mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 06:02:17 +02:00
88 lines
2.7 KiB
Fortran
88 lines
2.7 KiB
Fortran
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
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&BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Alpha and Beta density matrix in the AO basis
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END_DOC
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integer :: i,j,k,l1,l2
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integer, allocatable :: mo_occ(:,:)
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allocate ( mo_occ(elec_alpha_num,2) )
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call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
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ASSERT ( j==elec_alpha_num )
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call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
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ASSERT ( j==elec_beta_num )
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num_align
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HF_density_matrix_ao_alpha(i,j) = 0.d0
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HF_density_matrix_ao_beta (i,j) = 0.d0
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enddo
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do k=1,elec_beta_num
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l1 = mo_occ(k,1)
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l2 = mo_occ(k,2)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
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mo_coef(i,l1) * mo_coef(j,l1)
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HF_density_matrix_ao_beta (i,j) = HF_density_matrix_ao_beta (i,j) +&
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mo_coef(i,l2) * mo_coef(j,l2)
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enddo
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enddo
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do k=elec_beta_num+1,elec_alpha_num
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l1 = mo_occ(k,1)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
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mo_coef(i,l1) * mo_coef(j,l1)
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enddo
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enddo
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enddo
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deallocate(mo_occ)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Density matrix in the AO basis
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END_DOC
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integer :: i,j,k,l1,l2
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integer, allocatable :: mo_occ(:,:)
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allocate ( mo_occ(elec_alpha_num,2) )
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call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
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ASSERT ( j==elec_alpha_num )
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call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
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ASSERT ( j==elec_beta_num )
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num_align
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HF_density_matrix_ao(i,j) = 0.d0
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enddo
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do k=1,elec_beta_num
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l1 = mo_occ(k,1)
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l2 = mo_occ(k,2)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
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mo_coef(i,l1) * mo_coef(j,l1) + &
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mo_coef(i,l2) * mo_coef(j,l2)
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enddo
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enddo
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do k=elec_beta_num+1,elec_alpha_num
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l1 = mo_occ(k,1)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
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mo_coef(i,l1) * mo_coef(j,l1)
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enddo
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enddo
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enddo
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deallocate(mo_occ)
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END_PROVIDER
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