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https://github.com/QuantumPackage/qp2.git
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87 lines
2.9 KiB
Fortran
87 lines
2.9 KiB
Fortran
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_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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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! Energy of the reference bitmask used in Slater rules
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END_DOC
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integer :: occ(N_int*bit_kind_size,2)
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integer :: i,j
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call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
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call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
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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_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_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_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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do i = j+1, elec_alpha_num
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ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
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ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
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enddo
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enddo
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do j= 1, elec_beta_num
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do i = j+1, elec_beta_num
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ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
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ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
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enddo
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do i= 1, elec_alpha_num
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ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
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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_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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do j = 1, elec_beta_num
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ref_bitmask_energy_ab += 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_energy_aa = 0.d0
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do i = 1, elec_alpha_num
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do j = 1, elec_alpha_num
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ref_bitmask_energy_aa += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
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enddo
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enddo
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ref_bitmask_energy_aa = ref_bitmask_energy_aa * 0.5d0
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ref_bitmask_energy_bb = 0.d0
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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ref_bitmask_energy_bb += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
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enddo
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enddo
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ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
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END_PROVIDER
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