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Added dim to factor_een and factor_een_deriv_e.

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v1j4y 2022-02-11 17:35:07 +01:00
parent e2a678cc5c
commit 8ed7a8b672
1 changed files with 10 additions and 6 deletions
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org/qmckl_jastrow.org
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@ -5330,11 +5330,11 @@ assert(fabs(dtmp_c[0][1][0][0][0][0] - 0.237440520852232) < 1e-12);
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_jastrow_factor_een(qmckl_context context, double* const factor_een); qmckl_exit_code qmckl_get_jastrow_factor_een(qmckl_context context, double* const factor_een, int64_t* size_max);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_jastrow_factor_een(qmckl_context context, double* const factor_een) qmckl_exit_code qmckl_get_jastrow_factor_een(qmckl_context context, double* const factor_een, int64_t* size_max)
{ {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -5350,6 +5350,7 @@ qmckl_exit_code qmckl_get_jastrow_factor_een(qmckl_context context, double* cons
int64_t sze = ctx->electron.walk_num * ctx->electron.num; int64_t sze = ctx->electron.walk_num * ctx->electron.num;
memcpy(factor_een, ctx->jastrow.factor_een, sze*sizeof(double)); memcpy(factor_een, ctx->jastrow.factor_een, sze*sizeof(double));
(*size_max)=sze;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -5803,7 +5804,8 @@ print("factor_een:",factor_een)
assert(qmckl_jastrow_provided(context)); assert(qmckl_jastrow_provided(context));
double factor_een[walk_num]; double factor_een[walk_num];
rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0])); size_max=0;
rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),&size_max);
assert(fabs(factor_een[0] + 0.37407972141304213) < 1e-12); assert(fabs(factor_een[0] + 0.37407972141304213) < 1e-12);
#+end_src #+end_src
@ -5817,11 +5819,11 @@ assert(fabs(factor_een[0] + 0.37407972141304213) < 1e-12);
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context, double* const factor_een_deriv_e); qmckl_exit_code qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context, double* const factor_een_deriv_e, int64_t* size_max);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context, double* const factor_een_deriv_e) qmckl_exit_code qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context, double* const factor_een_deriv_e, int64_t* size_max)
{ {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -5837,6 +5839,7 @@ qmckl_exit_code qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context, doub
int64_t sze = ctx->electron.walk_num * ctx->electron.num; int64_t sze = ctx->electron.walk_num * ctx->electron.num;
memcpy(factor_een_deriv_e, ctx->jastrow.factor_een_deriv_e, sze*sizeof(double)); memcpy(factor_een_deriv_e, ctx->jastrow.factor_een_deriv_e, sze*sizeof(double));
(*size_max)=sze;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -6382,7 +6385,8 @@ print("factor_een:",factor_een)
assert(qmckl_jastrow_provided(context)); assert(qmckl_jastrow_provided(context));
double factor_een_deriv_e[walk_num][elec_num]; double factor_een_deriv_e[walk_num][elec_num];
rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0])); size_max=0;
rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0]),&size_max);
assert(fabs(factor_een_deriv_e[0][0] + 0.0005481671107226865) < 1e-12); assert(fabs(factor_een_deriv_e[0][0] + 0.0005481671107226865) < 1e-12);
#+end_src #+end_src