LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity

Bug H_Core guess

This commit is contained in:
Anthony Scemama 2018-01-09 17:34:15 +01:00
parent 5e54333e0f
commit a1415feab7
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/Hartree_Fock/SCF.irp.f
View File

@ -23,7 +23,7 @@ subroutine create_guess
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,.false.)
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,1,.false.)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess