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1.d-4 threshold in orthonormalization

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This commit is contained in:
Anthony Scemama 2015-12-08 15:43:36 +01:00
parent 72925c9857
commit b39ae633a4
2 changed files with 10 additions and 7 deletions
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1
ocaml/.gitignore vendored
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@ -1,6 +1,7 @@
_build _build
ezfio.ml ezfio.ml
.gitignore .gitignore
Git.ml
Input_auto_generated.ml Input_auto_generated.ml
Input_determinants.ml Input_determinants.ml
Input_hartree_fock.ml Input_hartree_fock.ml

16
src/Utils/LinearAlgebra.irp.f
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@ -82,7 +82,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP DO !$OMP DO
do i=1,n do i=1,n
if ( D(i) < 1.d-12 ) then if ( D(i) < 1.d-4 ) then
D(i) = 0.d0 D(i) = 0.d0
else else
D(i) = 1.d0/dsqrt(D(i)) D(i) = 1.d0/dsqrt(D(i))
@ -94,13 +94,15 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP END DO !$OMP END DO
do k=1,n do k=1,n
!$OMP DO if (D(k) /= 0.d0) then
do j=1,n !$OMP DO
do i=1,n do j=1,n
S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j) do i=1,n
S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo enddo
enddo !$OMP END DO NOWAIT
!$OMP END DO NOWAIT endif
enddo enddo
!$OMP BARRIER !$OMP BARRIER