2017-06-27 20:41:54 +02:00
|
|
|
BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num,ao_num) ]
|
2015-06-17 18:22:08 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! S^-1 x Alpha density matrix in the AO basis x 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, &
|
|
|
|
|
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
2017-06-27 20:41:54 +02:00
|
|
|
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num,ao_num) ]
|
2015-06-17 18:22:08 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! S^-1 Beta density matrix in the AO basis x 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, &
|
|
|
|
|
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
2017-06-27 20:41:54 +02:00
|
|
|
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num,ao_num) ]
|
2015-06-17 18:22:08 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! S^-1 Density matrix in the AO basis S^-1
|
|
|
|
|
END_DOC
|
|
|
|
|
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
|
|
|
|
|
if (elec_alpha_num== elec_beta_num) then
|
|
|
|
|
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
|
|
|
|
|
else
|
|
|
|
|
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
|
|
|
|
|
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
