power calculations.
tda
Optional
Family: post
Type: yes/no
Default: no
Description:
Triggers the use of Tamm-Dancoff approximation in TD-DFT or BSE.
tddft_charge
Optional
Family: rt_tddft
Type: real
Default: -999.0
Description:
Overall charge in the system fo the TDDFT calculation. Default value means it is equal to 'charge' in the DFT part. But if specified, it can differ from 'charge'.
tddft_energy_shift
Optional
Family: rt_tddft
Type: real
Default: 0.0
Description:
Shifts the TDDFT eigenvalues in when tddft_wfn_t0='STATIONARY' to tune the occupation of the projectile. A positive value would depopulate the projectile (=creates a positive ion).
tddft_frozencore
Optional
Family: rt_tddft
Type: yes/no
Default: no
Description:
Do not "propagate" states mentioned in the manual_tddft_frozencore file in the real-time dynamics.
tddft_grid_quality
Optional
Family: post
Type: characters
Default: high
Description:
Sets the number of grid points use to evaluate the exchange-correlation integrals in real space for the TDDFT kernel. Possible values are 'low', 'medium', 'high', 'very high', 'insane'. It could be abbreviated in 'l', 'm', 'h', 'vh', 'i'. 'high' is usually fine. 'insane' is only meant for debugging since it is overdoing a lot.
tddft_magnetization
Optional
Family: rt_tddft
Type: real
Default: 0.0
Description:
Sets the number of unpaired electrons for real-time TDDFT calculations. In other words, this is the difference between the spin up and spin down occupation. For instance, a spin-doublet calculation is obtained with tddft_magnetization=1.0. Only meaningful when nspin=2.
tddft_wfn_t0
Optional
Family: rt_tddft
Type: characters
Default: SCF
Description:
Specifies the method to obtain the initial wavefunctions. Possible values are 'SCF' or 'STATIONARY'.
temperature
Optional
Family: system
Type: real
Default: 0.0
Description:
Sets the electronic temperature in the Fermi-Dirac functions. Helps the convergence for some systems. The value is input in Hartree atomic units.
time_sim
Optional
Family: rt_tddft
Type: real
Default: 10.0
Description:
Duration of a real-time dynamics in atomic units.
time_step
Optional
Family: rt_tddft
Type: real
Default: 1.0
Description:
Time step for real-time dynamics in atomic units.
toldav
Optional
Family: post
Type: real
Default: 0.0001
Description:
Sets the tolerance criterium for the maximum norm of the residual in the Davidson diagonalization of TD-DFT, BSE, and full CI.
tolforce
Optional
Family: general
Type: real
Default: 1e-05
Description:
Sets the target threshold for the maximum force component after nuclei relaxation.
tolscf
Optional
Family: scf
Type: real
Default: 1e-07
Description:
Sets the residual norm target for the density matrix for the SCF cycles.
tolscf_tddft
Optional
Family: rt_tddft
Type: real
Default: 0.0001
Description:
Sets the residual norm target for the density matrix for the SCF cycles.
triplet
Optional
Family: post
Type: yes/no
Default: no
Description:
Triggers the calculation of the triplet final state in TD-DFT or BSE.
use_correlated_density_matrix
Optional
Family: post
Type: yes/no
Default: no
Description:
Chooses to use another density matrix for the Fock hamiltonian to be employed in self-energy calculations. Used in conjonction with 'pt_density_matrix' or with 'read_fchk' or read an existing DENSITY_MATRIX file.
vel_projectile
Optional
Family: rt_tddft
Type: vector_1d_3
Default: (0.0, 0.0, 1.0)
Description:
Projectile initial velocity. Used for real-time tddft and for linear-response stopping power calculations
virtual_fno
Optional
Family: post
Type: yes/no
Default: no
Description:
Activates the Frozen Natural Orbitals technique to span the virtual orbitals subspace with fewer orbitals. The dimension of the space is set up with the input keyword nvirtualg or nvirtualw. Actually the virtual orbital space is determined by the minimum MIN(nvirtualg,nvirtualw).
w_screening
Optional
Family: post
Type: characters
Default: rpa
Description:
Selects the approximation of the screening W in GW and beyond. Standard GW needs 'rpa'
write_step
Optional
Family: io_rt_tddft
Type: real
Default: 1
Description:
Determines the time step for data recording in the real-time dynamics
xyz_file
Optional
Family: system
Type: characters
Default: None
Description:
Specifies the location of the xyz file that contains the atomic positions. It can be used as an alternate route to set atomic coordinate.
Generated by input_variables.py on 16 May 2024