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https://github.com/LCPQ/quantum_package
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42 lines
1.4 KiB
Fortran
42 lines
1.4 KiB
Fortran
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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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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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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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