From e17e530ce132ad2a84ca58a6839f366b317f0bfd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 2 Nov 2016 23:55:19 +0100 Subject: [PATCH] Now compiles with gfortran --- plugins/MRPT_Utils/excitations_cas.irp.f | 4 ++-- plugins/MRPT_Utils/second_order_new.irp.f | 18 +++++++++--------- 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/plugins/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f index fb5cc953..10cfe7c0 100644 --- a/plugins/MRPT_Utils/excitations_cas.irp.f +++ b/plugins/MRPT_Utils/excitations_cas.irp.f @@ -64,7 +64,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & accu_elec += popcnt(det_tmp_bis(j)) enddo if(accu_elec == 1)then - phase = phase * -1.d0 + phase = -phase endif enddo do j = 1, N_states_in @@ -102,7 +102,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & accu_elec += popcnt(det_tmp_bis(j)) enddo if(accu_elec == 1)then - phase = phase * -1.d0 + phase = -phase endif enddo do j = 1, N_states_in diff --git a/plugins/MRPT_Utils/second_order_new.irp.f b/plugins/MRPT_Utils/second_order_new.irp.f index 46de6601..ba3b421b 100644 --- a/plugins/MRPT_Utils/second_order_new.irp.f +++ b/plugins/MRPT_Utils/second_order_new.irp.f @@ -198,8 +198,8 @@ subroutine give_1h2p_new(matrix_1h2p) if(ispin == kspin .and. vorb.le.rorb)then cycle_same_spin_first_order = .True. endif -! if(ispin .ne. kspin .and. cycle_same_spin_first_order == .False. )then ! condition not to double count - if(cycle_same_spin_first_order == .False. )then ! condition not to double count +! if(ispin .ne. kspin .and. cycle_same_spin_first_order .eqv. .False. )then ! condition not to double count + if(cycle_same_spin_first_order .eqv. .False. )then ! condition not to double count ! FIRST ORDER CONTRIBUTION @@ -235,7 +235,7 @@ subroutine give_1h2p_new(matrix_1h2p) if(ispin == jspin .and. vorb.le.rorb)then cycle_same_spin_second_order = .True. endif - if(cycle_same_spin_second_order == .False.)then + if(cycle_same_spin_second_order .eqv. .False.)then do corb = 1, n_act_orb if(perturb_dets_phase(corb,jspin,ispin) .le. -10.d0)cycle do inint = 1, N_int @@ -292,7 +292,7 @@ subroutine give_1h2p_new(matrix_1h2p) if(ispin == 2 .and. vorb.le.rorb)then cycle_same_spin_second_order = .True. endif - if(cycle_same_spin_second_order == .False.)then ! condition not to double count + if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count if(perturb_dets_phase(borb,2,ispin) .le. -10.d0)cycle do inint = 1, N_int det_tmp(inint,1) = perturb_dets(inint,1,borb,2,ispin) @@ -326,7 +326,7 @@ subroutine give_1h2p_new(matrix_1h2p) if(ispin == 1 .and. vorb.le.rorb)then cycle_same_spin_second_order = .True. endif - if(cycle_same_spin_second_order == .False.)then ! condition not to double count + if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count if(perturb_dets_phase(aorb,1,ispin) .le. -10.d0)cycle do inint = 1, N_int det_tmp(inint,1) = perturb_dets(inint,1,aorb,1,ispin) @@ -365,7 +365,7 @@ subroutine give_1h2p_new(matrix_1h2p) if(ispin == 2 .and. vorb.le.rorb)then cycle_same_spin_second_order = .True. endif - if(cycle_same_spin_second_order == .False.)then ! condition not to double count + if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count if(perturb_dets_phase(aorb,2,ispin) .le. -10.d0)cycle do inint = 1, N_int det_tmp(inint,1) = perturb_dets(inint,1,aorb,2,ispin) @@ -400,7 +400,7 @@ subroutine give_1h2p_new(matrix_1h2p) if(ispin == 1 .and. vorb.le.rorb)then cycle_same_spin_second_order = .True. endif - if(cycle_same_spin_second_order == .False.)then ! condition not to double count + if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count if(perturb_dets_phase(aorb,1,ispin) .le. -10.d0)cycle do inint = 1, N_int det_tmp(inint,1) = perturb_dets(inint,1,aorb,1,ispin) @@ -648,7 +648,7 @@ subroutine give_2h1p_new(matrix_2h1p) if(ispin == kspin .and. iorb.le.jorb)then cycle_same_spin_first_order = .True. endif - if(ispin .ne. kspin .or. cycle_same_spin_first_order == .False. )then! condition not to double count + if(ispin .ne. kspin .or. cycle_same_spin_first_order .eqv. .False. )then! condition not to double count ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{aorb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Idet > do inint = 1, N_int @@ -680,7 +680,7 @@ subroutine give_2h1p_new(matrix_2h1p) if(ispin == jspin .and. iorb.le.jorb)then cycle_same_spin_second_order = .True. endif - if(ispin .ne. jspin .or. cycle_same_spin_second_order == .False. )then! condition not to double count + if(ispin .ne. jspin .or. cycle_same_spin_second_order .eqv. .False. )then! condition not to double count do corb = 1, n_act_orb if(perturb_dets_phase(corb,jspin,ispin) .le. -10.d0)cycle do inint = 1, N_int