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added provider for total ref bitmask energy (with nuc. repulsion)

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This commit is contained in:
Kevin Gasperich 2020-04-07 14:28:32 -05:00
parent f32dc836a8
commit b41e556b9d
3 changed files with 4 additions and 3 deletions
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2
src/cipsi/cipsi.irp.f
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@ -44,7 +44,7 @@ subroutine run_cipsi
if (has) then if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref) call ezfio_get_hartree_fock_energy(hf_energy_ref)
else else
hf_energy_ref = ref_bitmask_energy hf_energy_ref = ref_bitmask_energy_with_nucl_rep
endif endif
if (N_det > N_det_max) then if (N_det > N_det_max) then

2
src/cipsi/stochastic_cipsi.irp.f
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@ -47,7 +47,7 @@ subroutine run_stochastic_cipsi
if (has) then if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref) call ezfio_get_hartree_fock_energy(hf_energy_ref)
else else
hf_energy_ref = ref_bitmask_energy hf_energy_ref = ref_bitmask_energy_with_nucl_rep
endif endif
if (N_det > N_det_max) then if (N_det > N_det_max) then

3
src/determinants/ref_bitmask.irp.f
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@ -6,6 +6,7 @@
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_with_nucl_rep ]
use bitmasks use bitmasks
implicit none implicit none
@ -80,7 +81,7 @@
enddo enddo
ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0 ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
ref_bitmask_energy_with_nucl_rep = ref_bitmask_energy + nuclear_repulsion
END_PROVIDER END_PROVIDER