TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-26 15:12:24 +02:00
Code Issues Projects Releases Wiki Activity

Bug in J_gl

Browse Source
This commit is contained in:
Anthony Scemama 2023-09-14 17:41:45 +02:00
parent 42222f73a5
commit 6939891ac3
3 changed files with 17 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
org/qmckl_context.org
View File

@ -222,7 +222,7 @@ qmckl_context_touch(const qmckl_context context)
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
ctx->electron.walker_old = ctx->electron.walker;
// ctx->electron.walker_old = ctx->electron.walker;
ctx->date += 1UL;
ctx->point.date = ctx-> date;
return QMCKL_SUCCESS;

15
org/qmckl_electron.org
View File

@ -564,6 +564,21 @@ qmckl_get_electron_coord (const qmckl_context context,
}
#+end_src
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
interface
integer(c_int32_t) function qmckl_get_electron_coord(context, transp, coord, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character(c_char) , intent(in) , value :: transp
real(c_double) , intent(in) :: coord(*)
integer (c_int64_t) , intent(in) , value :: size_max
end function
end interface
#+end_src
** Test
#+begin_src python :results output :exports none

2
org/qmckl_jastrow_champ.org
View File

@ -2674,7 +2674,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context)
return rc;
}
ctx->jastrow_champ.factor_ee_date = ctx->date;
ctx->jastrow_champ.factor_ee_gl_date = ctx->date;
}
return QMCKL_SUCCESS;