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Fix factor_en_deriv_e.
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@ -2534,11 +2534,11 @@ assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
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*** Get
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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_deriv_e(qmckl_context context, double* const factor_en_deriv_e);
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qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, double* const factor_en_deriv_e, int64_t* size_max);
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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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qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, double* const factor_en_deriv_e)
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qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, double* const factor_en_deriv_e, int64_t* size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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@ -2554,6 +2554,7 @@ qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, doubl
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int64_t sze = ctx->electron.walk_num * 4 * ctx->electron.num;
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memcpy(factor_en_deriv_e, ctx->jastrow.factor_en_deriv_e, sze*sizeof(double));
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(*size_max) = sze;
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return QMCKL_SUCCESS;
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}
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@ -2703,7 +2704,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
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do nw =1, walk_num
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do a = 1, nucl_num
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do i = 1, elec_num
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x = en_distance_rescaled(nw, i, a)
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x = en_distance_rescaled(i,a,nw)
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if(abs(x) < 1.0d-18) continue
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power_ser_g = 0.0d0
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den = 1.0d0 + aord_vector(2, type_nucl_vector(a)) * x
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@ -2713,20 +2714,20 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
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xinv = 1.0d0 / x
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do ii = 1, 4
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dx(ii) = en_distance_rescaled_deriv_e(nw, ii, i, a)
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dx(ii) = en_distance_rescaled_deriv_e(ii,i,a,nw)
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end do
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lap1 = 0.0d0
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lap2 = 0.0d0
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lap3 = 0.0d0
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do ii = 1, 3
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x = en_distance_rescaled(nw, i, a)
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x = en_distance_rescaled(i, a, nw)
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do p = 2, aord_num
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y = p * aord_vector(p + 1, type_nucl_vector(a)) * x
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power_ser_g(ii) = power_ser_g(ii) + y * dx(ii)
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lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
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lap2 = lap2 + y
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x = x * en_distance_rescaled(nw, i, a)
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x = x * en_distance_rescaled(i, a, nw)
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end do
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lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
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@ -2920,7 +2921,8 @@ assert(qmckl_jastrow_provided(context));
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// calculate factor_en_deriv_e
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double factor_en_deriv_e[walk_num][4][elec_num];
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rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
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size_max=0;
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rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]),&size_max);
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// check factor_en_deriv_e
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assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
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