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MO fitcusp renormalization was wrong

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Anthony Scemama 2016-04-06 22:44:50 +02:00
parent 99c38c83f6
commit 05f5d463a6
1 changed files with 8 additions and 8 deletions
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src/mo.irp.f
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@ -560,14 +560,14 @@ BEGIN_PROVIDER [ real, mo_cusp_rescale, (mo_tot_num) ]
! Rescaling coefficient to normalize MOs after applying fitcusp ! Rescaling coefficient to normalize MOs after applying fitcusp
END_DOC END_DOC
integer :: i integer :: i
if (do_nucl_fitcusp) then ! if (do_nucl_fitcusp) then
do i=1,mo_tot_num ! do i=1,mo_tot_num
! mo_cusp_rescale(i) = dsqrt(mo_fitcusp_normalization_before(i) / mo_fitcusp_normalization_after(i)) ! mo_cusp_rescale(i) = 1.d0/dsqrt(1.d0 - mo_fitcusp_normalization_before(i) + mo_fitcusp_normalization_after(i))
mo_cusp_rescale(i) = 1.d0/dsqrt(1.d0 - mo_fitcusp_normalization_before(i) + mo_fitcusp_normalization_after(i)) ! enddo
enddo ! else
else ! mo_cusp_rescale = 1.d0
mo_cusp_rescale = 1.d0 ! endif
endif mo_cusp_rescale = 1.d0
END_PROVIDER END_PROVIDER