ok norm maybe

2024-11-18 17:42:31 +01:00 · 2024-11-18 17:42:31 +01:00 · fc2c897727
commit fc2c897727
parent 519a5c1dd0
36 changed files with 1474 additions and 1194 deletions
--- a/TODO.txt
+++ b/TODO.txt
@ -4,9 +4,9 @@
 /**
 *
 [-] Use arena for matrices instead of malloc maybe
- [-] Factor l-dependent matrix
- [-] Print eigenfunctions for plotting
- [-] Solve for more shells
+ [DONE] Factor l-dependent matrix
+ [DONE] Print eigenfunctions for plotting
+ [DONE] Solve for more shells
 [-] Make some good orbital/atom abstraction
 [-] Then try to make hartree fock work maybe.
 [-] Need to make a Complex double (Z64) version if I want to go relativistic
--- a/notebook/hf_again.ipynb
+++ b/notebook/hf_again.ipynb
--- a/out/bspline1.dat
+++ b/out/bspline1.dat
@ -3,7 +3,7 @@
 4.608340e-01
 5.628398e-01
 5.978720e-01
- 5.799062e-01
+ 5.799063e-01
 5.229180e-01
 4.408828e-01
 3.477760e-01
--- a/out/bspline2.dat
+++ b/out/bspline2.dat
@ -13,7 +13,7 @@
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 4.456873e-01
- 3.779062e-01
+ 3.779063e-01
 3.074027e-01
 2.388351e-01
 1.768620e-01
--- a/out/bsplines_grid.dat
+++ b/out/bsplines_grid.dat
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--- a/out/bsplines_knots.dat
+++ b/out/bsplines_knots.dat
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--- a/out/dBspline0.dat
+++ b/out/dBspline0.dat
@ -1,13 +1,13 @@
-3.300000e+00
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--- a/out/dBspline1.dat
+++ b/out/dBspline1.dat
@ -1,22 +1,22 @@
- 3.300000e+00
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--- a/out/dBspline2.dat
+++ b/out/dBspline2.dat
@ -1,31 +1,31 @@
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--- a/out/dBspline3.dat
+++ b/out/dBspline3.dat
@ -1,40 +1,40 @@
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--- a/out/dBspline9.dat
+++ b/out/dBspline9.dat
@ -53,42 +53,42 @@
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--- a/out/dBsplines_grid.dat
+++ b/out/dBsplines_grid.dat
@ -1,301 +1,301 @@
 0		 1		 2		 3		 4		 5		 6		 7		 8		 9		 10		 11		 12		 13		 14		 15		 16		 17		 18		 19		 20		 21		 22		 23		 24		 25		 26		 27		 28		 29		 30		 31		 32		 33		 34		 35		
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--- a/out/dBsplines_knots.dat
+++ b/out/dBsplines_knots.dat
@ -1,41 +1,41 @@
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+ 0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00    0.000000e+00   -2.475000e+00    2.475000e+00
--- a/out/eigvec_n1_l0.dat
+++ b/out/eigvec_n1_l0.dat
@ -1,34 +1,34 @@
- 3.037373e-01
- 5.453550e-01
- 6.221149e-01
- 3.980698e-01
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- 3.154045e-09
- 1.320283e-09
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+-1.311978e-14
+-9.257067e-15
+ 1.842392e-16
+-1.701083e-15
--- a/out/eigvec_n2_l0.dat
+++ b/out/eigvec_n2_l0.dat
@ -1,34 +1,34 @@
-8.978335e-02
-1.271401e-01
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- 1.652079e-01
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- 9.094097e-04
- 6.157971e-04
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+-1.067985e-01
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+ 1.142544e-05
+ 6.511164e-06
+ 3.501003e-06
+ 1.380734e-06
+ 4.297736e-07
--- a/out/eigvec_n2_l1.dat
+++ b/out/eigvec_n2_l1.dat
@ -1,34 +1,34 @@
-2.521377e-02
-1.029592e-01
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+ 6.835745e-06
+ 3.888415e-06
+ 2.087721e-06
+ 8.226129e-07
+ 2.559301e-07
--- a/out/eigvec_n2_l2.dat
+++ b/out/eigvec_n2_l2.dat
@ -1,34 +1,34 @@
-1.028014e-03
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+ 2.548436e-03
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+ 3.262862e-03
+ 2.220364e-03
+ 1.376048e-03
+ 5.929916e-04
+ 1.933374e-04
--- a/out/eigvec_n3_l0.dat
+++ b/out/eigvec_n3_l0.dat
@ -1,34 +1,34 @@
- 4.794995e-02
- 6.472790e-02
- 9.052720e-03
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--- a/out/eigvec_n3_l1.dat
+++ b/out/eigvec_n3_l1.dat
@ -1,34 +1,34 @@
-1.484746e-02
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--- a/out/eigvec_n3_l2.dat
+++ b/out/eigvec_n3_l2.dat
@ -1,34 +1,34 @@
- 1.023077e-03
- 7.524578e-03
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--- a/out/eigvec_n4_l0.dat
+++ b/out/eigvec_n4_l0.dat
@ -1,34 +1,34 @@
-4.334520e-02
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--- a/out/eigvec_n4_l1.dat
+++ b/out/eigvec_n4_l1.dat
@ -1,34 +1,34 @@
-1.341723e-02
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--- a/out/eigvec_n4_l2.dat
+++ b/out/eigvec_n4_l2.dat
@ -1,34 +1,34 @@
-1.468720e-03
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--- a/out/eigvec_n5_l0.dat
+++ b/out/eigvec_n5_l0.dat
@ -1,34 +1,34 @@
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--- a/out/eigvec_n5_l1.dat
+++ b/out/eigvec_n5_l1.dat
@ -1,34 +1,34 @@
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--- a/out/eigvec_n5_l2.dat
+++ b/out/eigvec_n5_l2.dat
@ -0,0 +1,34 @@
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--- a/out/eigvec_n6_l0.dat
+++ b/out/eigvec_n6_l0.dat
@ -0,0 +1,34 @@
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--- a/out/eigvec_n6_l1.dat
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@ -0,0 +1,34 @@
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@ -0,0 +1,34 @@
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--- a/out/eigvec_n7_l1.dat
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@ -0,0 +1,34 @@
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- 2.380000e+01
- 2.390000e+01
+ 2.373333e+01
+ 2.386667e+01
 2.400000e+01
- 2.410000e+01
- 2.420000e+01
- 2.430000e+01
+ 2.413333e+01
+ 2.426667e+01
 2.440000e+01
- 2.450000e+01
- 2.460000e+01
- 2.470000e+01
+ 2.453333e+01
+ 2.466667e+01
 2.480000e+01
- 2.490000e+01
- 2.500000e+01
- 2.510000e+01
+ 2.493333e+01
+ 2.506667e+01
 2.520000e+01
- 2.530000e+01
- 2.540000e+01
- 2.550000e+01
+ 2.533333e+01
+ 2.546667e+01
 2.560000e+01
- 2.570000e+01
- 2.580000e+01
- 2.590000e+01
+ 2.573333e+01
+ 2.586667e+01
 2.600000e+01
- 2.610000e+01
- 2.620000e+01
- 2.630000e+01
+ 2.613333e+01
+ 2.626667e+01
 2.640000e+01
- 2.650000e+01
- 2.660000e+01
- 2.670000e+01
+ 2.653333e+01
+ 2.666667e+01
 2.680000e+01
- 2.690000e+01
- 2.700000e+01
- 2.710000e+01
+ 2.693333e+01
+ 2.706667e+01
 2.720000e+01
- 2.730000e+01
- 2.740000e+01
- 2.750000e+01
+ 2.733333e+01
+ 2.746667e+01
 2.760000e+01
- 2.770000e+01
- 2.780000e+01
- 2.790000e+01
+ 2.773333e+01
+ 2.786667e+01
 2.800000e+01
- 2.810000e+01
- 2.820000e+01
- 2.830000e+01
+ 2.813333e+01
+ 2.826667e+01
 2.840000e+01
- 2.850000e+01
- 2.860000e+01
- 2.870000e+01
+ 2.853333e+01
+ 2.866667e+01
 2.880000e+01
- 2.890000e+01
- 2.900000e+01
- 2.910000e+01
+ 2.893333e+01
+ 2.906667e+01
 2.920000e+01
- 2.930000e+01
- 2.940000e+01
- 2.950000e+01
+ 2.933333e+01
+ 2.946667e+01
 2.960000e+01
- 2.970000e+01
- 2.980000e+01
+ 2.973333e+01
+ 2.986667e+01
 3.000000e+01
+ 3.013333e+01
+ 3.026667e+01
+ 3.040000e+01
+ 3.053333e+01
+ 3.066667e+01
+ 3.080000e+01
+ 3.093333e+01
+ 3.106667e+01
+ 3.120000e+01
+ 3.133333e+01
+ 3.146667e+01
+ 3.160000e+01
+ 3.173333e+01
+ 3.186667e+01
+ 3.200000e+01
+ 3.213333e+01
+ 3.226667e+01
+ 3.240000e+01
+ 3.253333e+01
+ 3.266667e+01
+ 3.280000e+01
+ 3.293333e+01
+ 3.306667e+01
+ 3.320000e+01
+ 3.333333e+01
+ 3.346667e+01
+ 3.360000e+01
+ 3.373333e+01
+ 3.386667e+01
+ 3.400000e+01
+ 3.413333e+01
+ 3.426667e+01
+ 3.440000e+01
+ 3.453333e+01
+ 3.466667e+01
+ 3.480000e+01
+ 3.493333e+01
+ 3.506667e+01
+ 3.520000e+01
+ 3.533333e+01
+ 3.546667e+01
+ 3.560000e+01
+ 3.573333e+01
+ 3.586667e+01
+ 3.600000e+01
+ 3.613333e+01
+ 3.626667e+01
+ 3.640000e+01
+ 3.653333e+01
+ 3.666667e+01
+ 3.680000e+01
+ 3.693333e+01
+ 3.706667e+01
+ 3.720000e+01
+ 3.733333e+01
+ 3.746667e+01
+ 3.760000e+01
+ 3.773333e+01
+ 3.786667e+01
+ 3.800000e+01
+ 3.813333e+01
+ 3.826667e+01
+ 3.840000e+01
+ 3.853333e+01
+ 3.866667e+01
+ 3.880000e+01
+ 3.893333e+01
+ 3.906667e+01
+ 3.920000e+01
+ 3.933333e+01
+ 3.946667e+01
+ 3.960000e+01
+ 3.973333e+01
+ 4.000000e+01
--- a/out/knotpoints.dat
+++ b/out/knotpoints.dat
@ -2,39 +2,39 @@
 0.000000e+00
 0.000000e+00
 0.000000e+00
- 9.090909e-01
- 1.818182e+00
- 2.727273e+00
+ 1.212121e+00
+ 2.424242e+00
 3.636364e+00
- 4.545455e+00
- 5.454545e+00
- 6.363636e+00
+ 4.848485e+00
+ 6.060606e+00
 7.272727e+00
- 8.181818e+00
- 9.090909e+00
- 1.000000e+01
+ 8.484848e+00
+ 9.696970e+00
 1.090909e+01
- 1.181818e+01
- 1.272727e+01
- 1.363636e+01
+ 1.212121e+01
+ 1.333333e+01
 1.454545e+01
- 1.545455e+01
- 1.636364e+01
- 1.727273e+01
+ 1.575758e+01
+ 1.696970e+01
 1.818182e+01
- 1.909091e+01
- 2.000000e+01
- 2.090909e+01
+ 1.939394e+01
+ 2.060606e+01
 2.181818e+01
- 2.272727e+01
- 2.363636e+01
- 2.454545e+01
+ 2.303030e+01
+ 2.424242e+01
 2.545455e+01
- 2.636364e+01
- 2.727273e+01
- 2.818182e+01
+ 2.666667e+01
+ 2.787879e+01
 2.909091e+01
- 3.000000e+01
- 3.000000e+01
- 3.000000e+01
- 3.000000e+01
+ 3.030303e+01
+ 3.151515e+01
+ 3.272727e+01
+ 3.393939e+01
+ 3.515152e+01
+ 3.636364e+01
+ 3.757576e+01
+ 3.878788e+01
+ 4.000000e+01
+ 4.000000e+01
+ 4.000000e+01
+ 4.000000e+01
--- a/src/hf/bsplines_and_grid.h
+++ b/src/hf/bsplines_and_grid.h
@ -3,7 +3,7 @@

 // coordinates in Bohr radii
 #define GRID_START_POINT 0.0 
-#define GRID_END_POINT 30.0
+#define GRID_END_POINT 40.0
 #define GRID_NUM_STEPS 300

 typedef struct Grid Grid;
--- a/src/main.c
+++ b/src/main.c
@ -70,6 +70,8 @@ global Arena* g_base_arena = 0;
 global Arena* g_filename_arena = 0;
 #define NUM_ANGULAR_MOMENTA 3
 global F64 angular_momenta[NUM_ANGULAR_MOMENTA] = {0.0, 1.0, 2.0}; 
+global F64 *temp_wavefunction_F64;
+

 U64 qsort_partition_F64(SortPair_F64 *array, U64 size, U64 low, U64 high) 
 {
@ -268,7 +270,47 @@ function void set_up_first_matrices(Mat_F64 *H, Mat_F64 *H_l, Mat_F64 *B_inv)
 }


-function void 
+function void
+compute_wf_norm_F64(F64 *coeffs, U64 coeff_size, U64 n, U64 l)
+{
+  ArenaTemp scratch = scratch_get(0,0);
+
+  // Gauss legendre integration
+  //
+  F64 norm = 0.0;
+  for(U64 i = 0; i < g_grid.num_steps-1; i++) 
+  {
+    F64 a = g_grid.points[i];
+    F64 b = g_grid.points[i+1];
+    F64 prefac = 0.5*(b-a);
+
+    // Only integrate non-zero intervals
+    if(prefac > 1e-16) 
+    {
+      for(U32 gq_i = 0; gq_i < g_gauss_legendre.order; gq_i++)
+      {
+        F64 w = g_gauss_legendre.weights[gq_i];
+        F64 z = g_gauss_legendre.abscissae[gq_i];
+        F64 r = (z*prefac)+((a+b)*0.5);
+        F64 term_prefac = (prefac*w);
+        F64 wf_at_r = 0.0;
+        
+        for(U64 j = 0; j < coeff_size; j++) 
+        {
+          wf_at_r += coeffs[j]*compute_bspline_F64(r, j + 1);
+        }
+        
+        norm += term_prefac*wf_at_r*wf_at_r;
+      }
+    }
+  }
+  String8 out = str8_pushf(scratch.arena, "n:%i, l:%i norm: %.2f \n", n, l, norm);
+  LOG(out.str);
+  scratch_release(scratch);
+}
+
+
+  function void 
 EntryPoint(void) 
 {

@ -282,6 +324,8 @@ EntryPoint(void)

  //- Set up grid and write to file.
  set_up_grid(g_base_arena);
+  temp_wavefunction_F64 = (F64 *)PushArray(g_base_arena, F64, g_grid.num_steps);
+
  write_array_binary_F64(str8_lit(grid_file_path_bin), g_grid.points, g_grid.num_steps);
  write_array_F64(str8_lit(grid_file_path), g_grid.points, g_grid.num_steps, "%13.6e\n");

@ -311,7 +355,7 @@ EntryPoint(void)
  // Our problem is Hc = EBc, but we want to solve B^-1Hc = Ec,
  // so we invert the B matrix and compute the product A = B^-1H before calling zgeev
  mat_invert_F64(&B_inv);
-  
+
  // For each angular momentum
  for(U32 ang_mom_idx = 0; ang_mom_idx < NUM_ANGULAR_MOMENTA; ang_mom_idx++)
  {
@ -332,8 +376,8 @@ EntryPoint(void)
      S32 n = A.size1;
      cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
          n, n, n, 1.0, B_inv.data, n, H.data, n, 0.0, A.data, n);
-      LOG("Matrix A: \n");
-      print_mat_F64(&A);
+      //LOG("Matrix A: \n");
+      //print_mat_F64(&A);
    }


@ -376,7 +420,7 @@ EntryPoint(void)
      U64 *sorted_indices = PushArray(mkl_arena, U64, size1);
      sort_and_get_indices_F64(wr, sorted_indices, size1);
      sort_by_indices_F64(wi, sorted_indices, size1);
-      print_eigenvalues( "Eigenvalues sorted: ", size1, wr, wi );
+      //print_eigenvalues( "Eigenvalues sorted: ", size1, wr, wi );


      U32 i = 0;
@ -391,8 +435,10 @@ EntryPoint(void)
        {
          n = 2 + i;
        }
-
        
+
+        //compute_wf_norm_F64(eigensolution.right_eigenvectors.matrix[energy_index], size1, n, ang_mom_idx);
+
        write_array_F64(get_eigenvector_filename(g_filename_arena, n, ang_mom_idx), 
            eigensolution.right_eigenvectors.matrix[energy_index], size1, "%13.6e\n");