From 205a89e3914d57826056aca7857782ad10bbd976 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 29 Jun 2021 15:55:53 +0200 Subject: [PATCH] keep svd coefs --- src/svd.irp.f | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/src/svd.irp.f b/src/svd.irp.f index 382f2f9..1655bc5 100644 --- a/src/svd.irp.f +++ b/src/svd.irp.f @@ -18,14 +18,11 @@ BEGIN_PROVIDER [ integer, n_svd_coefs ] ! If true, use SVD wave function END_DOC integer :: i - double precision :: keep - keep = 1.d0 - n_svd_coefs = 0 do i=1,n_svd_coefs_full - keep = keep - psi_svd_coefs(i)*psi_svd_coefs(i) - if (dsqrt(keep) < ci_threshold) then + if (psi_svd_coefs(i) < ci_threshold) then exit endif + print *, i, psi_svd_coefs(i) n_svd_coefs = n_svd_coefs+1 enddo END_PROVIDER