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47 lines
1.1 KiB
Fortran
47 lines
1.1 KiB
Fortran
! ---
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BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num) ]
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BEGIN_DOC
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! TC-SCF transition density matrix on the AO basis for BETA electrons
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END_DOC
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implicit none
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if(bi_ortho) then
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PROVIDE mo_l_coef mo_r_coef
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TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
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else
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TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_alpha, (ao_num, ao_num) ]
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BEGIN_DOC
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! TC-SCF transition density matrix on the AO basis for ALPHA electrons
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END_DOC
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implicit none
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if(bi_ortho) then
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PROVIDE mo_l_coef mo_r_coef
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TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
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else
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TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_tot, (ao_num, ao_num) ]
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implicit none
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BEGIN_DOC
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! TC-SCF transition density matrix on the AO basis for ALPHA+BETA electrons
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END_DOC
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TCSCF_density_matrix_ao_tot = TCSCF_density_matrix_ao_beta + TCSCF_density_matrix_ao_alpha
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END_PROVIDER
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