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Fix bug in fast AOs
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@ -5305,12 +5305,12 @@ qmckl_compute_ao_vgl_hpc (
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double s6_ = 0.;
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double s6_ = 0.;
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for (int idx=0 ; idx<nidx ; ++idx) {
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for (int idx=0 ; idx<nidx ; ++idx) {
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const double v = c_[idx] * exp(-ar2[idx]);
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const double v = c_[idx] * exp(-ar2[idx]);
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const double x = v*expo_[idx];
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s1_ += v;
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s1_ += v;
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s6_ -= v*expo_[idx];
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s6_ -= x;
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s5_ += ar2[idx];
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s5_ += x*(4.0*ar2[idx]-6.0);
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}
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}
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s6_ += s6_;
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s6_ += s6_;
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s5_ = 2.0*s5_ + 3.0*s6_;
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const double s1 = s1_;
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const double s1 = s1_;
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const double s2 = s6_*x;
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const double s2 = s6_*x;
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const double s3 = s6_*y;
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const double s3 = s6_*y;
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@ -1053,7 +1053,25 @@ qmckl_trexio_read_mo_X(qmckl_context context, trexio_t* const file)
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* Read everything
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* Read everything
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#+begin_src c :tangle (eval h_func)
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#+begin_src c :tangle (eval h_func)
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qmckl_exit_code qmckl_trexio_read(const qmckl_context context, const char* file_name);
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qmckl_exit_code
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qmckl_trexio_read(const qmckl_context context,
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const char* file_name);
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_trexio_read &
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(context, file_name) &
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bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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character(c_char ) , intent(in) :: file_name(*)
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end function qmckl_trexio_read
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end interface
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#+end_src
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#+end_src
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#+begin_src c :tangle (eval c)
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#+begin_src c :tangle (eval c)
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