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keep svd coefs

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Anthony Scemama 2021-06-29 15:55:53 +02:00
parent 0898c98575
commit 205a89e391
1 changed files with 2 additions and 5 deletions
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src/svd.irp.f
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@ -18,14 +18,11 @@ BEGIN_PROVIDER [ integer, n_svd_coefs ]
! If true, use SVD wave function ! If true, use SVD wave function
END_DOC END_DOC
integer :: i integer :: i
double precision :: keep
keep = 1.d0
n_svd_coefs = 0
do i=1,n_svd_coefs_full do i=1,n_svd_coefs_full
keep = keep - psi_svd_coefs(i)*psi_svd_coefs(i) if (psi_svd_coefs(i) < ci_threshold) then
if (dsqrt(keep) < ci_threshold) then
exit exit
endif endif
print *, i, psi_svd_coefs(i)
n_svd_coefs = n_svd_coefs+1 n_svd_coefs = n_svd_coefs+1
enddo enddo
END_PROVIDER END_PROVIDER