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Fix underflow in EZFIO

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This commit is contained in:
Anthony Scemama 2024-04-05 14:25:32 +02:00
parent 43648cddb0
commit 6848470850
1 changed files with 5 additions and 1 deletions
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6
src/mo_basis/utils.irp.f
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@ -228,7 +228,11 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1)) call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
do i=1,m do i=1,m
eig(i) = D(i) if (eig(i) > 1.d-20) then
eig(i) = D(i)
else
eig(i) = 0.d0
endif
enddo enddo
deallocate(A,mo_coef_new,U,Vt,D) deallocate(A,mo_coef_new,U,Vt,D)