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127 lines
4.6 KiB
Fortran
127 lines
4.6 KiB
Fortran
BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_alpha_complex, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! $C.C^t$ over $\alpha$ MOs
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END_DOC
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complex*16, allocatable :: mo_coef_alpha_tmp(:,:)
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integer :: occ(N_int*bit_kind_size)
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integer :: na, i
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call bitstring_to_list(hf_bitmask(1,1), occ, na, n_int)
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allocate(mo_coef_alpha_tmp(ao_num,na))
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do i=1,na
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mo_coef_alpha_tmp(:,i) = mo_coef_complex(:,occ(i))
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enddo
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call zgemm('N','C',ao_num,ao_num,elec_alpha_num,(1.d0,0.d0), &
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mo_coef_alpha_tmp, size(mo_coef_alpha_tmp,1), &
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mo_coef_alpha_tmp, size(mo_coef_alpha_tmp,1), (0.d0,0.d0), &
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scf_density_matrix_ao_alpha_complex, size(scf_density_matrix_ao_alpha_complex,1))
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deallocate(mo_coef_alpha_tmp)
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!call zgemm('N','C',ao_num,ao_num,elec_alpha_num,(1.d0,0.d0), &
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! mo_coef_complex, size(mo_coef_complex,1), &
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! mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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! scf_density_matrix_ao_alpha_complex, size(scf_density_matrix_ao_alpha_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_beta_complex, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! $C.C^t$ over $\beta$ MOs
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END_DOC
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complex*16, allocatable :: mo_coef_beta_tmp(:,:)
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integer :: occ(N_int*bit_kind_size)
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integer :: nb, i
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call bitstring_to_list(hf_bitmask(1,2), occ, nb, n_int)
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allocate(mo_coef_beta_tmp(ao_num,nb))
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do i=1,nb
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mo_coef_beta_tmp(:,i) = mo_coef_complex(:,occ(i))
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enddo
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call zgemm('N','C',ao_num,ao_num,elec_beta_num,(1.d0,0.d0), &
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mo_coef_beta_tmp, size(mo_coef_beta_tmp,1), &
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mo_coef_beta_tmp, size(mo_coef_beta_tmp,1), (0.d0,0.d0), &
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scf_density_matrix_ao_beta_complex, size(scf_density_matrix_ao_beta_complex,1))
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deallocate(mo_coef_beta_tmp)
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!call zgemm('N','C',ao_num,ao_num,elec_beta_num,(1.d0,0.d0), &
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! mo_coef_complex, size(mo_coef_complex,1), &
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! mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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! scf_density_matrix_ao_beta_complex, size(scf_density_matrix_ao_beta_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_complex, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Sum of $\alpha$ and $\beta$ density matrices
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END_DOC
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ASSERT (size(scf_density_matrix_ao_complex,1) == size(scf_density_matrix_ao_alpha_complex,1))
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if (elec_alpha_num== elec_beta_num) then
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scf_density_matrix_ao_complex = scf_density_matrix_ao_alpha_complex + scf_density_matrix_ao_alpha_complex
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else
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ASSERT (size(scf_density_matrix_ao_complex,1) == size(scf_density_matrix_ao_beta_complex ,1))
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scf_density_matrix_ao_complex = scf_density_matrix_ao_alpha_complex + scf_density_matrix_ao_beta_complex
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endif
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END_PROVIDER
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!============================================!
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! !
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! kpts !
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! !
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!============================================!
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_alpha_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! $C.C^t$ over $\alpha$ MOs
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END_DOC
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integer :: k
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do k=1,kpt_num
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call zgemm('N','C',ao_num_per_kpt,ao_num_per_kpt,elec_alpha_num_kpts(k),(1.d0,0.d0), &
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mo_coef_kpts(1,1,k), size(mo_coef_kpts,1), &
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mo_coef_kpts(1,1,k), size(mo_coef_kpts,1), (0.d0,0.d0), &
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scf_density_matrix_ao_alpha_kpts(1,1,k), size(scf_density_matrix_ao_alpha_kpts,1))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_beta_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! $C.C^t$ over $\beta$ MOs
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END_DOC
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integer :: k
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do k=1,kpt_num
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call zgemm('N','C',ao_num_per_kpt,ao_num_per_kpt,elec_beta_num_kpts(k),(1.d0,0.d0), &
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mo_coef_kpts(1,1,k), size(mo_coef_kpts,1), &
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mo_coef_kpts(1,1,k), size(mo_coef_kpts,1), (0.d0,0.d0), &
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scf_density_matrix_ao_beta_kpts(1,1,k), size(scf_density_matrix_ao_beta_kpts,1))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! Sum of $\alpha$ and $\beta$ density matrices
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END_DOC
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ASSERT (size(scf_density_matrix_ao_kpts,1) == size(scf_density_matrix_ao_alpha_kpts,1))
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if (elec_alpha_num== elec_beta_num) then
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scf_density_matrix_ao_kpts = scf_density_matrix_ao_alpha_kpts + scf_density_matrix_ao_alpha_kpts
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else
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ASSERT (size(scf_density_matrix_ao_kpts,1) == size(scf_density_matrix_ao_beta_kpts ,1))
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scf_density_matrix_ao_kpts = scf_density_matrix_ao_alpha_kpts + scf_density_matrix_ao_beta_kpts
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endif
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END_PROVIDER
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