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Input variable list


Mandatory input variables

basis scf

Physical system setup input variables

charge length_unit magnetization natom nghost nspin temperature xyz_file

General input variables

auto_auxil_fsam auto_auxil_lmaxinc auxil_basis basis comment ecp_auxil_basis ecp_basis ecp_elements ecp_quality ecp_type eri3_genuine 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 grid_quality init_hamiltonian integral_quality kerker_k0 level_shifting_energy min_overlap mixing_scheme npulay_hist nscf partition_scheme scf_diago_flavor tolscf

Correlation and excited states post-treatment input variables

assume_scf_converged ci_greens_function ci_nstate ci_nstate_self ci_spin_multiplicity ci_type dft_core ecp_small_basis eta frozencore gwgamma_tddft ncoreg ncorew nexcitation nomega_chi_imag 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

IO input variables

basis_path force_energy_qp ignore_bigrestart print_bigrestart print_cube print_wfn_files 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_omega excit_time0 n_hist n_iter n_restart_tddft ncore_tddft pred_corr prop_type projectile_charge_scaling r_disc tddft_frozencore time_sim time_step vel_projectile

IO Real time TDDFT

calc_dens_disc calc_q_matrix calc_spectrum print_cube_diff_tddft print_cube_rho_tddft 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_tddft_restart read_tddft_restart write_step


Complete list of input variables


alpha_hybrid

Optional

Family: scf

Type: real

Default: 0.0

Description:

Only works for Range-Separated hybrid functionals scf='rsh' 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.


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.


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.


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_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)


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&gt. 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.


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.


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_omega

Optional

Family: rt_tddft

Type: real

Default: 0.2

Description:

The excitation pulse width in atomic units for the real-time dynamics.


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.


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.


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.


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.


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


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_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 stands for guess what. GWGAMMA (EXPERIMENTAL) stands for vertex corrections.


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: PC1

Description:

Sets the predictor-corrector scheme in the real-time dynamics.


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.


Optional

Family: io

Type: yes/no

Default: no

Description:

Prints some wavefunctions in a 3D volumetric file with cube format


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


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


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


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.


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


Optional

Family: io

Type: yes/no

Default: no

Description:

Prints the density matrix in the DENSITY_MATRIX file


Optional

Family: io

Type: yes/no

Default: no

Description:

Dumps the Electron Repulsion Integral on a file.


Optional

Family: io

Type: yes/no

Default: no

Description:

Prints the Hartree potential and exchange expectation value on eigenstates.


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.


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.


Optional

Family: io

Type: yes/no

Default: no

Description:

Prints the electric multipole expansion for the electronic density and the nuclei.


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.


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.


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'.


Optional

Family: io

Type: yes/no

Default: no

Description:

Prints the value of the GW self-energy on the sampling frequencies in files.


Optional

Family: io

Type: yes/no

Default: no

Description:

Prints the wavefunction extension calculated as <r2> - <r>2


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.


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.


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.


Optional

Family: io

Type: yes/no

Default: no

Description:

Prints some wavefunctions along some selected lines.


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.


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: MAG2

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''. Avaialble values are ''no'', ''spherical'', ''3d''.


tda

Optional

Family: post

Type: yes/no

Default: no

Description:

Triggers the use of Tamm-Dancoff approximation in TD-DFT or BSE.


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.


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.


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).


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 28 April 2021