mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-25 06:31:45 +02:00
Fixed sign error in jastrow gradient
This commit is contained in:
parent
04d599649b
commit
5c019b06e3
@ -2771,20 +2771,20 @@ integer function qmckl_compute_jastrow_champ_factor_ee_gl_doc_f( &
|
||||
do nw =1, walk_num
|
||||
factor_ee_gl(:,:,nw) = 0.0d0
|
||||
|
||||
do i = 1, elec_num
|
||||
do j = 1, elec_num
|
||||
if (j==i) cycle
|
||||
do i = 1, elec_num
|
||||
if (i == j) cycle
|
||||
|
||||
x = ee_distance_rescaled(j,i,nw)
|
||||
x = ee_distance_rescaled(i,j,nw)
|
||||
|
||||
denom = 1.0d0 + b_vector(2) * x
|
||||
invdenom = 1.0d0 / denom
|
||||
invdenom2 = invdenom * invdenom
|
||||
|
||||
dx(1) = ee_distance_rescaled_gl(1, j, i, nw)
|
||||
dx(2) = ee_distance_rescaled_gl(2, j, i, nw)
|
||||
dx(3) = ee_distance_rescaled_gl(3, j, i, nw)
|
||||
dx(4) = ee_distance_rescaled_gl(4, j, i, nw)
|
||||
dx(1) = ee_distance_rescaled_gl(1, i, j, nw)
|
||||
dx(2) = ee_distance_rescaled_gl(2, i, j, nw)
|
||||
dx(3) = ee_distance_rescaled_gl(3, i, j, nw)
|
||||
dx(4) = ee_distance_rescaled_gl(4, i, j, nw)
|
||||
|
||||
grad_c2 = dx(1)*dx(1) + dx(2)*dx(2) + dx(3)*dx(3)
|
||||
|
||||
@ -2855,20 +2855,20 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc(
|
||||
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* dxj = &ee_distance_rescaled_gl[4*elec_num*(j+nw*elec_num)];
|
||||
const double* xj = &ee_distance_rescaled [ elec_num*(j+nw*elec_num)];
|
||||
|
||||
for (int i = 0; i < elec_num; ++i) {
|
||||
if (j == i) continue;
|
||||
|
||||
double x = xj[j];
|
||||
double x = xj[i];
|
||||
|
||||
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* restrict dx = dxj + 4*i;
|
||||
|
||||
const double grad_c2 = dx[0]*dx[0] + dx[1]*dx[1] + dx[2]*dx[2];
|
||||
|
||||
@ -3045,16 +3045,16 @@ def make_dist_deriv(elec_coord):
|
||||
for i in range(elec_num):
|
||||
for j in range(elec_num):
|
||||
rij = np.linalg.norm(elec_coord[i] - elec_coord[j])
|
||||
rijm = np.linalg.norm(elec_coord[i] - elec_coord[j]+np.array((dx,0.,0.)))
|
||||
rijp = np.linalg.norm(elec_coord[i] - elec_coord[j]-np.array((dx,0.,0.)))
|
||||
rijm = np.linalg.norm(elec_coord[i]+np.array((dx,0.,0.)) - elec_coord[j])
|
||||
rijp = np.linalg.norm(elec_coord[i]-np.array((dx,0.,0.)) - elec_coord[j])
|
||||
elec_dist_d[0, i, j] = (rijp-rijm)/(2.*dx)
|
||||
elec_dist_d[3, i, j] = (rijp+rijm-2.*rij)/(dx**2)
|
||||
rijm = np.linalg.norm(elec_coord[i] - elec_coord[j]+np.array((0.,dx,0.)))
|
||||
rijp = np.linalg.norm(elec_coord[i] - elec_coord[j]-np.array((0.,dx,0.)))
|
||||
rijm = np.linalg.norm(elec_coord[i]+np.array((0.,dx,0.)) - elec_coord[j])
|
||||
rijp = np.linalg.norm(elec_coord[i]-np.array((0.,dx,0.)) - elec_coord[j])
|
||||
elec_dist_d[1, i, j] = (rijp-rijm)/(2.*dx)
|
||||
elec_dist_d[3, i, j] += (rijp+rijm-2.*rij)/(dx**2)
|
||||
rijm = np.linalg.norm(elec_coord[i] - elec_coord[j]+np.array((0.,0.,dx)))
|
||||
rijp = np.linalg.norm(elec_coord[i] - elec_coord[j]-np.array((0.,0.,dx)))
|
||||
rijm = np.linalg.norm(elec_coord[i]+np.array((0.,0.,dx)) - elec_coord[j])
|
||||
rijp = np.linalg.norm(elec_coord[i]-np.array((0.,0.,dx)) - elec_coord[j])
|
||||
elec_dist_d[2, i, j] = (rijp-rijm)/(2.*dx)
|
||||
elec_dist_d[3, i, j] += (rijp+rijm-2.*rij)/(dx**2)
|
||||
return elec_dist_d
|
||||
@ -3068,7 +3068,7 @@ def func(elec_coord):
|
||||
for i in range(elec_num):
|
||||
rij_inv = 1.0 / elec_dist[i, j]
|
||||
for ii in range(3):
|
||||
elec_dist_gl[ii, i, j] = (elec_coord[j][ii] - elec_coord[i][ii]) * rij_inv
|
||||
elec_dist_gl[ii, i, j] = (elec_coord[i][ii] - elec_coord[j][ii]) * rij_inv
|
||||
elec_dist_gl[3, i, j] = 2.0 * rij_inv
|
||||
elec_dist_gl[:, j, j] = 6.0
|
||||
|
||||
@ -3134,9 +3134,9 @@ print("factor_ee_gl[3][0]:",factor_ee_gl[3][0])
|
||||
: asym_one : 0.43340325572525706
|
||||
: asymp_jasb[0] : 0.31567342786262853
|
||||
: asymp_jasb[1] : 0.5323750557252571
|
||||
: factor_ee_gl[0][0]: 0.16364894652107934
|
||||
: factor_ee_gl[1][0]: -0.6927548119830084
|
||||
: factor_ee_gl[2][0]: 0.073267755223968
|
||||
: factor_ee_gl[0][0]: -0.16364894652107934
|
||||
: factor_ee_gl[1][0]: 0.6927548119830084
|
||||
: factor_ee_gl[2][0]: -0.073267755223968
|
||||
: factor_ee_gl[3][0]: 1.5111672803213185
|
||||
|
||||
|
||||
@ -3149,14 +3149,14 @@ double factor_ee_gl[walk_num][4][elec_num];
|
||||
rc = qmckl_get_jastrow_champ_factor_ee_gl(context, &(factor_ee_gl[0][0][0]),walk_num*4*elec_num);
|
||||
|
||||
// check factor_ee_gl
|
||||
printf("%f %f\n", factor_ee_gl[0][0][0], 0.16364894652107934);
|
||||
assert(fabs(factor_ee_gl[0][0][0]-0.16364894652107934) < 1.e-12);
|
||||
printf("%f %f\n", factor_ee_gl[0][0][0], -0.16364894652107934);
|
||||
assert(fabs(factor_ee_gl[0][0][0]+0.16364894652107934) < 1.e-12);
|
||||
|
||||
printf("%f %f\n", factor_ee_gl[0][1][0],-0.6927548119830084 );
|
||||
assert(fabs(factor_ee_gl[0][1][0]+0.6927548119830084 ) < 1.e-12);
|
||||
printf("%f %f\n", factor_ee_gl[0][1][0], 0.6927548119830084 );
|
||||
assert(fabs(factor_ee_gl[0][1][0]-0.6927548119830084 ) < 1.e-12);
|
||||
|
||||
printf("%f %f\n", factor_ee_gl[0][2][0], 0.073267755223968 );
|
||||
assert(fabs(factor_ee_gl[0][2][0]-0.073267755223968 ) < 1.e-12);
|
||||
printf("%f %f\n", factor_ee_gl[0][2][0],-0.073267755223968 );
|
||||
assert(fabs(factor_ee_gl[0][2][0]+0.073267755223968 ) < 1.e-12);
|
||||
|
||||
printf("%f %f\n", factor_ee_gl[0][3][0], 1.5111672803213185 );
|
||||
assert(fabs(factor_ee_gl[0][3][0]-1.5111672803213185 ) < 1.e-12);
|
||||
|
Loading…
Reference in New Issue
Block a user