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Added tests for ee_pot and en_pot. #41

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v1j4y 2021-10-15 13:05:50 +02:00
parent 0928f9ea14
commit 4167f2a1c1
2 changed files with 24 additions and 3 deletions
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15
org/qmckl_electron.org
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@ -1721,6 +1721,7 @@ integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
info = QMCKL_INVALID_ARG_3 info = QMCKL_INVALID_ARG_3
return return
endif endif
print *,"In calc ee_pot\n"
ee_pot = 0.0d0 ee_pot = 0.0d0
do nw=1,walk_num do nw=1,walk_num
@ -1771,6 +1772,12 @@ end function qmckl_compute_ee_potential_f
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test)
double ee_pot[walk_num];
rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
assert (rc == QMCKL_SUCCESS);
#+end_src
** Electron-nucleus distances ** Electron-nucleus distances
*** Get *** Get
@ -2617,7 +2624,7 @@ assert (rc == QMCKL_SUCCESS);
where \(\mathcal{V}_{en}\) is the ~en~ potential, \[r_{iA}\] the ~en~ where \(\mathcal{V}_{en}\) is the ~en~ potential, \[r_{iA}\] the ~en~
distance and \[Z_A\] is the nuclear charge. distance and \[Z_A\] is the nuclear charge.
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
@ -2806,6 +2813,12 @@ end function qmckl_compute_en_potential_f
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test)
double en_pot[walk_num];
rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
assert (rc == QMCKL_SUCCESS);
#+end_src
* End of files :noexport: * End of files :noexport:

12
org/qmckl_local_energy.org
View File

@ -846,6 +846,14 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
NULL); NULL);
} }
rc = qmckl_provide_ee_potential(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_ee_potential",
NULL);
}
rc = qmckl_provide_en_potential(context); rc = qmckl_provide_en_potential(context);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -949,9 +957,9 @@ integer function qmckl_compute_potential_energy_f(context, walk_num, &
return return
endif endif
e_pot = 0.0d0 + repulsion e_pot = 0.0d0 !+ repulsion
do iwalk = 1, walk_num do iwalk = 1, walk_num
e_pot(iwalk) = e_pot(iwalk) + en_pot(iwalk) + ee_pot(iwalk) e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) !+ en_pot(iwalk)
end do end do
end function qmckl_compute_potential_energy_f end function qmckl_compute_potential_energy_f