diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index d5cf4085..ef3dd8ee 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -92,7 +92,7 @@ subroutine run_cipsi call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) do k=1,N_states - rpt2(:) = pt2(:)/(1.d0 + norm(k)) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo call save_energy(psi_energy_with_nucl_rep, rpt2) @@ -137,7 +137,7 @@ subroutine run_cipsi norm,0) ! Stochastic PT2 SOFT_TOUCH threshold_generators do k=1,N_states - rpt2(:) = pt2(:)/(1.d0 + norm(k)) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo call save_energy(psi_energy_with_nucl_rep, pt2) endif @@ -148,7 +148,7 @@ subroutine run_cipsi do k=1,N_states - rpt2(:) = pt2(:)/(1.d0 + norm(k)) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo call save_energy(psi_energy_with_nucl_rep, rpt2) diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index 157479d9..a598f080 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -88,7 +88,7 @@ subroutine run_stochastic_cipsi call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) do k=1,N_states - rpt2(:) = pt2(:)/(1.d0 + norm(k)) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo call save_energy(psi_energy_with_nucl_rep, rpt2) @@ -128,7 +128,7 @@ subroutine run_stochastic_cipsi norm,0) ! Stochastic PT2 do k=1,N_states - rpt2(:) = pt2(:)/(1.d0 + norm(k)) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo call save_energy(psi_energy_with_nucl_rep, rpt2) diff --git a/src/fci/pt2.irp.f b/src/fci/pt2.irp.f index 45860fb5..6135864f 100644 --- a/src/fci/pt2.irp.f +++ b/src/fci/pt2.irp.f @@ -46,7 +46,7 @@ subroutine run call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, & norm,0) ! Stochastic PT2 do k=1,N_states - rpt2(:) = pt2(:)/(1.d0 + norm(k)) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)