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Added proper tests for ee and en rescaled distances. #17

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vijay gopal chilkuri 2021-06-22 18:26:05 +05:30
parent 45670c83d6
commit fc8cb4a5a8
1 changed files with 75 additions and 63 deletions
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@ -787,7 +787,7 @@ for (int64_t i=0 ; i<3*elec_num ; ++i) {
the dependencies are more recent than the date of the data to the dependencies are more recent than the date of the data to
compute. If it is the case, then the data is recomputed and the compute. If it is the case, then the data is recomputed and the
current date is stored. current date is stored.
** Electron-electron distances ** Electron-electron distances
*** Get *** Get
@ -1019,6 +1019,15 @@ assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
** Electron-electron rescaled distances ** Electron-electron rescaled distances
~ee_distance_rescaled~ stores the matrix of the rescaled distances between all
pairs of electrons:
\[
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
\]
where \(C_{ij}\) is the matrix of electron-electron distances.
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
@ -1203,53 +1212,54 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled (
#+begin_src python :results output :exports none #+begin_src python :results output :exports none
import numpy as np import numpy as np
kappa = 1.0
elec_1_w1 = np.array( [ -2.26995253563, -5.15737533569, -2.22940072417 ]) elec_1_w1 = np.array( [ -2.26995253563, -5.15737533569, -2.22940072417 ])
elec_2_w1 = np.array( [ 3.51983380318, -1.08717381954, -1.19617708027 ]) elec_2_w1 = np.array( [ 3.51983380318, -1.08717381954, -1.19617708027 ])
elec_1_w2 = np.array( [ -2.34410619736, -3.20016115904, -1.53496759012 ]) elec_1_w2 = np.array( [ -2.34410619736, -3.20016115904, -1.53496759012 ])
elec_2_w2 = np.array( [ 3.17996025085, -1.40260577202, 1.49473607540 ]) elec_2_w2 = np.array( [ 3.17996025085, -1.40260577202, 1.49473607540 ])
print ( "[0][0][0] : ", np.linalg.norm(elec_1_w1-elec_1_w1) ) print ( "[0][0][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-elec_1_w1)) )/kappa )
print ( "[0][1][0] : ", np.linalg.norm(elec_1_w1-elec_2_w1) ) print ( "[0][1][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-elec_2_w1)) )/kappa )
print ( "[1][0][0] : ", np.linalg.norm(elec_2_w1-elec_1_w1) ) print ( "[1][0][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_2_w1-elec_1_w1)) )/kappa )
print ( "[0][0][1] : ", np.linalg.norm(elec_1_w2-elec_1_w2) ) print ( "[0][0][1] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w2-elec_1_w2)) )/kappa )
print ( "[0][1][1] : ", np.linalg.norm(elec_1_w2-elec_2_w2) ) print ( "[0][1][1] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w2-elec_2_w2)) )/kappa )
print ( "[1][0][1] : ", np.linalg.norm(elec_2_w2-elec_1_w2) ) print ( "[1][0][1] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_2_w2-elec_1_w2)) )/kappa )
#+end_src #+end_src
#+RESULTS: #+RESULTS:
: [0][0][0] : 0.0 : [0][0][0] : 0.0
: [0][1][0] : 7.152322512964209 : [0][1][0] : 0.9992169566605263
: [1][0][0] : 7.152322512964209 : [1][0][0] : 0.9992169566605263
: [0][0][1] : 0.0 : [0][0][1] : 0.0
: [0][1][1] : 6.5517646321055665 : [0][1][1] : 0.9985724058042633
: [1][0][1] : 6.5517646321055665 : [1][0][1] : 0.9985724058042633
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
double ee_distance_rescaled[walk_num * elec_num * elec_num]; double ee_distance_rescaled[walk_num * elec_num * elec_num];
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance); rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
// TODO: Get exact values // (e1,e2,w)
//// (e1,e2,w) // (0,0,0) == 0.
//// (0,0,0) == 0. assert(ee_distance_rescaled[0] == 0.);
//assert(ee_distance[0] == 0.);
// // (1,0,0) == (0,1,0)
//// (1,0,0) == (0,1,0) assert(ee_distance_rescaled[1] == ee_distance_rescaled[elec_num]);
//assert(ee_distance[1] == ee_distance[elec_num]);
// // value of (1,0,0)
//// value of (1,0,0) assert(fabs(ee_distance_rescaled[1]-0.9992169566605263) < 1.e-12);
//assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
// // (0,0,1) == 0.
//// (0,0,1) == 0. assert(ee_distance_rescaled[elec_num*elec_num] == 0.);
//assert(ee_distance[elec_num*elec_num] == 0.);
// // (1,0,1) == (0,1,1)
//// (1,0,1) == (0,1,1) assert(ee_distance_rescaled[elec_num*elec_num+1] == ee_distance_rescaled[elec_num*elec_num+elec_num]);
//assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
// // value of (1,0,1)
//// value of (1,0,1) assert(fabs(ee_distance_rescaled[elec_num*elec_num+1]-0.9985724058042633) < 1.e-12);
//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
#+end_src #+end_src
@ -1957,6 +1967,8 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
#+begin_src python :results output :exports none #+begin_src python :results output :exports none
import numpy as np import numpy as np
kappa = 1.0
elec_1_w1 = np.array( [ -2.26995253563, -5.15737533569, -2.22940072417 ]) elec_1_w1 = np.array( [ -2.26995253563, -5.15737533569, -2.22940072417 ])
elec_2_w1 = np.array( [ 3.51983380318, -1.08717381954, -1.19617708027 ]) elec_2_w1 = np.array( [ 3.51983380318, -1.08717381954, -1.19617708027 ])
elec_1_w2 = np.array( [ -2.34410619736, -3.20016115904, -1.53496759012 ]) elec_1_w2 = np.array( [ -2.34410619736, -3.20016115904, -1.53496759012 ])
@ -1964,21 +1976,22 @@ elec_2_w2 = np.array( [ 3.17996025085, -1.40260577202, 1.49473607540 ])
nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] ) nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] )
nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] ) nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] )
print ( "[0][0][0] : ", np.linalg.norm(elec_1_w1-nucl_1) ) print ( "[0][0][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-nucl_1)) )/kappa )
print ( "[0][1][0] : ", np.linalg.norm(elec_1_w1-nucl_2) ) print ( "[0][1][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-nucl_2)) )/kappa )
print ( "[0][0][1] : ", np.linalg.norm(elec_2_w1-nucl_1) ) print ( "[0][0][1] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_2_w1-nucl_1)) )/kappa )
print ( "[1][0][0] : ", np.linalg.norm(elec_1_w2-nucl_1) ) print ( "[1][0][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w2-nucl_1)) )/kappa )
print ( "[1][1][0] : ", np.linalg.norm(elec_1_w2-nucl_2) ) print ( "[1][1][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w2-nucl_2)) )/kappa )
print ( "[1][0][1] : ", np.linalg.norm(elec_2_w2-nucl_1) ) print ( "[1][0][1] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_2_w2-nucl_1)) )/kappa )
#+end_src #+end_src
#+RESULTS: #+RESULTS:
: [0][0][0] : 7.546738741619978 : [0][0][0] : 0.9994721712909764
: [0][1][0] : 8.77102435246984 : [0][1][0] : 0.9998448354439821
: [0][0][1] : 3.698922010513608 : [0][0][1] : 0.9752498074577688
: [1][0][0] : 5.824059436060509 : [1][0][0] : 0.9970444172399963
: [1][1][0] : 7.080482110317645 : [1][1][0] : 0.9991586325813303
: [1][0][1] : 3.1804527583077356 : [1][0][1] : 0.9584331688679852
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
@ -2000,28 +2013,27 @@ assert(qmckl_nucleus_provided(context));
double en_distance_rescaled[walk_num][nucl_num][elec_num]; double en_distance_rescaled[walk_num][nucl_num][elec_num];
rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance[0][0][0])); rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled[0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
// TODO: check exact values // (e,n,w) in Fortran notation
//// (e,n,w) in Fortran notation // (1,1,1)
//// (1,1,1) assert(fabs(en_distance_rescaled[0][0][0] - 0.9994721712909764) < 1.e-12);
//assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);
// // (1,2,1)
//// (1,2,1) assert(fabs(en_distance_rescaled[0][1][0] - 0.9998448354439821) < 1.e-12);
//assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);
// // (2,1,1)
//// (2,1,1) assert(fabs(en_distance_rescaled[0][0][1] - 0.9752498074577688) < 1.e-12);
//assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);
// // (1,1,2)
//// (1,1,2) assert(fabs(en_distance_rescaled[1][0][0] - 0.9970444172399963) < 1.e-12);
//assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);
// // (1,2,2)
//// (1,2,2) assert(fabs(en_distance_rescaled[1][1][0] - 0.9991586325813303) < 1.e-12);
//assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);
// // (2,1,2)
//// (2,1,2) assert(fabs(en_distance_rescaled[1][0][1] - 0.9584331688679852) < 1.e-12);
//assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);
#+end_src #+end_src