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molecular properties in cipsi

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This commit is contained in:
Yann Damour 2023-03-11 22:36:20 +01:00
parent b16a6c7d53
commit 86974ea2d4
3 changed files with 5 additions and 0 deletions
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1
src/cipsi/NEED
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@ -3,3 +3,4 @@ zmq
mpi mpi
iterations iterations
csf csf
mol_properties

2
src/cipsi/cipsi.irp.f
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@ -108,6 +108,7 @@ subroutine run_cipsi
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy() call print_extrapolated_energy()
call print_mol_properties()
N_iter += 1 N_iter += 1
if (qp_stop()) exit if (qp_stop()) exit
@ -156,6 +157,7 @@ subroutine run_cipsi
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2) pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy() call print_extrapolated_energy()
call print_mol_properties()
endif endif
call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err) call pt2_dealloc(pt2_data_err)

2
src/cipsi/stochastic_cipsi.irp.f
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@ -98,6 +98,7 @@ subroutine run_stochastic_cipsi
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy() call print_extrapolated_energy()
call print_mol_properties()
N_iter += 1 N_iter += 1
if (qp_stop()) exit if (qp_stop()) exit
@ -136,6 +137,7 @@ subroutine run_stochastic_cipsi
pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2) pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy() call print_extrapolated_energy()
call print_mol_properties()
endif endif
call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err) call pt2_dealloc(pt2_data_err)