PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-19 04:22:32 +01:00
Code Releases Activity

Merge pull request #246 from QuantumPackage/bugfix

Browse Source 
Fixed HCore guess with spherical MOs
This commit is contained in:
Anthony Scemama 2023-02-15 16:42:15 +01:00 committed by GitHub
commit e74d588970
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 0 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/hartree_fock/scf.irp.f
View File

@ -49,7 +49,6 @@ subroutine create_guess
if (.not.exists) then if (.not.exists) then
mo_label = 'Guess' mo_label = 'Guess'
if (mo_guess_type == "HCore") then if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
call restore_symmetry(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10) call restore_symmetry(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
TOUCH mo_coef TOUCH mo_coef
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, & call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &