50 lines
1.4 KiB
Fortran
50 lines
1.4 KiB
Fortran
BEGIN_PROVIDER [ logical, all_shells_closed ]
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implicit none
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BEGIN_DOC
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!
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END_DOC
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all_shells_closed = (elec_alpha_num == elec_beta_num)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (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 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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SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (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 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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SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao, (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,1) == size(SCF_density_matrix_ao_alpha,1))
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if (all_shells_closed) then
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SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_alpha
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else
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ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1))
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SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_beta
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endif
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END_PROVIDER
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