TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-16 08:00:43 +02:00
Code Issues Projects Releases Wiki Activity

Fix bug in fast AOs

Browse Source
This commit is contained in:
Anthony Scemama 2022-02-17 01:36:45 +01:00
parent cc4d0f62f8
commit 7fe73e0104
2 changed files with 22 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
org/qmckl_ao.org
View File

@ -5305,12 +5305,12 @@ qmckl_compute_ao_vgl_hpc (
double s6_ = 0.; double s6_ = 0.;
for (int idx=0 ; idx<nidx ; ++idx) { for (int idx=0 ; idx<nidx ; ++idx) {
const double v = c_[idx] * exp(-ar2[idx]); const double v = c_[idx] * exp(-ar2[idx]);
const double x = v*expo_[idx];
s1_ += v; s1_ += v;
s6_ -= v*expo_[idx]; s6_ -= x;
s5_ += ar2[idx]; s5_ += x*(4.0*ar2[idx]-6.0);
} }
s6_ += s6_; s6_ += s6_;
s5_ = 2.0*s5_ + 3.0*s6_;
const double s1 = s1_; const double s1 = s1_;
const double s2 = s6_*x; const double s2 = s6_*x;
const double s3 = s6_*y; const double s3 = s6_*y;

20
org/qmckl_trexio.org
View File

@ -1053,7 +1053,25 @@ qmckl_trexio_read_mo_X(qmckl_context context, trexio_t* const file)
* Read everything * Read everything
#+begin_src c :tangle (eval h_func) #+begin_src c :tangle (eval h_func)
qmckl_exit_code qmckl_trexio_read(const qmckl_context context, const char* file_name); qmckl_exit_code
qmckl_trexio_read(const qmckl_context context,
const char* file_name);
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_trexio_read &
(context, file_name) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character(c_char ) , intent(in) :: file_name(*)
end function qmckl_trexio_read
end interface
#+end_src #+end_src
#+begin_src c :tangle (eval c) #+begin_src c :tangle (eval c)