h2_pyscf_pybind Namespace Reference

Variables
	mol
	myhf = dft.RKS(mol)
	atom_grid
	radi_method
	becke_scheme
	prune
	nao = mol.nao_nr()
	cmat_mo = myhf.mo_coeff
	cmat_mo_occ = myhf.mo_occ
	smat = myhf.get_ovlp()
	dmat_mo = np.zeros((nao,nao))
	dm = myhf.make_rdm1()
	hcore_ao = myhf.get_hcore()
	htemp = np.matmul(cmat_mo.transpose(),hcore_ao)
	hcore_mo = np.matmul(htemp,cmat_mo)
float	core_en = 2.0
	jmat_ao = myhf.get_j()
	jtemp = np.matmul(cmat_mo.transpose(),jmat_ao)
	jmat_mo = np.matmul(jtemp,cmat_mo)
float	coulomb_en = 2.0
	coords = myhf.grids.coords
	weights = myhf.grids.weights
	ao_value = numint.eval_ao(mol, coords, deriv=1)
	f = h5py.File("dataset.h5",'w')
	rho0 = f["/Grids"][0,:]
	rho = numint.eval_rho(mol, ao_value, dmat_mo, xctype='GGA')

Variable Documentation

h2_pyscf_pybind.ao_value = numint.eval_ao(mol, coords, deriv=1)

h2_pyscf_pybind.atom_grid

h2_pyscf_pybind.becke_scheme

h2_pyscf_pybind.cmat_mo = myhf.mo_coeff

h2_pyscf_pybind.cmat_mo_occ = myhf.mo_occ

h2_pyscf_pybind.coords = myhf.grids.coords

float h2_pyscf_pybind.core_en = 2.0

float h2_pyscf_pybind.coulomb_en = 2.0

h2_pyscf_pybind.dm = myhf.make_rdm1()

h2_pyscf_pybind.dmat_mo = np.zeros((nao,nao))

h2_pyscf_pybind.f = h5py.File("dataset.h5",'w')

h2_pyscf_pybind.hcore_ao = myhf.get_hcore()

h2_pyscf_pybind.hcore_mo = np.matmul(htemp,cmat_mo)

h2_pyscf_pybind.htemp = np.matmul(cmat_mo.transpose(),hcore_ao)

h2_pyscf_pybind.jmat_ao = myhf.get_j()

h2_pyscf_pybind.jmat_mo = np.matmul(jtemp,cmat_mo)

h2_pyscf_pybind.jtemp = np.matmul(cmat_mo.transpose(),jmat_ao)

h2_pyscf_pybind.mol

Initial value:

= pyscf.M(
    atom = 'H 0 0 0; H 0 0 0.75',  # in Angstrom
    basis = 'sto3g',
    symmetry = True,
)

h2_pyscf_pybind.myhf = dft.RKS(mol)

h2_pyscf_pybind.nao = mol.nao_nr()

h2_pyscf_pybind.prune

h2_pyscf_pybind.radi_method

h2_pyscf_pybind.rho = numint.eval_rho(mol, ao_value, dmat_mo, xctype='GGA')

h2_pyscf_pybind.rho0 = f["/Grids"][0,:]

h2_pyscf_pybind.smat = myhf.get_ovlp()

h2_pyscf_pybind.weights = myhf.grids.weights