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Sorted and uniqued REPLACE file
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@ -1,7 +1,7 @@
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BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
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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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@ -23,19 +23,19 @@
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ref_bitmask_energy = 0.d0
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ref_bitmask_one_e_energy = 0.d0
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ref_bitmask_kinetic_energy = 0.d0
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ref_bitmask_e_n_energy = 0.d0
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ref_bitmask_n_e_energy = 0.d0
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ref_bitmask_two_e_energy = 0.d0
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do i = 1, elec_beta_num
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ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
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ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
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ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
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ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
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enddo
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do i = elec_beta_num+1,elec_alpha_num
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ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
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ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
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ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
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ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
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enddo
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do j= 1, elec_alpha_num
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@ -55,7 +55,7 @@
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ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
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enddo
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enddo
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ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy
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ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy
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ref_bitmask_energy_ab = 0.d0
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do i = 1, elec_alpha_num
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