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Anthony Scemama 2023-10-17 00:31:41 +02:00
parent 7b7db6786f
commit f0a02e3cf2
1 changed files with 36 additions and 0 deletions
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devel/sr_correction/density_matrices.irp.f Normal file
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BEGIN_PROVIDER [ double precision, two_e_dm_mo_singlet, (mo_num, mo_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Ps(r1,r2,r1',r2') = 1/2 (P(r1,r2,r1',r2') + P(r1,r2,r2',r1'))
END_DOC
integer :: i,j,k,l
do l=1,mo_num
do k=1,mo_num
do j=1,mo_num
do i=1,mo_num
two_e_dm_mo_singlet(i,j,k,l) = 0.5d0 * (two_e_dm_mo(i,j,k,l) + two_e_dm_mo(i,j,l,k))
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_e_dm_mo_triplet, (mo_num, mo_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Ps(r1,r2,r1',r2') = 1/2 (P(r1,r2,r1',r2') - P(r1,r2,r2',r1'))
END_DOC
integer :: i,j,k,l
do l=1,mo_num
do k=1,mo_num
do j=1,mo_num
do i=1,mo_num
two_e_dm_mo_triplet(i,j,k,l) = 0.5d0 * (two_e_dm_mo(i,j,k,l) - two_e_dm_mo(i,j,l,k))
enddo
enddo
enddo
enddo
END_PROVIDER