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qp2/src/scf_utils/scf_density_matrix_ao.irp.f

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2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P_alpha.S^{-1}
END_DOC
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
mo_coef, size(mo_coef,1), &
mo_coef, size(mo_coef,1), 0.d0, &
SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P_beta.S^{-1}
END_DOC
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
mo_coef, size(mo_coef,1), &
mo_coef, size(mo_coef,1), 0.d0, &
SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{-1}.P.S^{-1} where P = C.C^t
END_DOC
ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_alpha,1))
if (elec_alpha_num== elec_beta_num) then
SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_alpha
else
ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1))
SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_beta
endif
END_PROVIDER