mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 22:23:55 +01:00
58 lines
2.1 KiB
Fortran
58 lines
2.1 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_e_n_energy ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_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
|
||
|
|
ref_bitmask_one_e_energy = 0.d0
|
||
|
|
ref_bitmask_kinetic_energy = 0.d0
|
||
|
|
ref_bitmask_e_n_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_e_n_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_e_n_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_e_n_energy
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|