Dear all,
I tried to generate PDOS by psodxml program.
There are several points that I can not understand.
First, How to find the orbital that I am interested in.
In the m_orbital_chooser.f90 there are explanation, what does orbid stand
for? I tried but always failed, because I donot know the orbid meaning.
! 1. Want only s-orbitals
! wantit = ( orbid%l == 0 )
! 2. Want only n=3 orbitals
! wantit = ( orbid%n == 3 )
! 2. Want 3p orbitals
! wantit = ( ( orbid%n == 3 ) .and. (orbid%l == 0 ) )
! 3. Want Oxygen orbitals
wantit = ( orbid%species == "O-wc" )
!wantit = .true.
! wantit = ( orbid%species == "O" )
Second, when I choose the last " wantit = ( orbid%species == "O" )" for the
example "h2o_dos.PDOS" ,why I can get this 2d orbital.
I get this
"
Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 1 1 1 O
------------------------> 2s
Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 2 2 1 O
------------------------>
2s*
Orbital:(n.l.m.z.index.atom_index.species): 2 1 -1 1 3 1 O
------------------------>
2px
Orbital:(n.l.m.z.index.atom_index.species): 2 1 0 1 4 1 O
------------------------>
2py
Orbital:(n.l.m.z.index.atom_index.species): 2 1 1 1 5 1 O
------------------------>
2pz
Orbital:(n.l.m.z.index.atom_index.species): 2 1 -1 2 6 1 O
------------------------>
2px*
Orbital:(n.l.m.z.index.atom_index.species): 2 1 0 2 7 1 O
------------------------>
2py*
Orbital:(n.l.m.z.index.atom_index.species): 2 1 1 2 8 1 O
------------------------>
2pz*
Orbital:(n.l.m.z.index.atom_index.species): 2 2 -2 1 9 1 O
------------------------>
2dxy
Orbital:(n.l.m.z.index.atom_index.species): 2 2 -1 1 10 1 O
------------------------>
2yz
Orbital:(n.l.m.z.index.atom_index.species): 2 2 0 1 11 1 O
------------------------>
2zx
Orbital:(n.l.m.z.index.atom_index.species): 2 2 1 1 12 1 O
------------------------>
2 z2
Orbital:(n.l.m.z.index.atom_index.species): 2 2 2 1 13 1 O
------------------------>
2 (x2-y2)
"
I must misunderstanding something, so could anyone tell me what is the
problem,please?
I will be very appreciated. Thank you very much.
Regards,
Gao Min
