TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-08-17 02:41:43 +02:00
Code Issues Projects Releases Wiki Activity

Test added for een_rescale_e_deriv_e.

Browse Source
This commit is contained in:
v1j4y 2021-09-22 11:42:45 +02:00
parent 3fcccef686
commit 06c02101e4
1 changed files with 59 additions and 24 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

83
org/qmckl_jastrow.org
View File

@ -2530,7 +2530,7 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context)
return QMCKL_SUCCESS;
}
#+end_src
*** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_en_deriv_e
@ -3142,9 +3142,10 @@ assert(fabs(een_rescaled_e[0][1][5][2]-0.3424402276009091) < 1.e-12);
** Electron-electron rescaled distances for each order and derivatives
~een_rescaled_e~ stores the table of the rescaled distances between all
pairs of electrons and raised to the power \(p\) defined by ~cord_num~.
Here we take its derivatives required for the een jastrow.
~een_rescaled_e_deriv_e~ stores the table of the derivatives of the
rescaled distances between all pairs of electrons and raised to the
power \(p\) defined by ~cord_num~. Here we take its derivatives
required for the een jastrow.
TODO: write formulae
@ -3414,6 +3415,16 @@ for i in range(elec_num):
for j in range(elec_num):
elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j])
elec_dist_deriv_e = np.zeros(shape=(4,elec_num, elec_num),dtype=float)
for j in range(elec_num):
for i in range(elec_num):
rij_inv = 1.0 / elec_dist[i, j]
for ii in range(3):
elec_dist_deriv_e[ii, i, j] = -(elec_coord[j][ii] - elec_coord[i][ii]) * rij_inv
elec_dist_deriv_e[3, i, j] = 2.0 * rij_inv
elec_dist_deriv_e[:, j, j] = 0.0
kappa = 1.0
een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float)
@ -3441,25 +3452,49 @@ for l in range(1,cord_num+1):
een_rescaled_e[j, i, l] = x
k = k + 1
print(" een_rescaled_e[0, 2, 1] = ",een_rescaled_e[0, 2, 1])
print(" een_rescaled_e[0, 3, 1] = ",een_rescaled_e[0, 3, 1])
print(" een_rescaled_e[0, 4, 1] = ",een_rescaled_e[0, 4, 1])
print(" een_rescaled_e[1, 3, 2] = ",een_rescaled_e[1, 3, 2])
print(" een_rescaled_e[1, 4, 2] = ",een_rescaled_e[1, 4, 2])
print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2])
een_rescaled_e_deriv_e = np.zeros(shape=(elec_num,4,elec_num,cord_num+1),dtype=float)
for l in range(0,cord_num+1):
kappa_l = -1.0 * kappa * l
for j in range(0,elec_num):
for i in range(0,elec_num):
for ii in range(0,4):
een_rescaled_e_deriv_e[i,ii,j,l] = kappa_l * elec_dist_deriv_e[ii,i,j]
een_rescaled_e_deriv_e[i,3,j,l] = een_rescaled_e_deriv_e[i,3,j,l] + \
een_rescaled_e_deriv_e[i,0,j,l] * een_rescaled_e_deriv_e[i,0,j,l] + \
een_rescaled_e_deriv_e[i,1,j,l] * een_rescaled_e_deriv_e[i,1,j,l] + \
een_rescaled_e_deriv_e[i,2,j,l] * een_rescaled_e_deriv_e[i,2,j,l]
for ii in range(0,4):
een_rescaled_e_deriv_e[i,ii,j,l] = een_rescaled_e_deriv_e[i,ii,j,l] * een_rescaled_e[i,j,l]
print(" een_rescaled_e_deriv_e[1, 1, 3, 1] = ",een_rescaled_e_deriv_e[0, 0, 2, 1])
print(" een_rescaled_e_deriv_e[1, 1, 4, 1] = ",een_rescaled_e_deriv_e[0, 0, 3, 1])
print(" een_rescaled_e_deriv_e[1, 1, 5, 1] = ",een_rescaled_e_deriv_e[0, 0, 4, 1])
print(" een_rescaled_e_deriv_e[2, 1, 4, 2] = ",een_rescaled_e_deriv_e[1, 0, 3, 2])
print(" een_rescaled_e_deriv_e[2, 1, 5, 2] = ",een_rescaled_e_deriv_e[1, 0, 4, 2])
print(" een_rescaled_e_deriv_e[2, 1, 6, 2] = ",een_rescaled_e_deriv_e[1, 0, 5, 2])
#+end_src
#+RESULTS:
: een_rescaled_e[0, 2, 1] = 0.08084493981483197
: een_rescaled_e[0, 3, 1] = 0.1066745707571846
: een_rescaled_e[0, 4, 1] = 0.017542731694647366
: een_rescaled_e[1, 3, 2] = 0.02214680362033448
: een_rescaled_e[1, 4, 2] = 0.0005700154999202759
: een_rescaled_e[1, 5, 2] = 0.3424402276009091
: een_rescaled_e_deriv_e[1, 1, 3, 1] = 0.05991352796887283
: een_rescaled_e_deriv_e[1, 1, 4, 1] = 0.011714035071545248
: een_rescaled_e_deriv_e[1, 1, 5, 1] = 0.00441398875758468
: een_rescaled_e_deriv_e[2, 1, 4, 2] = 0.013553180060167595
: een_rescaled_e_deriv_e[2, 1, 5, 2] = 0.00041342909359870457
: een_rescaled_e_deriv_e[2, 1, 6, 2] = 0.5880599146214673
#+begin_src c :tangle (eval c_test)
//assert(qmckl_electron_provided(context));
double een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][(cord_num + 1)];
rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deriv_e[0][0][0][0][0]));
// value of (0,0,0,2,1)
assert(fabs(een_rescaled_e_deriv_e[0][0][0][2][1] + 0.05991352796887283 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][0][0][3][1] + 0.011714035071545248 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][0][0][4][1] + 0.00441398875758468 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][1][0][3][2] + 0.013553180060167595 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][1][0][4][2] + 0.00041342909359870457) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][1][0][5][2] + 0.5880599146214673 ) < 1.e-12);
#+end_src
** Electron-nucleus rescaled distances for each order
@ -4092,15 +4127,15 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
//double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)];
//rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]));
double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)];
rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]));
//printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]);
//printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]);
//printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]);
//printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]);
//printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]);
//printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]);
printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]);
printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]);
printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]);
printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]);
printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]);
printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]);
// value of (0,2,1)
//assert(fabs(een_rescaled_n_deriv_e[0][2][0][1]-0.10612983920006765) < 1.e-12);
//assert(fabs(een_rescaled_n_deriv_e[0][3][0][1]-0.135652809635553) < 1.e-12);