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Anthony Scemama 2021-06-14 12:53:38 +02:00
parent 4bcb9b980c
commit 0db9c6009d
1 changed files with 36 additions and 1 deletions
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@ -1331,6 +1331,7 @@ end function test_qmckl_ao_gaussian_vgl
** TODO General functions for Slater basis functions ** TODO General functions for Slater basis functions
** TODO General functions for Radial functions on a grid ** TODO General functions for Radial functions on a grid
** Computation of primitives ** Computation of primitives
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
@ -1632,7 +1633,7 @@ print ( "[39][4][1][15] : %e"% lf(a,x,y))
*** Test *** Test
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test) :exports none
#define walk_num chbrclf_walk_num #define walk_num chbrclf_walk_num
#define elec_num chbrclf_elec_num #define elec_num chbrclf_elec_num
#define prim_num chbrclf_prim_num #define prim_num chbrclf_prim_num
@ -1675,6 +1676,40 @@ assert( fabs(prim_vgl[39][4][1][15] - ( 7.5174404780004771E-003)) < 1.e-14 );
#+end_src #+end_src
*** Ideas for improvement
#+begin_src c
// m : walkers
// j : electrons
// l : primitives
k=0;
for (m=0 ; m<walk_num ; ++m) {
for (j=0 ; j<elec_num ; ++j) {
for (i=0 ; i<nucl_num ; ++i) {
r2 = nucl_elec_dist[i][j];
if (r2 < nucl_radius2[i]) {
for (l=0 ; l<prim_num ; ++l) {
tmp[k].i = i;
tmp[k].j = j;
tmp[k].m = m;
tmp[k].ar2 = -expo[l] *r2;
++k;
}
}
}
}
}
// sort(tmp) in increasing ar2;
// Identify first ar2 above numerical accuracy threshold
// Compute vectorized exponentials on significant values
#+end_src
* Polynomial part * Polynomial part
** General functions for Powers of $x-X_i$ ** General functions for Powers of $x-X_i$
:PROPERTIES: :PROPERTIES: