diff --git a/devel/dmc_dress/dmc_dress.irp.f b/devel/dmc_dress/dmc_dress.irp.f index 72a78b4..758f0da 100644 --- a/devel/dmc_dress/dmc_dress.irp.f +++ b/devel/dmc_dress/dmc_dress.irp.f @@ -7,9 +7,9 @@ program dmc_dress END_DOC read_wf = .True. touch read_wf - call pre +! call pre call routine - call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) + call save_wavefunction_general(N_det,N_states,psi_det,size(psi_coef,1),psi_coef) end subroutine pre @@ -31,6 +31,6 @@ subroutine routine implicit none psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1) print*,'N_det = ',N_det - print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion + print *, 'E = ', ci_energy_dressed(1) SOFT_TOUCH psi_coef end