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42 lines
1.5 KiB
Fortran
42 lines
1.5 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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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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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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