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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00
qp2/src/determinants/ref_bitmask.irp.f

87 lines
2.9 KiB
Fortran

BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
use bitmasks
implicit none
BEGIN_DOC
! Energy of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i,j
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_energy = 0.d0
ref_bitmask_one_e_energy = 0.d0
ref_bitmask_kinetic_energy = 0.d0
ref_bitmask_n_e_energy = 0.d0
ref_bitmask_two_e_energy = 0.d0
do i = 1, elec_beta_num
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_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
enddo
do i = elec_beta_num+1,elec_alpha_num
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_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
enddo
do j= 1, elec_alpha_num
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
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_energy_ab = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_beta_num
ref_bitmask_energy_ab += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
enddo
enddo
ref_bitmask_energy_aa = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_alpha_num
ref_bitmask_energy_aa += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
enddo
enddo
ref_bitmask_energy_aa = ref_bitmask_energy_aa * 0.5d0
ref_bitmask_energy_bb = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
ref_bitmask_energy_bb += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
enddo
enddo
ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
END_PROVIDER