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added the identity matrix in ao_one_e_ints/ao_spherical.irp.f

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eginer 2025-04-16 11:21:10 +02:00
parent 3d4dc2a225
commit 5f1ab387cb
1 changed files with 8 additions and 0 deletions
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8
src/ao_one_e_ints/ao_spherical.irp.f
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@ -13,6 +13,13 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_sphe_num)]
END_DOC END_DOC
integer :: row,col,k,j integer :: row,col,k,j
! !
if (ao_cartesian) then
! Identity matrix
integer :: i
do i=1,ao_sphe_num
ao_cart_to_sphe_coef(i,i) = 1.d0
enddo
else
ao_cart_to_sphe_coef(:,:) = 0.d0 ao_cart_to_sphe_coef(:,:) = 0.d0
row = 1 row = 1
col = 1 col = 1
@ -49,6 +56,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_sphe_num)]
stop 'Error in ao_cart_to_sphe : angular momentum too high' stop 'Error in ao_cart_to_sphe : angular momentum too high'
end select end select
enddo enddo
endif
END_PROVIDER END_PROVIDER