make_soscf_step Subroutine

public subroutine make_soscf_step(h, lc, pairs, theta, gradient, inv_hessian)

Arguments

Type IntentOptional Attributes Name
real(kind=long), intent(in) :: h(:,:)

fock matrix or hamiltoninan
real(kind=long), intent(inout) :: lc(:,:)

mo coefficients
type(indep_mo_pair), intent(in) :: pairs(:)

pair structure
real(kind=long), intent(inout) :: theta(:)

rotation angles
real(kind=long), intent(inout) :: gradient(:)

gradients
real(kind=long), intent(inout) :: inv_hessian(:,:)

inv_hessian