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Trap linear dependencies in basis set

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This commit is contained in:
Anthony Scemama 2015-11-27 10:30:50 +01:00
parent 7f4634e49b
commit 88c47b1f73
3 changed files with 3 additions and 3 deletions
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1
src/AO_Basis/ao_overlap.irp.f
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@ -60,7 +60,6 @@
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
! Check for linear dependencies in the basis set
END_PROVIDER END_PROVIDER

1
src/MOGuess/guess_overlap.irp.f
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@ -4,6 +4,7 @@ program guess_mimi
END_DOC END_DOC
implicit none implicit none
character*(64) :: label character*(64) :: label
mo_coef = ao_ortho_lowdin_coef mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef TOUCH mo_coef
label = "Guess" label = "Guess"

4
src/Utils/LinearAlgebra.irp.f
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@ -82,8 +82,8 @@ 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-6 ) then if ( D(i) < 1.d-12 ) then
D(i) = 0.d0 stop 'Linear dependence in basis set'
else else
D(i) = 1.d0/dsqrt(D(i)) D(i) = 1.d0/dsqrt(D(i))
endif endif