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qmckl_compute_jastrow_champ_factor_ee_gl_hpc
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Anthony Scemama 2023-05-24 11:32:23 +02:00
parent 7987d6a18a
commit 04d599649b
1 changed files with 41 additions and 61 deletions
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org/qmckl_jastrow_champ.org
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@ -2852,74 +2852,54 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc(
} }
for (int nw = 0; nw < walk_num; ++nw) { memset(factor_ee_gl, 0, elec_num*4*walk_num*sizeof(double));
for (int ii = 0; ii < 4; ++ii) {
for (int j = 0; j < elec_num; ++j) {
factor_ee_gl[j + ii * elec_num + nw * elec_num * 4] = 0.0;
}
}
}
const double third = 1.0 / 3.0;
for (int nw = 0; nw < walk_num; ++nw) { for (int nw = 0; nw < walk_num; ++nw) {
for (int i = 0; i < elec_num; ++i) { for (int i = 0; i < elec_num; ++i) {
const double* dxj = &ee_distance_rescaled_gl[4*elec_num*(i+nw*elec_num)];
const double* xj = &ee_distance_rescaled [ elec_num*(i+nw*elec_num)];
for (int j = 0; j < elec_num; ++j) { for (int j = 0; j < elec_num; ++j) {
const double x0 = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; if (j == i) continue;
if (fabs(x0) < 1.0e-18) continue;
double spin_fact = 1.0;
const double den = 1.0 + b_vector[1] * x0;
const double invden = 1.0 / den;
const double invden2 = invden * invden;
const double invden3 = invden2 * invden;
const double xinv = 1.0 / (x0 + 1.0e-18);
double dx[4]; double x = xj[j];
dx[0] = ee_distance_rescaled_gl[0 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
dx[1] = ee_distance_rescaled_gl[1 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
dx[2] = ee_distance_rescaled_gl[2 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
dx[3] = ee_distance_rescaled_gl[3 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) { const double denom = 1.0 + b_vector[1]*x;
spin_fact = 0.5; const double invdenom = 1.0 / denom;
const double invdenom2 = invdenom * invdenom;
const double* restrict dx = dxj + 4*j;
const double grad_c2 = dx[0]*dx[0] + dx[1]*dx[1] + dx[2]*dx[2];
double f =
(i < up_num && j < up_num ) || (i >= up_num && j >= up_num) ?
0.5 * b_vector[0] * invdenom2 : b_vector[0] * invdenom2;
double * restrict factor_ee_gl_0 = &(factor_ee_gl[nw*elec_num*4]);
double * restrict factor_ee_gl_1 = factor_ee_gl_0 + elec_num;
double * restrict factor_ee_gl_2 = factor_ee_gl_1 + elec_num;
double * restrict factor_ee_gl_3 = factor_ee_gl_2 + elec_num;
factor_ee_gl_0[i] += f*dx[0];
factor_ee_gl_1[i] += f*dx[1];
factor_ee_gl_2[i] += f*dx[2];
factor_ee_gl_3[i] += f*(dx[3] - 2.*b_vector[1]*grad_c2*invdenom);
double kf=2.0;
double x1 = x;
x = 1.0;
for (int k=2 ; k<= bord_num ; ++k) {
f = b_vector[k] * kf * x;
factor_ee_gl_0[i] += f*x1*dx[0];
factor_ee_gl_1[i] += f*x1*dx[1];
factor_ee_gl_2[i] += f*x1*dx[2];
factor_ee_gl_3[i] += f*(x1*dx[3] + (kf-1.)*grad_c2);
x *= x1;
kf += 1.;
} }
double lap1 = 0.0;
double lap2 = 0.0;
double lap3 = 0.0;
double pow_ser_g[3] = {0., 0., 0.};
for (int ii = 0; ii < 3; ++ii) {
double x = x0;
if (fabs(x) < 1.0e-18) continue;
for (int p = 2; p < bord_num+1; ++p) {
const double y = p * b_vector[(p-1) + 1] * x;
pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii];
lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii];
lap2 = lap2 + y;
x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
}
lap3 = lap3 - 2.0 * b_vector[1] * dx[ii] * dx[ii];
factor_ee_gl[i + ii * elec_num + nw * elec_num * 4 ] += \
+ spin_fact * b_vector[0] * dx[ii] * invden2 \
+ pow_ser_g[ii] ;
}
int ii = 3;
lap2 = lap2 * dx[ii] * third;
lap3 = lap3 + den * dx[ii];
lap3 = lap3 * (spin_fact * b_vector[0] * invden3);
factor_ee_gl[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3;
} }
} }
} }