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Fixed normalization in trexio

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This commit is contained in:
Anthony Scemama 2021-08-24 15:14:29 +02:00
parent 8875d58f03
commit b7fcc7f9c3
1 changed files with 11 additions and 2 deletions
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13
devel/trexio/export_trexio.irp.f
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@ -155,11 +155,20 @@ program export_trexio
rc = trexio_write_ao_shell(f, ao_shell)
call check_success(rc)
integer :: i
integer :: i, pow0(3), powA(3), j, k, l, nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
allocate(factor(ao_num))
print *, ao_first_of_shell
if (ao_normalized) then
do i=1,ao_num
factor(i) = ao_coef_normalization_factor(i) / shell_normalization_factor( ao_shell(i) )
l = ao_first_of_shell(ao_shell(i))
factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
enddo
else
factor(:) = 1.d0