gaussian_cphf Module

Solves the Coupled Perturbed Hartree-Fock Equations HF case, Gaussian basis max_iter and convergence criterion from SCF parameters 2017,2018 @ CFEL



Subroutines

public subroutine gaussian_cphf_iteration(p, a, b, f, du, orb_grad, e_grad, o_grad_out, cis_state)

this subroutine performs a coupled perturbed hartree fock calculation see details in Gerrat & Mills, JCP 49 1719

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(atom_set), intent(in) :: a(:)
type(basis), intent(in) :: b
type(wf_data), intent(in) :: f
real(kind=long), intent(out), dimension(size(f%lc, 2), size(f%lc, 2), size(b%atm, 2)*3) :: du
real(kind=long), intent(out), dimension(size(f%lc, 2), size(b%atm, 2)*3) :: orb_grad
real(kind=long), intent(out), optional, dimension(size(b%atm, 2)*3) :: e_grad
real(kind=long), intent(out), optional, dimension(size(f%lc, 2), size(f%lc, 2), size(b%atm, 2)*3) :: o_grad_out
integer, intent(in), optional :: cis_state