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Merge branch 'hotfix/norm' into develop

This commit is contained in:
Anthony Scemama 2016-03-28 15:42:48 +02:00
parent 756f2ccea4 886b041c03
commit 22cadde5a1
1 changed files with 0 additions and 20 deletions
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20
src/AO/ao.irp.f
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@ -260,26 +260,6 @@ END_PROVIDER
enddo
enddo
! Normalization of the contracted AOs
! -----------------------------------
integer :: k
do i=1,ao_num
pow(1) = ao_power_transp(1,i)
pow(2) = ao_power_transp(2,i)
pow(3) = ao_power_transp(3,i)
norm = 0.d0
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
norm = norm + ao_coef(i,j) * ao_coef(i,k) * goverlap(ao_expo(i,j),ao_expo(i,k),pow)
enddo
enddo
do j=1,ao_prim_num(i)
ao_coef(i,j) = ao_coef(i,j)/sqrt(norm)
enddo
enddo
END_PROVIDER