quantum_package/plugins/CIS/cis.irp.f

program cis
  implicit none
  read_wf = .False.
  SOFT_TOUCH read_wf
  call run
end

subroutine run
  implicit none
  integer :: i

  call H_apply_cis
  print *,  'N_det = ', N_det
  do i = 1,N_states
   print *,  'energy  = ',CI_energy(i) 
   print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
  enddo
  psi_coef = ci_eigenvectors
  SOFT_TOUCH psi_coef
  call save_wavefunction

end
Hartree-Fock works well 2014-06-25 14:58:58 +02:00			`program cis`
CIS doesn't read wf 2017-12-06 19:22:52 +01:00			`implicit none`
			`read_wf = .False.`
			`SOFT_TOUCH read_wf`
			`call run`
			`end`

			`subroutine run`
Hartree-Fock works well 2014-06-25 14:58:58 +02:00			`implicit none`
			`integer :: i`

			`call H_apply_cis`
			`print *, 'N_det = ', N_det`
			`do i = 1,N_states`
			`print *, 'energy = ',CI_energy(i)`
			`print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy`
			`enddo`
			`psi_coef = ci_eigenvectors`
			`SOFT_TOUCH psi_coef`
			`call save_wavefunction`

			`end`