mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-25 06:31:45 +02:00
Rewrote
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
This commit is contained in:
parent
7987d6a18a
commit
04d599649b
@ -2852,74 +2852,54 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc(
|
||||
}
|
||||
|
||||
|
||||
for (int nw = 0; nw < walk_num; ++nw) {
|
||||
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;
|
||||
memset(factor_ee_gl, 0, elec_num*4*walk_num*sizeof(double));
|
||||
|
||||
for (int nw = 0; nw < walk_num; ++nw) {
|
||||
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) {
|
||||
const double x0 = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
|
||||
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);
|
||||
if (j == i) continue;
|
||||
|
||||
double dx[4];
|
||||
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];
|
||||
double x = xj[j];
|
||||
|
||||
if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) {
|
||||
spin_fact = 0.5;
|
||||
const double denom = 1.0 + b_vector[1]*x;
|
||||
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;
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
|
Loading…
Reference in New Issue
Block a user