9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 03:53:29 +01:00
qp2/plugins/local/bi_ortho_mos/bi_density.irp.f

69 lines
2.1 KiB
Fortran

! ---
BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_alpha, size(TCSCF_bi_ort_dm_ao_alpha, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_beta, size(TCSCF_bi_ort_dm_ao_beta, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
PROVIDE mo_l_coef mo_r_coef
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1))
if(elec_alpha_num==elec_beta_num) then
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_alpha
else
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_beta
endif
END_PROVIDER
! ---