From b7fcc7f9c3484b93dacfa54d858d7295dbbe61bb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 24 Aug 2021 15:14:29 +0200 Subject: [PATCH] Fixed normalization in trexio --- devel/trexio/export_trexio.irp.f | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 6f6f758..6b24da9 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -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