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https://github.com/QuantumPackage/qp2.git
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69 lines
2.1 KiB
Fortran
69 lines
2.1 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
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BEGIN_DOC
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! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
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!
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! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
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END_DOC
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implicit none
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PROVIDE mo_l_coef mo_r_coef
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call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
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, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
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, 0.d0, TCSCF_bi_ort_dm_ao_alpha, size(TCSCF_bi_ort_dm_ao_alpha, 1) )
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
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BEGIN_DOC
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! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
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!
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! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
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END_DOC
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implicit none
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PROVIDE mo_l_coef mo_r_coef
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call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
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, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
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, 0.d0, TCSCF_bi_ort_dm_ao_beta, size(TCSCF_bi_ort_dm_ao_beta, 1) )
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao, (ao_num, ao_num) ]
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BEGIN_DOC
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! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
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!
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! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
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END_DOC
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implicit none
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PROVIDE mo_l_coef mo_r_coef
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ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1))
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if(elec_alpha_num==elec_beta_num) then
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TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_alpha
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else
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ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
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TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_beta
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endif
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END_PROVIDER
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! ---
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