navicatGA.quantum_wrappers_xyz

Attributes

h_positions
logger

Functions

geom2ehl(geom[, lot, charge, mult])
geom2ehomo(geom[, lot, charge, mult])
geom2elumo(geom[, lot, charge, mult])
geom2gap(geom[, lot, charge, mult])
geom2opt(geom[, lot, charge, mult])
geom2pyscf(geom[, lot, charge, mult])
gl2ehl(chromosome[, lot, charge, mult])
gl2ehomo(chromosome[, lot, charge, mult])
gl2elumo(chromosome[, lot, charge, mult])
gl2gap(chromosome[, lot, charge, mult])
gl2opt(chromosome[, lot, charge, mult])
opt(pyscfmol, mf)
pyscf2geom(pyscfmol, geom)

Module Contents

navicatGA.quantum_wrappers_xyz.geom2ehl(geom, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.geom2ehomo(geom, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.geom2elumo(geom, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.geom2gap(geom, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.geom2opt(geom, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.geom2pyscf(geom, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.gl2ehl(chromosome, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.gl2ehomo(chromosome, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.gl2elumo(chromosome, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.gl2gap(chromosome, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.gl2opt(chromosome, lot=0, charge=0, mult=0)

navicatGA.quantum_wrappers_xyz.opt(pyscfmol, mf)

navicatGA.quantum_wrappers_xyz.pyscf2geom(pyscfmol, geom)

navicatGA.quantum_wrappers_xyz.h_positions = '19-20'

navicatGA.quantum_wrappers_xyz.logger