From acf153a84e8a480cbda2c6d15888d1cdeb214e9b Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 21 Feb 2019 10:41:25 +0100 Subject: [PATCH] updated cipsi --- ocaml/.gitignore | 2 -- src/cipsi/cipsi.irp.f | 6 +++++- src/cipsi/stochastic_cipsi.irp.f | 4 ++-- 3 files changed, 7 insertions(+), 5 deletions(-) diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 10d69488..50a9344d 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -9,7 +9,6 @@ Input_ao_two_e_erf_ints.ml Input_ao_two_e_ints.ml Input_auto_generated.ml Input_becke_numerical_grid.ml -Input_champ.ml Input_davidson.ml Input_density_for_dft.ml Input_determinants.ml @@ -22,7 +21,6 @@ Input_nuclei.ml Input_perturbation.ml Input_pseudo.ml Input_scf_utils.ml -Input_two_body_dm.ml qp_create_ezfio qp_create_ezfio.native qp_edit diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index f2183466..183b5f11 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -88,13 +88,13 @@ subroutine run_cipsi (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref) correlation_energy_ratio = min(1.d0,correlation_energy_ratio) - call save_energy(psi_energy_with_nucl_rep, pt2) call write_double(6,correlation_energy_ratio, 'Correlation ratio') 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)) enddo + call save_energy(psi_energy_with_nucl_rep, rpt2) call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) call print_extrapolated_energy() @@ -136,6 +136,9 @@ subroutine run_cipsi call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, & norm,0) ! Stochastic PT2 SOFT_TOUCH threshold_generators + do k=1,N_states + rpt2(:) = pt2(:)/(1.d0 + norm(k)) + enddo call save_energy(psi_energy_with_nucl_rep, pt2) endif print *, 'N_det = ', N_det @@ -149,6 +152,7 @@ subroutine run_cipsi 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) + call save_energy(psi_energy_with_nucl_rep, pt2) call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) call print_extrapolated_energy() endif diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index ba77f2dd..3328dc99 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -83,13 +83,13 @@ subroutine run_stochastic_cipsi (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref) correlation_energy_ratio = min(1.d0,correlation_energy_ratio) - call save_energy(psi_energy_with_nucl_rep, pt2) call write_double(6,correlation_energy_ratio, 'Correlation ratio') 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)) enddo + call save_energy(psi_energy_with_nucl_rep, rpt2) call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) call print_extrapolated_energy() @@ -125,11 +125,11 @@ subroutine run_stochastic_cipsi norm = 0.d0 call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, & norm,0) ! Stochastic PT2 - call save_energy(psi_energy_with_nucl_rep, pt2) do k=1,N_states rpt2(:) = pt2(:)/(1.d0 + norm(k)) enddo + call save_energy(psi_energy_with_nucl_rep, rpt2) call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)