QuantumPackage/src/utils_cc/energy.irp.f

subroutine det_energy(det,energy)

  implicit none

  integer(bit_kind), intent(in) :: det

  double precision, intent(out) :: energy
  double precision, external :: diag_H_mat_elem

  energy = diag_H_mat_elem(det,N_int) + nuclear_repulsion

end
utils cc 2023-03-13 09:38:35 +01:00			`subroutine det_energy(det,energy)`

			`implicit none`

			`integer(bit_kind), intent(in) :: det`

			`double precision, intent(out) :: energy`
cholesky in big_array 2023-05-17 16:55:29 +02:00			`double precision, external :: diag_H_mat_elem`
utils cc 2023-03-13 09:38:35 +01:00
cholesky in big_array 2023-05-17 16:55:29 +02:00			`energy = diag_H_mat_elem(det,N_int) + nuclear_repulsion`
utils cc 2023-03-13 09:38:35 +01:00
			`end`