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https://github.com/LCPQ/quantum_package
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67 lines
2.1 KiB
Fortran
67 lines
2.1 KiB
Fortran
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! S^-1 x Alpha density matrix in the AO basis x S^-1
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END_DOC
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! call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
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! mo_coef, size(mo_coef,1), &
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! mo_coef, size(mo_coef,1), 0.d0, &
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! HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
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integer :: i,j,k,l
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double precision :: test_alpha
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HF_density_matrix_ao_alpha = 0.d0
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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if(dabs(mo_general_density_alpha(i,j)).le.1.d-10)cycle
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do k = 1, ao_num
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do l = 1, ao_num
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HF_density_matrix_ao_alpha(k,l) += mo_coef(k,i) * mo_coef(l,j) * mo_general_density_alpha(i,j)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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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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! S^-1 Beta density matrix in the AO basis x S^-1
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END_DOC
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! call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
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! mo_coef, size(mo_coef,1), &
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! mo_coef, size(mo_coef,1), 0.d0, &
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! HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
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integer :: i,j,k,l
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double precision :: test_beta
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HF_density_matrix_ao_beta = 0.d0
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do k = 1, ao_num
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do l = 1, ao_num
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HF_density_matrix_ao_beta(k,l) += mo_coef(k,i) * mo_coef(l,j) * mo_general_density_beta(i,j)
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enddo
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enddo
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enddo
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enddo
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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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! S^-1 Density matrix in the AO basis S^-1
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END_DOC
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ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
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if (elec_alpha_num== elec_beta_num) then
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HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
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else
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ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
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HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
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endif
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END_PROVIDER
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