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1.d-4 threshold in orthonormalization
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ocaml/.gitignore
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@ -1,6 +1,7 @@
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_build
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ezfio.ml
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.gitignore
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Git.ml
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Input_auto_generated.ml
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Input_determinants.ml
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Input_hartree_fock.ml
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@ -82,7 +82,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
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!$OMP DO
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do i=1,n
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if ( D(i) < 1.d-12 ) then
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if ( D(i) < 1.d-4 ) then
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D(i) = 0.d0
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else
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D(i) = 1.d0/dsqrt(D(i))
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@ -94,13 +94,15 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
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!$OMP END DO
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do k=1,n
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!$OMP DO
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do j=1,n
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do i=1,n
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S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
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if (D(k) /= 0.d0) then
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!$OMP DO
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do j=1,n
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do i=1,n
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S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP END DO NOWAIT
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endif
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enddo
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!$OMP BARRIER
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