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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00

Bug in J_gl

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

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

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@ -564,6 +564,21 @@ qmckl_get_electron_coord (const qmckl_context context,
} }
#+end_src #+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 ** Test
#+begin_src python :results output :exports none #+begin_src python :results output :exports none

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