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atomic-solvers / featom

Finite Element Solvers for Atomic Structure Calculations
https://atomic-solvers.github.io/featom/
MIT License
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Refactor into solve_dirac_eigenproblem() #14

Closed certik closed 1 year ago

certik commented 1 year ago

Test using:

fpm test  test_dft_dirac

TODO:

certik commented 1 year ago

TODO: finish the integration in schroed_dirac_solver.f90, more work is needed to convert or create some variables that are needed.

certik commented 1 year ago

Here is the current status:

$ fpm test  test_coulomb_dirac
schroed_dirac_solver.f90               failed.
[  4%] Compiling...
././src/schroed_dirac_solver.f90:117:79:

  117 |         call solve_dirac_eigenproblem(Nb, Nq, Lmin2, Lmax, alpha, alpha_j, xe, xiq1, &
      |                                                                               1
Error: Rank mismatch in argument 'xiq_gj' at (1) (rank-2 and rank-1)
<ERROR> Compilation failed for object " src_schroed_dirac_solver.f90.o "
<ERROR> stopping due to failed compilation
STOP 1

We need to get all the arguments to fit well, but it's close.

certik commented 1 year ago

Now the error is:

$ fpm test  test_coulomb_dirac
Project is up to date
  Z  rmax   Ne       a  p Nq DOFs
At line 208 of file ././src/feutils.f90
Fortran runtime error: Array bound mismatch for dimension 1 of array 'xq' (53/8)

Error termination. Backtrace:
#0  0x105473c07
#1  0x1054747a7
#2  0x105474be3
#3  0x104e94537
#4  0x104e724eb
#5  0x104ee0c4f
#6  0x104d96187
#7  0x104d973b7
<ERROR> Execution for object " test_coulomb_dirac " returned exit code  2
<ERROR> *cmd_run*:stopping due to failed executions
STOP 2

The fpm test test_dft_dirac works.

certik commented 1 year ago

Both now run locally for me:

$ fpm test  test_coulomb_dirac
Project is up to date
  Z  rmax   Ne       a  p Nq DOFs
 92  50.0    7   100.0 23 53  322   -16817.941478426688

 Comparison of calculated and reference energies

 Total energy:
                   E               E_ref     error
 -16817.941478426688 -16817.941478425906  7.82E-10
 Eigenvalues:
   n                   E               E_ref     error
   1  -4861.198023119627  -4861.198023119372  2.55E-10
   2  -1257.395890258162  -1257.395890257889  2.73E-10
   3  -1089.611420919940  -1089.611420919875  6.55E-11
   4  -1257.395890257914  -1257.395890257889  2.55E-11
   5   -539.093341793847   -539.093341793890  4.37E-11
   6   -489.037087678211   -489.037087678200  1.09E-11
   7   -539.093341793920   -539.093341793890  2.91E-11
   8   -476.261595161170   -476.261595161155  1.46E-11
   9   -489.037087678265   -489.037087678200  6.55E-11
  10   -295.257844100335   -295.257844100397  6.18E-11
  11   -274.407758840138   -274.407758840065  7.28E-11
  12   -295.257844100372   -295.257844100397  2.55E-11
  13   -268.965877827133   -268.965877827130  3.64E-12
  14   -274.407758840051   -274.407758840065  1.46E-11
  15   -266.389447187808   -266.389447187816  7.28E-12
  16   -268.965877827151   -268.965877827130  2.18E-11
  17   -185.485191678570   -185.485191678552  1.82E-11
  18   -174.944613583484   -174.944613583462  2.18E-11
  19   -185.485191678556   -185.485191678552  3.64E-12
  20   -172.155252323741   -172.155252323737  3.64E-12
  21   -174.944613583466   -174.944613583462  3.64E-12
  22   -170.828937049904   -170.828937049879  2.55E-11
  23   -172.155252323744   -172.155252323737  7.28E-12
  24   -170.049934288581   -170.049934288552  2.91E-11
  25   -170.828937049868   -170.828937049879  1.09E-11
  26   -127.093638842613   -127.093638842631  1.82E-11
  27   -121.057538029556   -121.057538029549  7.28E-12
  28   -127.093638842634   -127.093638842631  3.64E-12
  29   -119.445271987152   -119.445271987141  1.09E-11
  30   -121.057538029556   -121.057538029549  7.28E-12
  31   -118.676410324359   -118.676410324351  7.28E-12
  32   -119.445271987148   -119.445271987141  7.28E-12
  33   -118.224144624928   -118.224144624903  2.55E-11
  34   -118.676410324362   -118.676410324351  1.09E-11
  35   -117.925825597205   -117.925825597293  8.73E-11
  36   -118.224144624917   -118.224144624903  1.46E-11
  37    -92.440787600950    -92.440787600943  7.28E-12
  38    -88.671749052017    -88.671749052017  0.00E+00
  39    -92.440787600939    -92.440787600943  3.64E-12
  40    -87.658287631901    -87.658287631893  7.28E-12
  41    -88.671749052020    -88.671749052017  3.64E-12
  42    -87.173966671959    -87.173966671948  1.09E-11
  43    -87.658287631890    -87.658287631893  3.64E-12
  44    -86.888766390963    -86.888766390941  2.18E-11
  45    -87.173966671951    -87.173966671948  3.64E-12
  46    -86.700519572765    -86.700519572809  4.37E-11
  47    -86.888766390948    -86.888766390941  7.28E-12
 Eigenfunctions saved in data_coulomb_dirac.txt
$ fpm test  test_dft_dirac    
Project is up to date
 SCF iteration:           1
 SCF iteration:           2
 SCF iteration:           3
 SCF iteration:           4
 SCF iteration:           5
 SCF iteration:           6
 SCF iteration:           7
 SCF convergence error:   2.4217968974735413     
 SCF iteration:           8
 SCF convergence error:   6.0885791899636388E-003
 SCF iteration:           9
 SCF convergence error:   1.8715260521275923E-003
 SCF iteration:          10
 SCF convergence error:   9.0274908870924264E-005
 SCF iteration:          11
 SCF convergence error:   2.0544301150948741E-005
 SCF iteration:          12
 SCF convergence error:   1.0121515515493229E-005
 SCF iteration:          13
 SCF convergence error:   1.9830640667350963E-006
 SCF iteration:          14
 SCF convergence error:   1.0529329301789403E-006
 SCF iteration:          15
 SCF convergence error:   2.0726292859762907E-007
 SCF iteration:          16
 SCF convergence error:   1.1235169949941337E-007
 SCF iteration:          17
 SCF convergence error:   2.7750502340495586E-008
 SCF iteration:          18
 SCF convergence error:   9.4005372375249863E-009
 SCF iteration:          19
 SCF convergence error:   1.3582393876276910E-008
 SCF iteration:          20
 SCF convergence error:   4.0745362639427185E-009
 SCF iteration:          21
 SCF convergence error:   5.2386894822120667E-010
 SCF iteration:          22
 SCF convergence error:   2.8194335754960775E-009
 SCF iteration:          23
 SCF convergence error:   5.1295501179993153E-010
 SCF iteration:          24
 SCF convergence error:   8.9676177594810724E-010
 Comparison of calculated and reference energies

 Total energy:
               E           E_ref     error
 -28001.13232549 -28001.13232549  3.50E-09

 Eigenvalues:
   n               E           E_ref     error
   1  -4223.41902046  -4223.41902046  7.39E-10
   2   -789.48978233   -789.48978233  3.64E-10
   3   -761.37447597   -761.37447597  1.16E-09
   4   -622.84809456   -622.84809456  9.65E-10
   5   -199.42980564   -199.42980564  3.32E-10
   6   -186.66371312   -186.66371312  5.05E-10
   7   -154.70102667   -154.70102667  5.29E-10
   8   -134.54118029   -134.54118029  5.30E-10
   9   -128.01665738   -128.01665738  3.25E-10
  10    -50.78894806    -50.78894806  4.39E-10
  11    -45.03717129    -45.03717129  4.76E-10
  12    -36.68861049    -36.68861049  5.20E-10
  13    -27.52930624    -27.52930624  5.32E-10
  14    -25.98542891    -25.98542891  3.98E-10
  15    -13.88951423    -13.88951423  4.42E-10
  16    -13.48546969    -13.48546969  4.65E-10
  17    -11.29558710    -11.29558710  5.25E-10
  18     -9.05796425     -9.05796425  5.15E-10
  19     -7.06929563     -7.06929563  5.03E-10
  20     -3.79741623     -3.79741623  5.41E-10
  21     -3.50121718     -3.50121718  4.89E-10
  22     -0.14678838     -0.14678838  4.82E-10
  23     -0.11604716     -0.11604717  4.93E-10
  24     -1.74803995     -1.74803995  6.13E-10
  25     -1.10111900     -1.10111900  5.50E-10
  26     -0.77578418     -0.77578418  5.36E-10
  27     -0.10304081     -0.10304082  4.89E-10
  28     -0.08480202     -0.08480202  4.94E-10
  29     -0.16094728     -0.16094728  2.96E-10
certik commented 1 year ago

But this doesn't work yet:

$ fpm test  test_harmonic_dirac
Project is up to date
  Z  rmax   Ne       a  p Nq DOFs
 D(           1 ,           1 ) is exactly zero.
 The factorization has been completed, but the block diagonal
 matrix D is exactly singular, so the solution could not be
 computed.
ERROR STOP DSYSV ERROR.

Error termination. Backtrace:
#0  0x105203c07
#1  0x1052047a7
#2  0x105205a9b
#3  0x104d797cb
#4  0x104d2d82f
#5  0x104d14eff
#6  0x104d845ab
#7  0x104c381a3
#8  0x104c3949f
<ERROR> Execution for object " test_harmonic_dirac " returned exit code  1
<ERROR> *cmd_run*:stopping due to failed executions
STOP 1

The potential has to be handled correctly there, right now it assumes Coulomb.

certik commented 1 year ago

Everything works for me locally now.

TODO for subsequent PRs