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Improve precision in ref_bitmask_energy

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Anthony Scemama 2024-09-27 14:37:54 +02:00
parent 7683786d11
commit 0570465788
1 changed files with 15 additions and 16 deletions
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31
src/determinants/ref_bitmask.irp.f
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@ -30,31 +30,30 @@
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2)) ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
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)) 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))
do j = i+1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
enddo
do j= 1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
ref_bitmask_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
enddo
do j = i+1, elec_beta_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
enddo
enddo enddo
do i = elec_beta_num+1,elec_alpha_num do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
enddo do j = i+1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
do j= 1, elec_alpha_num ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
do i = j+1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
enddo enddo
enddo enddo
do j= 1, elec_beta_num
do i = j+1, elec_beta_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
enddo
do i= 1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
enddo
enddo
ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy
ref_bitmask_energy_ab = 0.d0 ref_bitmask_energy_ab = 0.d0