Improving the guess density for species_full_delta
Description
Improving the guess density for LCAO with species_full_delta. Instead of a uniform guess, the code now use hydrogenic wavefunctions to get the guess. This leads to a much better guess and helps the code to converge.
Test for an all-electron boron atom
LCAO eigenvalues before the change:
Eigenvalues [H]
#st Spin Eigenvalue Occupation
1 -- -10.024517 2.000000
2 -- -2.076272 2.000000
3 -- -0.246897 0.333333
4 -- -0.246897 0.333333
5 -- -0.246897 0.333333
LCAO eigenvalues after the changes:
# State Eigenvalue [H] Occupation Error
1 -7.379376 2.000000 ( 1.5E+00)
2 -0.456895 2.000000 ( 1.2E+00)
3 -0.234654 0.333333 ( 8.9E-01)
4 -0.234654 0.333333 ( 8.9E-01)
5 -0.234654 0.333333 ( 8.9E-01)
Final eigenvalues:
# State Eigenvalue [H] Occupation Error
1 -6.334139 2.000000 ( 1.8E-06)
2 -0.335455 2.000000 ( 1.9E-06)
3 -0.137147 0.333333 ( 1.1E-07)
4 -0.137147 0.333333 ( 1.1E-07)
5 -0.137147 0.333333 ( 1.1E-07)
For this example, the code converges in 16 iterations instead of 24.
News snippet
Improving the guess density for LCAO with species_full_delta.
Checklist
-
I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean