LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-26 02:04:45 +02:00
Code Releases Activity

strange depedency between ao_two_e_ints and mo_basis

Browse Source
This commit is contained in:
eginer 2025-04-25 12:36:38 +02:00
parent 77bc5143f5
commit 97d041b17f
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/ao_two_e_ints/cholesky.irp.f
View File

@ -24,7 +24,7 @@ end
read(iunit) cholesky_ao$_erf_num read(iunit) cholesky_ao$_erf_num
close(iunit) close(iunit)
else else
cholesky_ao$_erf_num = cholesky_ao$_erf_cart_num cholesky_ao$_erf_num = cholesky_ao_cart$_erf_num
endif endif
END_PROVIDER END_PROVIDER
@ -87,7 +87,7 @@ BEGIN_PROVIDER [ double precision, cholesky_ao$_erf_transp, (cholesky_ao$_erf_nu
print *, irp_here, ': Allocation failed' print *, irp_here, ': Allocation failed'
endif endif
call dgemm('T','N', ao_cart_num*cholesky_ao$_erf_num, ao_num, ao_cart_num, 1.d0, & call dgemm('T','N', ao_cart_num*cholesky_ao$_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$_erf_num) 0.d0, X, ao_cart_num*cholesky_ao$_erf_num)
call dgemm('T','N', cholesky_ao$_erf_num*ao_num, ao_num, ao_cart_num, 1.d0, & call dgemm('T','N', cholesky_ao$_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, & X, ao_cart_num, ao_cart_to_ao_basis_mat_transp, ao_cart_num, 0.d0, &