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Merge branch 'master' of github.com:EmielSlootman/qmckl

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Anthony Scemama 2024-12-10 17:38:57 +01:00
commit cc8fb8efa0
1 changed files with 15 additions and 10 deletions
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25
org/qmckl_jastrow_champ_single.org
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@ -5429,8 +5429,8 @@ assert (rc == QMCKL_SUCCESS);
for (int nw = 0; nw < walk_num; nw++) {
for (int i = 0; i < elec_num; i++) {
for (int m = 0; m < 4; m++) {
printf("delta_een_gl[%d][%d][%d] = %f\n", nw, i, m, delta_een_gl[nw][i][m]);
printf("een_gl_[%d][%d][%d] = %f\n", nw, m,i, een_gl_new[nw][m][i]-een_gl_old[nw][m][i]);
//printf("delta_een_gl[%d][%d][%d] = %f\n", nw, i, m, delta_een_gl[nw][i][m]);
//printf("een_gl_[%d][%d][%d] = %f\n", nw, m,i, een_gl_new[nw][m][i]-een_gl_old[nw][m][i]);
assert(fabs((een_gl_new[nw][m][i]- een_gl_old[nw][m][i]) - delta_een_gl[nw][i][m]) < 1.e-12);
@ -5732,6 +5732,9 @@ assert (rc == QMCKL_SUCCESS);
for (int nw = 0; nw < walk_num; nw++) {
for (int i = 0; i < elec_num; i++) {
for (int m = 0; m < 4; m++) {
if (i == 2) continue;
//printf("%f\n", ee_rescaled_gl[nw][2][i][m]);
//printf("%f\n", single_ee_rescaled_gl[nw][i][m]);
assert(fabs(ee_rescaled_gl[nw][2][i][m] - single_ee_rescaled_gl[nw][i][m]) < 1.e-12);
}
@ -6398,8 +6401,7 @@ function qmckl_compute_jastrow_champ_single_ee_gl_doc( &
kf = kf + 1.d0
end do
delta_ee_gl(4,i,nw) = delta_ee_gl(4,i,nw) * 2
end do
end do
@ -6485,7 +6487,7 @@ assert(qmckl_jastrow_champ_provided(context));
rc = qmckl_set_point(context, 'N', elec_num, elec_coord, walk_num*elec_num*3);
assert(rc == QMCKL_SUCCESS);
double ee_gl_old[walk_num][elec_num][4];
double ee_gl_old[walk_num][4][elec_num];
rc = qmckl_get_jastrow_champ_factor_ee_gl(context, &ee_gl_old[0][0][0], walk_num*elec_num*4);
assert (rc == QMCKL_SUCCESS);
@ -6506,14 +6508,17 @@ coords[0][2][2] = new_coords[2];
rc = qmckl_set_point(context, 'N', elec_num, &coords[0][0][0], walk_num*elec_num*3);
assert (rc == QMCKL_SUCCESS);
double ee_gl_new[walk_num][elec_num][4];
double ee_gl_new[walk_num][4][elec_num];
rc = qmckl_get_jastrow_champ_factor_ee_gl(context, &ee_gl_new[0][0][0], walk_num*elec_num*4);
assert (rc == QMCKL_SUCCESS);
for (int nw = 0; nw < walk_num; nw++) {
for (int i = 0; i < elec_num; i++) {
for (int m = 0; m < 4; m++) {
assert(fabs((ee_gl_new[nw][i][m] - ee_gl_new[nw][i][m]) - delta_ee_gl[nw][i][m]) < 1.e-12);
if (i == 2) continue;
//printf("%f\n",(ee_gl_new[nw][m][i] - ee_gl_old[nw][m][i]));
//printf("%f\n",delta_ee_gl[nw][i][m]);
assert(fabs((ee_gl_new[nw][m][i] - ee_gl_old[nw][m][i]) - delta_ee_gl[nw][i][m]) < 1.e-12);
}
}
@ -6904,7 +6909,7 @@ assert(qmckl_jastrow_champ_provided(context));
rc = qmckl_set_point(context, 'N', elec_num, elec_coord, walk_num*elec_num*3);
assert(rc == QMCKL_SUCCESS);
double en_gl_old[walk_num][elec_num][4];
double en_gl_old[walk_num][4][elec_num];
rc = qmckl_get_jastrow_champ_factor_en_gl(context, &en_gl_old[0][0][0], walk_num*elec_num*4);
assert (rc == QMCKL_SUCCESS);
@ -6925,14 +6930,14 @@ coords[0][2][2] = new_coords[2];
rc = qmckl_set_point(context, 'N', elec_num, &coords[0][0][0], walk_num*elec_num*3);
assert (rc == QMCKL_SUCCESS);
double en_gl_new[walk_num][elec_num][4];
double en_gl_new[walk_num][4][elec_num];
rc = qmckl_get_jastrow_champ_factor_en_gl(context, &en_gl_new[0][0][0], walk_num*elec_num*4);
assert (rc == QMCKL_SUCCESS);
for (int nw = 0; nw < walk_num; nw++) {
for (int i = 0; i < elec_num; i++) {
for (int m = 0; m < 4; m++) {
assert(fabs((en_gl_new[nw][i][m] - en_gl_new[nw][i][m]) - delta_en_gl[nw][i][m]) < 1.e-12);
assert(fabs((en_gl_new[nw][m][i] - en_gl_old[nw][m][i]) - delta_en_gl[nw][i][m]) < 1.e-12);
}
}