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added provider for total ref bitmask energy (with nuc. repulsion)
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@ -44,7 +44,7 @@ subroutine run_cipsi
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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else
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hf_energy_ref = ref_bitmask_energy
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hf_energy_ref = ref_bitmask_energy_with_nucl_rep
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endif
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if (N_det > N_det_max) then
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@ -47,7 +47,7 @@ subroutine run_stochastic_cipsi
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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else
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hf_energy_ref = ref_bitmask_energy
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hf_energy_ref = ref_bitmask_energy_with_nucl_rep
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endif
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if (N_det > N_det_max) then
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@ -6,6 +6,7 @@
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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_with_nucl_rep ]
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use bitmasks
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implicit none
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@ -80,7 +81,7 @@
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enddo
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ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
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ref_bitmask_energy_with_nucl_rep = ref_bitmask_energy + nuclear_repulsion
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END_PROVIDER
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