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