oqp.library.single_point

OQP single point class

Attributes

`dftd_installed`
`MP2_VARIANT_SCALES`

Exceptions

`SCFnotConverged`
`TDnotConverged`
`ZVnotConverged`

Classes

`Calculator`
`LastStep`
`SinglePoint`
`Gradient`
`Hessian`
`BasisOverlap`
`NACME`
`NAC`

Functions

`dftd4_native_disp`(atoms, coordinates, functional, do_grad)
`grad_wrapper`(key_dict)
`nacme_wrapper`(key_dict)

Module Contents

dftd_installed = 'dftd4 (native)'

dftd4_native_disp(atoms, coordinates, functional, do_grad)

DFT-D4 energy (Eh) and gradient (Eh/Bohr) via liboqp's native dftd4.

atoms: atomic numbers; coordinates: (natom, 3) in Bohr; functional: e.g. 'pbe0'.

MP2_VARIANT_SCALES

class Calculator(mol)

OQP calculator base class

mol

save_mol

export

export_title

exception

mpi_manager

class LastStep(mol, param=None)

Bases: Calculator

OQP last step single point calculation class

functional

do_d4

res = None

natom = 0

get_dispersion(mol, grad_list)

set_param(param)

compute(mol, grad_list=None)

final_energy(d4_energy)

final_grad(d4_grad, grad_list)

class SinglePoint(mol)

Bases: Calculator

OQP single point calculation class

mol

method

runtype

functional

basis

library

scf_type

scf_maxit

forced_attempt

alternative_scf

converger_type

stability

scf_mult

init_scf

init_it

init_basis

init_library

init_conv

conv

save_molden

td

nstate

energy_func

pack_molden_name(cal_type, scf_type, functional)

Add information to molden file name

static molden_unique_name(base_filename)

Check if the base file exists

ixcore_shift()

energy(do_init_scf=True, restore_scf_converger=True)

correlation(ref_energy)

swapmo()

reference(do_init_scf=True)

excitation(ref_energy)

scf()

tddft()

class Gradient(mol)

Bases: Calculator

OQP gradient calculation class

mol

method

td

grads

natom

nstate

td_prop

zvec_func

grad_func

gradient()

scf_grad()

tddft_grad()

class Hessian(mol)

Bases: Calculator

OQP frequence calculation class

mol

hess_type

state

read

restart

temperature

clean

native_hess_func

hessian(analysis=True)

Compute/read the Hessian, optionally skipping vibrational analysis.

Native TS and IRC drivers need only the Cartesian matrix.  Passing
``analysis=False`` avoids normal modes, IR/Raman property displacements,
thermochemistry, and cache output while leaving the standalone Hessian
workflow unchanged.

analytical_hess()

analytical_ground_state_hess()

Run the native OpenQP HF/DFT analytic Hessian kernel and return its stored matrix.

analytical_tddft_hess()

abstractmethod analytical_sf_hess()

analytical_mrsf_hess()

numerical_hess()

grad_wrapper(key_dict)

class BasisOverlap(mol)

Bases: Calculator

OQP basis overlap calculation class

mol

natom

nstate

back_door

align_type

overlap_func

overlap()

dftb_overlap()

Cross-geometry MO overlap + MO alignment for method=dftb.

Mirrors overlap_func + align_mo: computes the column-normalized MO
overlap tag from the SK cross overlap, sign-fixes (and optionally
reorders) the current MOs blockwise against the previous step, and
recomputes the overlap with the aligned MOs.

load_previous_data()

align_mo()

static find_vec_order(overlap_matrix)

class NACME(mol)

Bases: BasisOverlap

Class to calculate Non-Adiabatic Coupling (NAC) matrix elements

mol

dt

nac_dim

align_x()

dftb_states_overlap()

DFTB state overlap from the ALIGNED MO/X tags (native tag layout).

nacme()

Calculates the non-adiabatic coupling (NAC) matrix elements
between the two geometries.

Currently, adapted only for MRSF-TDDFT approach

class NAC(mol)

Bases: Calculator

Class to calculate Non-Adiabatic Coupling (NAC) vector

mol

nac_type

natom

nstate

restart

clean

nac_states

bp

nac_func

nac()

static compute_bp(h, g1, g2)

analytical_nac()

numerical_nac()

nacme_wrapper(key_dict)

exception SCFnotConverged

Bases: Exception

Common base class for all non-exit exceptions.

exception TDnotConverged

Bases: Exception

Common base class for all non-exit exceptions.

exception ZVnotConverged

Bases: Exception

Common base class for all non-exit exceptions.