oqp.molecule.oqpdata

Wrapper for OQP data

Attributes

`OQP_CONFIG_SCHEMA`
`TA_DIMENSIONS_LENGTH`

Classes

OQPData

Functions

`sarray`(strng)
`farray`(strng)
`iarray`(strng)
`barray`(strng)
`parray`(strng)
`string`(strng)
`optional_string`(strng)
`ispher_mode`(strng)
`path`(strng)
`compute_alpha_beta_electrons`(n_e, mult)
`read_system`(system)

Module Contents

sarray(strng)

Convert array of parameters to list of strngs

farray(strng)

Convert array of parameters to list of floats

iarray(strng)

Convert array of parameters to list of integers

barray(strng)

Convert comma-separated boolean parameters to a list of booleans.

parray(strng)

Convert array of parameters to list of integer pairs

string(strng)

Handle string parameters

optional_string(strng)

Preserve a non-empty string, but represent an omitted option as None.

ispher_mode(strng)

Normalize the ispher keyword to one of three modes:
'auto'  - per-shell AO convention from the basis-set metadata
          (Pople 6-31G* stays Cartesian 6d, cc-pVDZ/def2 use 5d/7f);
'true'  - force pure spherical for every l>=2 shell regardless of how
          the basis was published (GAMESS ISPHER=1 semantics);
'false' - force Cartesian for every shell.
Booleans (from saved/dict configs) map to 'true'/'false'.

path(strng)

Convert string to Path

OQP_CONFIG_SCHEMA

TA_DIMENSIONS_LENGTH = 12

class OQPData(silent=0)

Wrapper for OQP data class

property typemap

Access type map

silent = 0

mol2 = []

set_mol_charge(charge)

Set charge of a molecule

set_mol_multiplicity(multiplicity)

Set multiplicity of the molecule

set_scf_type(scftype)

Set SCF type

set_scf_maxit(maxit)

Set maximum number of SCF iterations

set_scf_maxdiis(maxdiis)

Set maximum number of DIIS Equations

set_scf_diis_reset_mod(diis_reset_mod)

Set reset DIIS Equations for every diis_reset_mod

set_scf_diis_reset_conv(diis_reset_conv)

Set reset DIIS Equations for every diis_reset_mod

set_scf_diis_type(diistype)

Set DIIS method

set_scf_cdiis_switch(cdiis_switch)

DIIS error below which the DIIS cascade switches to C-DIIS

set_scf_vdiis_vshift_switch(vdiis_vshift_switch)

DIIS error below which the level shift is turned off (vDIIS)

set_scf_vshift(vshift)

Set Vshift size for better SCF convergency

set_scf_mom(mom)

Set MOM for better SCF convergency

set_scf_mom_switch(mom_switch)

Set MOM turn on criteria of DIIS error

set_scf_pfon(pfon)

pfon

set_scf_pfon_start_temp(pfon_start_temp)

pfon_start_temp

set_scf_pfon_cooling_rate(pfon_cooling_rate)

pfon_cooling_rate

set_scf_pfon_nsmear(pfon_nsmear)

pfon_cooling_rate

set_scf_rstctmo(rstctmo)

restrict MO

set_scf_active_basis(active_basis)

Select basis set: 0 => info%basis
1 => info%alt_basis

set_scf_conv(conv)

Set SCF convergence threshold

set_scf_scal_rel(scal_rel)

Set SCF convergence threshold

set_scf_incremental(flag)

Set incremental Fock matrix build

set_scf_pscreen(flag)

Enable progressive (iteration-dependent) integral screening

set_scf_pscreen_k(k)

Progressive screening coupling: tau_iter = k * diis_error

set_scf_pscreen_cap(cap)

Progressive screening loosest cutoff (upper clamp on tau_iter)

set_scf_pscreen_tight(tight)

Progressive screening: pin to int2e_cutoff once diis_error < tight

set_scf_pscreen_xc_dcut(dcut)

Progressive XC: loose grid density cutoff during the SCF descent (0=off)

set_scf_pscreen_xc_aocut(aocut)

Progressive XC: loose grid AO-prune threshold during the SCF descent (0=off)

set_scf_pscreen_grid_rad(n)

Progressive XC: coarse radial grid points during the SCF descent (0=off)

set_scf_pscreen_grid_ang(n)

Progressive XC: coarse angular (Lebedev) grid points during the SCF descent (0=off)

set_scf_xc_c2f(v)

Coarse-to-fine XC grid during SCF descent (on/off/auto).

set_scf_xc_phi_cache(v)

Cache collocation Phi across SCF iterations (on/off/auto).

set_scf_xc_incdft(v)

Incremental DFT (experimental; on/off/auto).

set_scf_grad_cutoff(v)

Schwarz cutoff for the 2e-derivative gradient build (number or auto).

set_tdhf_resp_cutoff(v)

MRSF response 2e-integral cutoff (number or auto).

set_tdhf_fp32(v)

FP32 MRSF response digestion (on/off/auto).

set_tdhf_zv_warmstart(v)

MRSF z-vector warm-start across geometry steps (on/off/auto).

set_scf_converger_type(converger_type)

Set SCF solver for SCF convergence:
converger_type (int): SOSCF algorithm type
    0: DIIS
    1: BFGS/SOSCF
    2: TRAH

set_soscf_lvl_shift(soscf_lvl_shift)

SOSCF level-shift parameter.

set_scf_verbose(verbose)

Controls output verbosity

set_trah_stability(flag: bool)

Enable/disable Hessian/eigenspectrum stability analysis before TRAH.

set_trah_line_search(flag: bool)

Enable line search within TRAH micro-iterations.

set_subsystem_solver(trh_sub_solver) → None

Select the TRAH subsystem solver.
Valid values:
  0 : Davidson
  1 : Jacobi–Davidson
  2 : TCG

set_trah_n_random_trial_vectors(n: int)

Number of random trial vectors for initial subspace.

set_trah_start_trust_radius(r0: float)

Initial trust-region radius.

set_trah_jacobi_davidson_start(trh_jd_start: int)

Jacobi-Davidson start mode / option.

set_trah_n_micro(k: int)

Max micro-iterations per macro step.

set_trah_global_red_factor(f: float)

Global trust-radius reduction factor (0 < f < 1).

set_trah_local_red_factor(f: float)

Local trust-radius reduction factor (0 < f < 1).

set_trah_impl(trh_impl) → None

Select the TRAH implementation.
Valid values:
  auto   : native Fortran trust-region augmented-Hessian solver
  native : native Fortran trust-region augmented-Hessian solver
  otr    : external OpenTrustRegion library

set_sd_scf(sd_scf)

prevent running the first SD-SCF calculation

set_pcm_enabled(enabled)

Enable the PCM reaction-field contribution to the SCF (ddX backend)

set_pcm_epsilon(epsilon)

Set the PCM solvent dielectric constant

set_qmmm_flag(qmmm_flag)

Handle QM/MM calculation type

set_qmmm_forcefield(forcefield)

Handle QM/MM calculation forcefield

set_qmmm_rigidwater(rigidwater)

Handle QM/MM calculation rigidWater

set_qmmm_nonbondedmethod(nonbondedmethod)

Handle QM/MM calculation nonbondedMethod

set_qmmm_constraints(constraints)

Handle QM/MM calculation constraints

set_qmmm_nsteps(nsteps)

Handle QM/MM calculation constraints

set_qmmm_timestep(timestep)

Handle QM/MM calculation constraints

set_qmmm_istate(istate)

Handle QM/MM calculation istate

set_tdhf_type(td_type)

Handle td-dft calculation type

set_tdhf_nstate(nstate)

Set number of states in tdhf calculation

set_tdhf_target(target)

Set target states in tdhf gradient calculation

set_tdhf_maxit(maxit)

Set max number of iterations in Davidson's eigensolver

set_tdhf_maxit_zv(maxit_zv)

Set max number of iterations in Davidson's eigensolver

set_tdhf_conv(conv)

Set SCF convergence threshold

set_tdhf_zvconv(conv)

Set SCF convergence threshold

set_tdhf_multiplicity(multiplicity)

Set multiplicity in tdhf calculation

set_tdhf_nvdav(nvdav)

Set max number of trial vectors in Davidson's eigensolver

set_tdhf_tlf(tlf)

Set TLF in tdhf NAC calculation

set_tdhf_hfscale(hfscale)

Set HF exact exchange scalar in response calculation

set_tdhf_cam_alpha(cam_alpha)

Set short range HF exact exchange scalar in response calculation

set_tdhf_cam_beta(cam_beta)

Set long range HF exact exchange scalar in response calculation

set_tdhf_cam_mu(cam_mu)

Set range separation parameter mu in response calculation

set_tdhf_spc_coco(spc_coco)

Set CO-CO spin-pair coupling parameter (C=closed, O=open, V=virtual MOs) in MRSF calculation

set_tdhf_spc_ovov(spc_ovov)

Set OV-OV spin-pair coupling parameter (C=closed, O=open, V=virtual MOs) in MRSF calculation

set_tdhf_spc_coov(spc_coov)

Set CO-OV spin-pair coupling parameter (C=closed, O=open, V=virtual MOs) in MRSF calculation

set_tdhf_ixcore(ixcore)

set_tdhf_gmres_dim(gmres_dim)

Set the restart dimension of GMRES during z-vector:
50 (default)

set_tdhf_z_solver(z_solver)

Set z-vector solver type:
CG (Conjugate Gradient, default) - for symmetric positive-definite (A+B)
GMRES (Generalized Minimal Residual) - legacy explicit fallback
MINRES (Minimal Residual) - symmetric, robust when (A+B) is indefinite
AUTO - try CG, fall back to MINRES then GMRES if a solver fails

set_conf_threshold(conf_threshold)

Set configuration printout option

set_dft_functional(functional)

Set DFT functional

set_mp2_same_spin_scale(scale)

Set standalone MP2 same-spin scale.

set_mp2_opposite_spin_scale(scale)

Set standalone MP2 opposite-spin scale.

set_dftgrid_rad_type(radtype)

Set radial grid type in DFT

set_dftgrid_rad_npts(npts)

Set number of radial grid points in DFT

set_dftgrid_ang_npts(npts)

Set number of angular grid points in DFT

set_dftgrid_ao_threshold(do)

Set grid_ao_threshold

set_dftgrid_ao_pruned(do)

Set grid_ao_pruned

set_dftgrid_pruned_ao_sparsity_ratio(do)

Set grid_ao_sparsity_ratio

set_dftgrid_partfun(partfun)

Set partition function in Becke's fuzzy cell method

set_dftgrid_pruned(pruned)

Set pruned grid

set_dftgrid_hfscale(hfscale)

Set HF exact exchange scalar in DFT calculation

set_dftgrid_cam_flag(cam_flag)

Set CAM flag in DFT calculation

set_dftgrid_cam_alpha(cam_alpha)

Set short range HF exact exchange scalar in DFT calculation

set_dftgrid_cam_beta(cam_beta)

Set long range HF exact exchange scalar in DFT calculation

set_dftgrid_cam_mu(cam_mu)

Set range separation parameter mu in DFT calculation

set_system(system)

Set up atomic data

set_system2(system)

Set up the second set of atomic data

set_soc_2e(soc_2e)

parse_section(config, section)

apply_config(config)

Apply the data from the OQP config
The latter has to be read from the input file

get_basis()

Get basis set from a molecule

compute_alpha_beta_electrons(n_e, mult)

Compute number of alpha and beta electrons for a given total electron number and multiplicity
ne - total number of electrons
mult - multiplicity
returns (n_alpha, n_beta)

read_system(system)