Calculation of Exact exchange potential
Andrey
andrey.l... at gmail.com
Fri Sep 17 11:07:36 UTC 2010
Dear CP2K developers,
1. I would like to calculate the exact exchange potential.
Are there any routines for the orbital derivatives calculation?
I found the following routines dealing with orbital derivatives.
sic_explicit_orbitals, qs_ks_s2_restraint, low_spin_roks.
All of them use the xc_vxc_pw_ctreate1 method.
Is it possible to use them for foregoing purposes?
See Line 1813: xc_vxc_pw_ctreate1(...) in qs_ks_methods.F
As I understand xc_vxc_pw_ctreate1 imply Fourier transform of
gaussians, so it should be relatively expensive.
2. Does the routine for taking the orbital derivative with respect to
the density exist?
3. What is the difference between dbcsr and fm types.
For example, I found two subroutines: copy_dbcsr_to_fm and
copy_fm_to_dbcsr.
What is the their purposes? What is the differences?
Thanks,
Andrey Laktionov
More information about the CP2K-user
mailing list