From fb99b890b1667cfa72c00945ddedaeec73fcccfb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 30 Oct 2018 17:35:37 +0100 Subject: [PATCH] Cleaning --- src/FCI/FCI.irp.f | 11 ----------- 1 file changed, 11 deletions(-) diff --git a/src/FCI/FCI.irp.f b/src/FCI/FCI.irp.f index 1a08adfe..6b12112e 100644 --- a/src/FCI/FCI.irp.f +++ b/src/FCI/FCI.irp.f @@ -2,7 +2,6 @@ program fci_zmq implicit none integer :: i,j,k double precision, allocatable :: pt2(:), variance(:), norm(:) - integer :: degree integer :: n_det_before, to_select double precision :: threshold_davidson_in @@ -11,7 +10,6 @@ program fci_zmq double precision :: hf_energy_ref logical :: has double precision :: relative_error - integer :: N_states_p relative_error=PT2_relative_error @@ -41,12 +39,10 @@ program fci_zmq soft_touch N_det psi_det psi_coef call diagonalize_CI call save_wavefunction - N_states_p = min(N_det,N_states) endif n_det_before = 0 - character*(8) :: pt2_string double precision :: correlation_energy_ratio double precision :: threshold_selectors_save, threshold_generators_save threshold_selectors_save = threshold_selectors @@ -54,11 +50,6 @@ program fci_zmq double precision :: error(N_states) correlation_energy_ratio = 0.d0 - if (do_pt2) then - pt2_string = ' ' - else - pt2_string = '(approx)' - endif if (.True.) then ! Avoid pre-calculation of CI_energy do while ( & @@ -87,8 +78,6 @@ program fci_zmq (CI_energy(1) + pt2(1) - hf_energy_ref) correlation_energy_ratio = min(1.d0,correlation_energy_ratio) - N_states_p = min(N_det,N_states) - call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2) call write_double(6,correlation_energy_ratio, 'Correlation ratio') call print_summary(CI_energy(1:N_states),pt2,error,variance,norm)