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Working on factor_en.
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@ -2240,11 +2240,11 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
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*** Get
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en);
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qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en, int64_t* size_max);
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#+end_src
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en)
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qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en, int64_t* size_max)
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{
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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return QMCKL_NULL_CONTEXT;
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@ -2258,7 +2258,9 @@ qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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assert (ctx != NULL);
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memcpy(factor_en, ctx->jastrow.factor_en, ctx->electron.walk_num*sizeof(double));
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int64_t sze=ctx->electron.walk_num;
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memcpy(factor_en, ctx->jastrow.factor_en, sze*sizeof(double));
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(*size_max)=sze;
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return QMCKL_SUCCESS;
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return QMCKL_SUCCESS;
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}
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}
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@ -2359,7 +2361,7 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
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integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
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integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
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integer*8 , intent(in) :: type_nucl_vector(nucl_num)
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integer*8 , intent(in) :: type_nucl_vector(nucl_num)
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double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
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double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
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double precision , intent(in) :: en_distance_rescaled(walk_num, nucl_num, elec_num)
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double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
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double precision , intent(out) :: factor_en(walk_num)
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double precision , intent(out) :: factor_en(walk_num)
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integer*8 :: i, a, p, ipar, nw
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integer*8 :: i, a, p, ipar, nw
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@ -2397,18 +2399,18 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
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do nw =1, walk_num
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do nw =1, walk_num
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do a = 1, nucl_num
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do a = 1, nucl_num
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do i = 1, elec_num
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do i = 1, elec_num
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x = en_distance_rescaled(nw, a, i)
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x = en_distance_rescaled(i, a, nw)
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power_ser = 0.0d0
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power_ser = 0.0d0
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do p = 2, aord_num
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do p = 2, aord_num
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x = x * en_distance_rescaled(nw, a, i)
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x = x * en_distance_rescaled(i, a, nw)
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power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x
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power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x
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end do
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end do
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factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * &
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factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * &
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en_distance_rescaled(nw, a, i) / &
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en_distance_rescaled(i, a, nw) / &
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(1.0d0 + aord_vector(2, type_nucl_vector(a)) * &
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(1.0d0 + aord_vector(2, type_nucl_vector(a)) * &
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en_distance_rescaled(nw, a, i)) &
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en_distance_rescaled(i, a, nw)) &
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+ power_ser
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+ power_ser
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end do
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end do
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@ -2464,7 +2466,7 @@ end function qmckl_compute_factor_en_f
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integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
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integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
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integer (c_int64_t) , intent(in) , value :: aord_num
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integer (c_int64_t) , intent(in) , value :: aord_num
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real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
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real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
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real (c_double ) , intent(in) :: en_distance_rescaled(walk_num, nucl_num, elec_num)
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real (c_double ) , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
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real (c_double ) , intent(out) :: factor_en(walk_num)
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real (c_double ) , intent(out) :: factor_en(walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_en_f
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integer(c_int32_t), external :: qmckl_compute_factor_en_f
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@ -2515,7 +2517,8 @@ print("factor_en :",factor_en)
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assert(qmckl_jastrow_provided(context));
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assert(qmckl_jastrow_provided(context));
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double factor_en[walk_num];
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double factor_en[walk_num];
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rc = qmckl_get_jastrow_factor_en(context, factor_en);
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size_max=0;
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rc = qmckl_get_jastrow_factor_en(context, factor_en,&size_max);
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// calculate factor_en
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// calculate factor_en
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assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
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assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
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@ -2657,8 +2660,8 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
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integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
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integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
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integer*8 , intent(in) :: type_nucl_vector(nucl_num)
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integer*8 , intent(in) :: type_nucl_vector(nucl_num)
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double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
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double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
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double precision , intent(in) :: en_distance_rescaled(walk_num, elec_num, nucl_num)
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double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
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double precision , intent(in) :: en_distance_rescaled_deriv_e(walk_num, 4, elec_num, nucl_num)
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double precision , intent(in) :: en_distance_rescaled_deriv_e(4, elec_num, nucl_num, walk_num)
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double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
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double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
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integer*8 :: i, a, p, ipar, nw, ii
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integer*8 :: i, a, p, ipar, nw, ii
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