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removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
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@ -68,5 +68,5 @@ interface: ezfio,provider,ocaml
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type: Threshold
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doc: Thresholds of non-symetric Davidson's algorithm
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interface: ezfio,provider,ocaml
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default: 1.e-5
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default: 1.e-6
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@ -3,11 +3,13 @@ BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ]
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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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SCF_density_matrix_ao_alpha = 0.d0
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if(elec_alpha_num.gt.0)then
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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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endif
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END_PROVIDER
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@ -16,11 +18,13 @@ BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (ao_num,ao_num)
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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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SCF_density_matrix_ao_beta = 0.d0
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if(elec_beta_num.gt.0)then
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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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endif
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END_PROVIDER
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