Solves the Coupled Perturbed Hartree-Fock Equations HF case, Gaussian basis max_iter and convergence criterion from SCF parameters 2017,2018 @ CFEL
this subroutine performs a coupled perturbed hartree fock calculation see details in Gerrat & Mills, JCP 49 1719
| Type | Intent | Optional | 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 |