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Normalization of the contracted AOs

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Anthony Scemama 2015-12-22 22:17:12 +01:00
parent 6eb9a00101
commit 517ddf99d0
1 changed files with 23 additions and 1 deletions
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24
src/AO/ao.irp.f
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@ -201,7 +201,9 @@ END_PROVIDER
&BEGIN_PROVIDER [ real, ao_coef, (ao_num_8,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Exponents and coefficients of the atomic orbitals
! Exponents and coefficients of the atomic orbitals.
! AO coefficients are such that the AOs are normalized, and the primitives
! are also normalized
END_DOC
ao_expo = 0.
@ -272,6 +274,26 @@ 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