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https://github.com/LCPQ/quantum_package
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Now compiles with gfortran
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@ -64,7 +64,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
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accu_elec += popcnt(det_tmp_bis(j))
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accu_elec += popcnt(det_tmp_bis(j))
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enddo
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enddo
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if(accu_elec == 1)then
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if(accu_elec == 1)then
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phase = phase * -1.d0
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phase = -phase
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endif
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endif
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enddo
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enddo
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do j = 1, N_states_in
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do j = 1, N_states_in
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@ -102,7 +102,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
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accu_elec += popcnt(det_tmp_bis(j))
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accu_elec += popcnt(det_tmp_bis(j))
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enddo
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enddo
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if(accu_elec == 1)then
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if(accu_elec == 1)then
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phase = phase * -1.d0
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phase = -phase
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endif
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endif
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enddo
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enddo
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do j = 1, N_states_in
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do j = 1, N_states_in
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@ -198,8 +198,8 @@ subroutine give_1h2p_new(matrix_1h2p)
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if(ispin == kspin .and. vorb.le.rorb)then
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if(ispin == kspin .and. vorb.le.rorb)then
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cycle_same_spin_first_order = .True.
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cycle_same_spin_first_order = .True.
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endif
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endif
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! if(ispin .ne. kspin .and. cycle_same_spin_first_order == .False. )then ! condition not to double count
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! if(ispin .ne. kspin .and. cycle_same_spin_first_order .eqv. .False. )then ! condition not to double count
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if(cycle_same_spin_first_order == .False. )then ! condition not to double count
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if(cycle_same_spin_first_order .eqv. .False. )then ! condition not to double count
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! FIRST ORDER CONTRIBUTION
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! FIRST ORDER CONTRIBUTION
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@ -235,7 +235,7 @@ subroutine give_1h2p_new(matrix_1h2p)
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if(ispin == jspin .and. vorb.le.rorb)then
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if(ispin == jspin .and. vorb.le.rorb)then
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cycle_same_spin_second_order = .True.
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cycle_same_spin_second_order = .True.
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endif
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endif
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if(cycle_same_spin_second_order == .False.)then
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if(cycle_same_spin_second_order .eqv. .False.)then
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do corb = 1, n_act_orb
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do corb = 1, n_act_orb
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if(perturb_dets_phase(corb,jspin,ispin) .le. -10.d0)cycle
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if(perturb_dets_phase(corb,jspin,ispin) .le. -10.d0)cycle
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do inint = 1, N_int
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do inint = 1, N_int
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@ -292,7 +292,7 @@ subroutine give_1h2p_new(matrix_1h2p)
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if(ispin == 2 .and. vorb.le.rorb)then
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if(ispin == 2 .and. vorb.le.rorb)then
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cycle_same_spin_second_order = .True.
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cycle_same_spin_second_order = .True.
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endif
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endif
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if(cycle_same_spin_second_order == .False.)then ! condition not to double count
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if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count
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if(perturb_dets_phase(borb,2,ispin) .le. -10.d0)cycle
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if(perturb_dets_phase(borb,2,ispin) .le. -10.d0)cycle
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do inint = 1, N_int
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,borb,2,ispin)
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det_tmp(inint,1) = perturb_dets(inint,1,borb,2,ispin)
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@ -326,7 +326,7 @@ subroutine give_1h2p_new(matrix_1h2p)
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if(ispin == 1 .and. vorb.le.rorb)then
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if(ispin == 1 .and. vorb.le.rorb)then
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cycle_same_spin_second_order = .True.
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cycle_same_spin_second_order = .True.
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endif
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endif
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if(cycle_same_spin_second_order == .False.)then ! condition not to double count
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if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count
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if(perturb_dets_phase(aorb,1,ispin) .le. -10.d0)cycle
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if(perturb_dets_phase(aorb,1,ispin) .le. -10.d0)cycle
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do inint = 1, N_int
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,1,ispin)
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,1,ispin)
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@ -365,7 +365,7 @@ subroutine give_1h2p_new(matrix_1h2p)
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if(ispin == 2 .and. vorb.le.rorb)then
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if(ispin == 2 .and. vorb.le.rorb)then
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cycle_same_spin_second_order = .True.
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cycle_same_spin_second_order = .True.
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endif
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endif
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if(cycle_same_spin_second_order == .False.)then ! condition not to double count
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if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count
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if(perturb_dets_phase(aorb,2,ispin) .le. -10.d0)cycle
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if(perturb_dets_phase(aorb,2,ispin) .le. -10.d0)cycle
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do inint = 1, N_int
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,2,ispin)
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,2,ispin)
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@ -400,7 +400,7 @@ subroutine give_1h2p_new(matrix_1h2p)
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if(ispin == 1 .and. vorb.le.rorb)then
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if(ispin == 1 .and. vorb.le.rorb)then
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cycle_same_spin_second_order = .True.
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cycle_same_spin_second_order = .True.
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endif
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endif
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if(cycle_same_spin_second_order == .False.)then ! condition not to double count
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if(cycle_same_spin_second_order .eqv. .False.)then ! condition not to double count
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if(perturb_dets_phase(aorb,1,ispin) .le. -10.d0)cycle
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if(perturb_dets_phase(aorb,1,ispin) .le. -10.d0)cycle
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do inint = 1, N_int
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,1,ispin)
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,1,ispin)
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@ -648,7 +648,7 @@ subroutine give_2h1p_new(matrix_2h1p)
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if(ispin == kspin .and. iorb.le.jorb)then
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if(ispin == kspin .and. iorb.le.jorb)then
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cycle_same_spin_first_order = .True.
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cycle_same_spin_first_order = .True.
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endif
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endif
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if(ispin .ne. kspin .or. cycle_same_spin_first_order == .False. )then! condition not to double count
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if(ispin .ne. kspin .or. cycle_same_spin_first_order .eqv. .False. )then! condition not to double count
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! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{aorb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Idet >
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! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{aorb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Idet >
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do inint = 1, N_int
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do inint = 1, N_int
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@ -680,7 +680,7 @@ subroutine give_2h1p_new(matrix_2h1p)
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if(ispin == jspin .and. iorb.le.jorb)then
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if(ispin == jspin .and. iorb.le.jorb)then
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cycle_same_spin_second_order = .True.
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cycle_same_spin_second_order = .True.
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endif
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endif
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if(ispin .ne. jspin .or. cycle_same_spin_second_order == .False. )then! condition not to double count
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if(ispin .ne. jspin .or. cycle_same_spin_second_order .eqv. .False. )then! condition not to double count
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do corb = 1, n_act_orb
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do corb = 1, n_act_orb
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if(perturb_dets_phase(corb,jspin,ispin) .le. -10.d0)cycle
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if(perturb_dets_phase(corb,jspin,ispin) .le. -10.d0)cycle
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do inint = 1, N_int
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do inint = 1, N_int
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