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Frozen core approx in AC:

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Anthony Scemama 2025-02-27 19:49:51 +01:00
parent 4c460e6967
commit 43c179f7c2
1 changed files with 10 additions and 2 deletions
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12
devel/sr_correction/energy_mu.irp.f
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@ -24,6 +24,7 @@ BEGIN_PROVIDER [ double precision, W_mu, (mo_num, mo_num, mo_num, mo_num) ]
END_DOC
integer :: i,j,k,l
integer :: ii,jj,kk,ll
do l=1,mo_num
do k=1,mo_num
do j=1,mo_num
@ -34,6 +35,14 @@ BEGIN_PROVIDER [ double precision, W_mu, (mo_num, mo_num, mo_num, mo_num) ]
enddo
enddo
enddo
do ii=1,n_core_orb
i = list_core(ii)
W_mu(i,:,:,:) = W_bar_mu0(i,:,:,:)
W_mu(:,i,:,:) = W_bar_mu0(:,i,:,:)
W_mu(:,:,i,:) = W_bar_mu0(:,:,i,:)
W_mu(:,:,:,i) = W_bar_mu0(:,:,:,i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, W_bar_mu, (mo_num, mo_num, mo_num, mo_num) ]
@ -47,8 +56,7 @@ BEGIN_PROVIDER [ double precision, W_bar_mu, (mo_num, mo_num, mo_num, mo_num) ]
do k=1,mo_num
do j=1,mo_num
do i=1,mo_num
double precision, external :: mo_two_e_integral
W_bar_mu(i,j,k,l) = mo_two_e_integral(i,j,k,l) - W_mu(i,j,k,l)
W_bar_mu(i,j,k,l) = W_bar_mu0(i,j,k,l) - W_mu(i,j,k,l)
enddo
enddo
enddo