9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00

Fixed 2rdm compilation

This commit is contained in:
Anthony Scemama 2021-01-25 10:21:25 +01:00
parent 7fa1637b91
commit 0ffc173b0b
2 changed files with 6 additions and 3 deletions

View File

@ -128,6 +128,12 @@ and the atomic basis set:
ao_two_e_erf_ints density_for_dft electrons mo_two_e_ints scf_utils
ao_two_e_ints determinants ezfio nuclei work
If you need to run using an already existing EZFIO database, use
.. code:: bash
qp set_file hcn
Run a Hartree-Fock calculation
------------------------------

View File

@ -285,6 +285,3 @@ subroutine routine_full_mos
end
program test
call routine_active_only
end