LCPQ/quantum_package
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Now compiles with gfortran

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This commit is contained in:
Anthony Scemama 2016-11-02 23:55:19 +01:00
parent a3e2292b8e
commit e17e530ce1
2 changed files with 11 additions and 11 deletions
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4
plugins/MRPT_Utils/excitations_cas.irp.f
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@ -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

18
plugins/MRPT_Utils/second_order_new.irp.f
View File

@ -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