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updated cipsi
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ocaml/.gitignore
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@ -9,7 +9,6 @@ Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_champ.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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@ -22,7 +21,6 @@ Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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Input_two_body_dm.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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@ -88,13 +88,13 @@ subroutine run_cipsi
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(psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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call save_energy(psi_energy_with_nucl_rep, pt2)
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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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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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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@ -136,6 +136,9 @@ subroutine run_cipsi
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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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SOFT_TOUCH threshold_generators
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, pt2)
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endif
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print *, 'N_det = ', N_det
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@ -149,6 +152,7 @@ subroutine run_cipsi
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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 save_energy(psi_energy_with_nucl_rep, pt2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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endif
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@ -83,13 +83,13 @@ subroutine run_stochastic_cipsi
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(psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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call save_energy(psi_energy_with_nucl_rep, pt2)
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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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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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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@ -125,11 +125,11 @@ subroutine run_stochastic_cipsi
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norm = 0.d0
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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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call save_energy(psi_energy_with_nucl_rep, pt2)
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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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 save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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