TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Code Issues Projects Releases Wiki Activity

Added missing provider calls for ee_pot and en_pot. #41

Browse Source
This commit is contained in:
v1j4y 2021-10-15 13:48:48 +02:00
parent 4167f2a1c1
commit fade372e02
2 changed files with 9 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
org/qmckl_electron.org
View File

@ -201,7 +201,7 @@ if ( (ctx->electron.uninitialized & mask) != 0) {
return NULL;
}
#+end_src
*** Number of electrons
#+begin_src c :comments org :tangle (eval h_func) :exports none
@ -1641,6 +1641,9 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
qmckl_exit_code rc = qmckl_provide_ee_distance(context);
if (rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->electron.ee_pot_date) {
@ -1721,7 +1724,6 @@ integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
info = QMCKL_INVALID_ARG_3
return
endif
print *,"In calc ee_pot\n"
ee_pot = 0.0d0
do nw=1,walk_num
@ -2673,6 +2675,9 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
qmckl_exit_code rc = qmckl_provide_en_distance(context);
if (rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->electron.en_pot_date) {

4
org/qmckl_local_energy.org
View File

@ -957,9 +957,9 @@ integer function qmckl_compute_potential_energy_f(context, walk_num, &
return
endif
e_pot = 0.0d0 !+ repulsion
e_pot = 0.0d0 + repulsion
do iwalk = 1, walk_num
e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) !+ en_pot(iwalk)
e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) + en_pot(iwalk)
end do
end function qmckl_compute_potential_energy_f