mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-09 07:33:53 +01:00
58 lines
2.2 KiB
Fortran
58 lines
2.2 KiB
Fortran
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BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]
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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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mono_elec_ref_bitmask_energy = 0.d0
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kinetic_ref_bitmask_energy = 0.d0
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nucl_elec_ref_bitmask_energy = 0.d0
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bi_elec_ref_bitmask_energy = 0.d0
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do i = 1, elec_beta_num
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ref_bitmask_energy += mo_mono_elec_integral(occ(i,1),occ(i,1)) + mo_mono_elec_integral(occ(i,2),occ(i,2))
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kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1)) + mo_kinetic_integral(occ(i,2),occ(i,2))
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nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1)) + mo_nucl_elec_integral(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_mono_elec_integral(occ(i,1),occ(i,1))
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kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1))
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nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(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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bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
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ref_bitmask_energy += mo_bielec_integral_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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bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
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ref_bitmask_energy += mo_bielec_integral_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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bi_elec_ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
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ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
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enddo
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enddo
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mono_elec_ref_bitmask_energy = kinetic_ref_bitmask_energy + nucl_elec_ref_bitmask_energy
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END_PROVIDER
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