mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-07 22:53:57 +01:00
58 lines
2.2 KiB
Fortran
58 lines
2.2 KiB
Fortran
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
|
|
&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]
|
|
&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]
|
|
&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]
|
|
&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]
|
|
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
|
|
mono_elec_ref_bitmask_energy = 0.d0
|
|
kinetic_ref_bitmask_energy = 0.d0
|
|
nucl_elec_ref_bitmask_energy = 0.d0
|
|
bi_elec_ref_bitmask_energy = 0.d0
|
|
|
|
do i = 1, elec_beta_num
|
|
ref_bitmask_energy += mo_mono_elec_integral(occ(i,1),occ(i,1)) + mo_mono_elec_integral(occ(i,2),occ(i,2))
|
|
kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1)) + mo_kinetic_integral(occ(i,2),occ(i,2))
|
|
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))
|
|
enddo
|
|
|
|
do i = elec_beta_num+1,elec_alpha_num
|
|
ref_bitmask_energy += mo_mono_elec_integral(occ(i,1),occ(i,1))
|
|
kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1))
|
|
nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1))
|
|
enddo
|
|
|
|
do j= 1, elec_alpha_num
|
|
do i = j+1, elec_alpha_num
|
|
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
|
|
ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
|
|
enddo
|
|
enddo
|
|
|
|
do j= 1, elec_beta_num
|
|
do i = j+1, elec_beta_num
|
|
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
|
|
ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
|
|
enddo
|
|
do i= 1, elec_alpha_num
|
|
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
|
|
ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
|
|
enddo
|
|
enddo
|
|
mono_elec_ref_bitmask_energy = kinetic_ref_bitmask_energy + nucl_elec_ref_bitmask_energy
|
|
|
|
END_PROVIDER
|
|
|