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added condition in lccsd
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eginer 2023-08-09 16:59:47 +02:00
parent 0440def363
commit 1a2632c280
1 changed files with 3 additions and 1 deletions
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src/cisd/lccsd_prov.irp.f
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@ -31,7 +31,9 @@
print*,'ecorr = ',ecorr print*,'ecorr = ',ecorr
Dress_jj(1) = 0.d0 Dress_jj(1) = 0.d0
do i = 2, N_det do i = 2, N_det
if(ecorr + H_jj(i) .gt. H_jj(1))then
Dress_jj(i) = ecorr Dress_jj(i) = ecorr
endif
enddo enddo
eafter = lccsd_energies(1) eafter = lccsd_energies(1)
converged = (dabs(eafter - ebefore).lt.thresh) converged = (dabs(eafter - ebefore).lt.thresh)