xmolecule_part_occs_energies_gradients_nacs Subroutine

public subroutine xmolecule_part_occs_energies_gradients_nacs(xdata_cptr, occs, energies, gradients, nacs, l_e, l_gradient, l_occ) bind(c)

returns for particle configurations energies, occupation patterns, gradients and nacs in the presence of electric field based on Koopmann's theorem

Arguments

Type	Intent	Optional	Attributes		Name
type(c_ptr),	intent(inout)			::	xdata_cptr
integer(kind=c_int),	intent(inout)			::	occs(l_occ,l_e)
real(kind=c_double),	intent(inout)			::	energies(l_e)
real(kind=c_double),	intent(inout)			::	gradients(3*l_gradient,l_e)
real(kind=c_double),	intent(inout)			::	nacs(3*l_gradient,l_e,l_e)
integer(kind=c_int),	intent(inout)			::	l_e
integer(kind=c_int),	intent(inout)			::	l_gradient
integer(kind=c_int),	intent(inout)			::	l_occ