From b41e556b9dc00240f4ebb0fed14cbabe27e09820 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 7 Apr 2020 14:28:32 -0500 Subject: [PATCH] added provider for total ref bitmask energy (with nuc. repulsion) --- src/cipsi/cipsi.irp.f | 2 +- src/cipsi/stochastic_cipsi.irp.f | 2 +- src/determinants/ref_bitmask.irp.f | 3 ++- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index e4089cfc..731a73ef 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -44,7 +44,7 @@ subroutine run_cipsi if (has) then call ezfio_get_hartree_fock_energy(hf_energy_ref) else - hf_energy_ref = ref_bitmask_energy + hf_energy_ref = ref_bitmask_energy_with_nucl_rep endif if (N_det > N_det_max) then diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index 7c16cd41..01b65d2e 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -47,7 +47,7 @@ subroutine run_stochastic_cipsi if (has) then call ezfio_get_hartree_fock_energy(hf_energy_ref) else - hf_energy_ref = ref_bitmask_energy + hf_energy_ref = ref_bitmask_energy_with_nucl_rep endif if (N_det > N_det_max) then diff --git a/src/determinants/ref_bitmask.irp.f b/src/determinants/ref_bitmask.irp.f index 675ef5b6..d53be414 100644 --- a/src/determinants/ref_bitmask.irp.f +++ b/src/determinants/ref_bitmask.irp.f @@ -6,6 +6,7 @@ &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ] +&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_with_nucl_rep ] use bitmasks implicit none @@ -80,7 +81,7 @@ enddo ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0 - + ref_bitmask_energy_with_nucl_rep = ref_bitmask_energy + nuclear_repulsion END_PROVIDER