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Fixed rPT2 small bug
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fedc20dc31
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@ -92,7 +92,7 @@ subroutine run_cipsi
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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do k=1,N_states
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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@ -137,7 +137,7 @@ subroutine run_cipsi
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norm,0) ! Stochastic PT2
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norm,0) ! Stochastic PT2
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SOFT_TOUCH threshold_generators
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SOFT_TOUCH threshold_generators
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do k=1,N_states
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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enddo
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call save_energy(psi_energy_with_nucl_rep, pt2)
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call save_energy(psi_energy_with_nucl_rep, pt2)
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endif
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endif
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@ -148,7 +148,7 @@ subroutine run_cipsi
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do k=1,N_states
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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@ -88,7 +88,7 @@ subroutine run_stochastic_cipsi
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call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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do k=1,N_states
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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@ -128,7 +128,7 @@ subroutine run_stochastic_cipsi
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norm,0) ! Stochastic PT2
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norm,0) ! Stochastic PT2
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do k=1,N_states
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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@ -46,7 +46,7 @@ subroutine run
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm,0) ! Stochastic PT2
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norm,0) ! Stochastic PT2
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do k=1,N_states
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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enddo
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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