==============================================================================================================================
| 1981 | }} |
| 1982 | //============================================================================================================================== |
| 1983 | void getCD( |
| 1984 | py::detail::unchecked_mutable_reference<double, 5> &CDevX_mu, |
| 1985 | py::detail::unchecked_mutable_reference<double, 5> &CDevY_mu, |
| 1986 | py::detail::unchecked_mutable_reference<double, 5> &CDevZ_mu, |
| 1987 | double* prCofDX, |
| 1988 | double* prCofDY, |
| 1989 | double* prCofDZ, |
| 1990 | py::detail::unchecked_mutable_reference<double, 4> &C_mu, |
| 1991 | double* preCoef, |
| 1992 | double* x, |
| 1993 | double* y, |
| 1994 | double* z, |
| 1995 | double* r2, |
| 1996 | double* weights, |
| 1997 | double* bOa, |
| 1998 | double* aOa, |
| 1999 | double* exes, |
| 2000 | int totalAN, |
| 2001 | int Asize, |
| 2002 | int Ns, |
| 2003 | int Ntypes, |
| 2004 | int lMax, |
| 2005 | int posI, |
| 2006 | int posAtomI, |
| 2007 | int typeJ, |
| 2008 | const vector<int> &indices, |
| 2009 | bool attach, |
| 2010 | bool return_derivatives) { |
| 2011 | if (Asize == 0) { |
| 2012 | return; |
| 2013 | } |
| 2014 | double sumMe = 0; int NsNs = Ns*Ns; int LNsNs; |
| 2015 | int LNs; |
| 2016 | double preExp; |
| 2017 | double preVal; |
| 2018 | double preValX; |
| 2019 | double preValY; |
| 2020 | double preValZ; |
| 2021 | |
| 2022 | double preVal1; |
| 2023 | double preVal2; |
| 2024 | double preVal3; |
| 2025 | |
| 2026 | double preValX1; |
| 2027 | double preValY1; |
| 2028 | double preValZ1; |
| 2029 | |
| 2030 | double preValX2; |
| 2031 | double preValY2; |
| 2032 | double preValZ2; |
| 2033 | |
| 2034 | double preValX3; |
| 2035 | double preValY3; |
| 2036 | double preValZ3; |
| 2037 | double* preExponentArray = (double*) malloc(Ns*Asize*sizeof(double)); |
| 2038 | |
| 2039 | // l=0------------------------------------------------------------------------------------------------- |
| 2040 | int shift = 0; |