Refactor into solve_dirac_eigenproblem() #14

certik · 2023-09-21T21:17:32Z

Test using:

fpm test  test_dft_dirac

TODO:

Use solve_dirac_eigenproblem in schroed_dirac_solver.f90 in total_energy, test using fpm test test_coulomb_dirac.

certik · 2023-09-26T21:03:00Z

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

certik · 2023-09-26T22:14:54Z

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 · 2023-09-28T20:50:45Z

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 · 2023-10-11T10:14:40Z

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 · 2023-10-11T10:16:07Z

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 · 2023-10-11T13:06:43Z

Everything works for me locally now.

TODO for subsequent PRs

do the same refactoring for the Schroedinger solver
Lmin, Lmax refactoring (currently they are set in two different places)
further cleanup of the total_energy function

src/schroed_dirac_solver.f90

certik · 2023-10-12T09:38:25Z

src/schroed_dirac_solver.f90

    real(dp) :: E_dirac_shift
    rmin = 0
    allocate(xe(Ne+1), xiq(Nq), xiq1(Nq), wtq(Nq), wtq1(Nq), V(Nq, Ne), xiq_lob(p+1), wtq_lob(p+1))
-    allocate(phihq(Nq, p+1), dphihq(Nq, p+1), in(p+1, Ne), ib(p+1, Ne), xin(p+1), xq1(Nq, Ne))
+    allocate(phihq(Nq, p+1), dphihq(Nq, p+1), in(p+1, Ne), ib(p+1, Ne), xin(p+1), xq1(Nq,1))


1 is correct here, consistent with DFT. Inside solve_dirac_eigenproblem only the first element is used. This should eventually be converted to just a 1D array.

certik added 2 commits September 21, 2023 15:20

Create solve_dirac_eigenproblem() function

7f4e9e4

Call it

0aeb587

certik force-pushed the refactor branch from e57a29a to 0aeb587 Compare September 21, 2023 21:20

Use it in schroed_dirac_solver.f90

58a793d

Get it to compile further

a5997af

certik added 2 commits September 28, 2023 14:43

Make it compile

d3d822d

Work on xq

c635884

certik added 3 commits October 11, 2023 11:52

Initialize xiq_gj and w corectly

514faed

Initialize focc

193fc6f

Allocate rho1

871abe8

certik added 4 commits October 11, 2023 13:37

Implement E_dirac_shift

c26c0f2

Use Vin

954761c

Get harmonic_dirac working

bab8d12

Workaround for Schroedinger

00a2914

certik marked this pull request as ready for review October 12, 2023 09:34

HaoZeke reviewed Oct 12, 2023

View reviewed changes

src/schroed_dirac_solver.f90 Show resolved Hide resolved

certik commented Oct 12, 2023

View reviewed changes

HaoZeke approved these changes Oct 12, 2023

View reviewed changes

certik merged commit e7747e6 into atomic-solvers:main Oct 12, 2023
4 checks passed

certik deleted the refactor branch October 12, 2023 09:38

certik mentioned this pull request Oct 12, 2023

Further refactoring #15

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Refactor into solve_dirac_eigenproblem() #14

Refactor into solve_dirac_eigenproblem() #14

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Refactor into solve_dirac_eigenproblem() #14

Refactor into solve_dirac_eigenproblem() #14

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