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strange depedency between ao_two_e_ints and mo_basis

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eginer 2025-04-25 12:36:38 +02:00
parent 77bc5143f5
commit 97d041b17f
1 changed files with 2 additions and 2 deletions
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4
src/ao_two_e_ints/cholesky.irp.f
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@ -24,7 +24,7 @@ end
read(iunit) cholesky_ao$_erf_num
close(iunit)
else
cholesky_ao$_erf_num = cholesky_ao$_erf_cart_num
cholesky_ao$_erf_num = cholesky_ao_cart$_erf_num
endif
END_PROVIDER
@ -87,7 +87,7 @@ BEGIN_PROVIDER [ double precision, cholesky_ao$_erf_transp, (cholesky_ao$_erf_nu
print *, irp_here, ': Allocation failed'
endif
call dgemm('T','N', ao_cart_num*cholesky_ao$_erf_num, ao_num, ao_cart_num, 1.d0, &
cholesky_ao$_erf_cart, ao_cart_num, ao_cart_to_ao_basis_mat_transp, ao_cart_num, &
cholesky_ao_cart$_erf, ao_cart_num, ao_cart_to_ao_basis_mat_transp, ao_cart_num, &
0.d0, X, ao_cart_num*cholesky_ao$_erf_num)
call dgemm('T','N', cholesky_ao$_erf_num*ao_num, ao_num, ao_cart_num, 1.d0, &
X, ao_cart_num, ao_cart_to_ao_basis_mat_transp, ao_cart_num, 0.d0, &