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@ -2154,8 +2154,6 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
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do j = 1, elec_num
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do i = 1, elec_num
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x = ee_distance_rescaled(i,j,nw)
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print *, tmp_kk, x
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tmp_kk = tmp_kk + 1
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if(abs(x) < 1.0d-18) cycle
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pow_ser_g = 0.0d0
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spin_fact = 1.0d0
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@ -2194,7 +2192,9 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
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factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + spin_fact * bord_vector(1) * &
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dx(ii) * invden2 + pow_ser_g(ii)
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print *, tmp_kk, factor_ee_deriv_e(j,ii,nw)
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end do
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tmp_kk = tmp_kk + 1
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ii = 4
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lap2 = lap2 * dx(ii) * third
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@ -2262,7 +2262,7 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
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printf("%d\t\t\%lf\n", tmp_kk, factor_ee_deriv_e[tmp_kk]);
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}
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*/
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printf("%d\n", elec_num);
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third = 1.0 / 3.0;
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for (int nw = 0; nw < walk_num; ++nw) {
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@ -2270,8 +2270,6 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
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for (int i = 0; i < elec_num; ++i) {
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for (int j = 0; j < elec_num; ++j) {
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x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
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printf("%d\t\t\%lf\n", tmp_kk, x);
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tmp_kk = tmp_kk + 1;
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if (fabs(x) < 1.0e-18) continue;
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for (int ii = 0; ii < 3; ++ii){
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pow_ser_g[ii] = 0.0;
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@ -2284,30 +2282,16 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
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xinv = 1.0 / (x + 1.0e-18);
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ipar = 0;
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/* TEST
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dx[0] = ee_distance_rescaled_deriv_e[j + i * elec_num \
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+ 0 \
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+ nw * elec_num * elec_num * 4];
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dx[1] = ee_distance_rescaled_deriv_e[j + i * elec_num \
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+ 1 * elec_num * elec_num \
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+ nw * elec_num * elec_num * 4];
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dx[2] = ee_distance_rescaled_deriv_e[j + i * elec_num \
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+ 2 * elec_num * elec_num \
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+ nw * elec_num * elec_num * 4];
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dx[3] = ee_distance_rescaled_deriv_e[j + i * elec_num \
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+ 3 * elec_num * elec_num \
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+ nw * elec_num * elec_num * 4];
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*/
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dx[0] = ee_distance_rescaled_deriv_e[0 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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dx[1] = ee_distance_rescaled_deriv_e[1 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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dx[2] = ee_distance_rescaled_deriv_e[2 * (walk_num * elec_num * elec_num) \
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dx[2] = ee_distance_rescaled_deriv_e[2 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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dx[3] = ee_distance_rescaled_deriv_e[3 * (walk_num * elec_num * elec_num) \
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dx[3] = ee_distance_rescaled_deriv_e[3 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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@ -2332,16 +2316,18 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
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lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii];
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// IS IT "J" or "I"? I would say "I"
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factor_ee_deriv_e[i + ii * elec_num * elec_num + nw * elec_num * elec_num * 4 ] += \
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factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \
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+ spin_fact * bord_vector[0] * dx[ii] * invden2 \
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+ pow_ser_g[ii] ;
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printf("%d\t%lf\n", tmp_kk, factor_ee_deriv_e[i+ii*elec_num+nw*4*elec_num]);
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}
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tmp_kk = tmp_kk + 1;
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ii = 3;
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lap2 = lap2 * dx[ii] * third;
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lap3 = lap3 + den * dx[ii];
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lap3 = lap3 * (spin_fact * bord_vector[0] * invden3);
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factor_ee_deriv_e[i + ii * elec_num *elec_num + nw * elec_num * elec_num * 4] += lap1 + lap2 + lap3;
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factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3;
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}
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}
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@ -2582,13 +2568,13 @@ double factor_ee_deriv_e[walk_num][4][elec_num];
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rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]),walk_num*4*elec_num);
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// check factor_ee_deriv_e
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/* DELETE FROM HERE
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assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
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TO HERE */
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/* DELETE FROM HERE
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return QMCKL_SUCCESS;
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TO HERE */
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#+end_src
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** Electron-nucleus component \(f_{en}\)
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