Routines for the Quickstep SCF run.
More...
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subroutine, public | scf (qs_env, has_converged, total_scf_steps) |
| perform an scf procedure in the given qs_env More...
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subroutine, public | scf_env_do_scf (scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps) |
| perform an scf loop More...
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subroutine, public | scf_env_cleanup (scf_env) |
| perform cleanup operations (like releasing temporary storage) at the end of the scf More...
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subroutine, public | cdft_scf (qs_env, should_stop) |
| perform a CDFT scf procedure in the given qs_env More...
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Routines for the Quickstep SCF run.
- History
- Joost VandeVondele (02.2002) added code for: incremental (pab and gvg) update initialisation (init_cube, l_info)
- Joost VandeVondele (02.2002) called the poisson code of the classical part this takes into account the spherical cutoff and allows for isolated systems
- Joost VandeVondele (02.2002) added multiple grid feature changed to spherical cutoff consistently (?) therefore removed the gradient correct functionals
- updated with the new QS data structures (10.04.02,MK)
- copy_matrix replaced by transfer_matrix (11.04.02,MK)
- nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
- set_mo_occupation for smearing of the MO occupation numbers (17.04.02,MK)
- MO level shifting added (22.04.02,MK)
- Usage of TYPE mo_set_p_type
- Joost VandeVondele (05.2002) added cholesky based diagonalisation
- 05.2002 added pao method [fawzi]
- parallel FFT (JGH 22.05.2002)
- 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
- started to include more LSD (01.2003,Joost VandeVondele)
- 02.2003 scf_env [fawzi]
- got rid of nrebuild (01.2004, Joost VandeVondele)
- 10.2004 removed pao [fawzi]
- 03.2006 large cleaning action [Joost VandeVondele]
- High-spin ROKS added (05.04.06,MK)
- Mandes (10.2013) intermediate energy communication with external communicator added
- kpoints (08.2014, JGH)
- unified k-point and gamma-point code (2014.11) [Ole Schuett]
- added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
- Author
- Matthias Krack (30.04.2001)
◆ scf()
subroutine, public qs_scf::scf |
( |
type(qs_environment_type), pointer |
qs_env, |
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logical, intent(out), optional |
has_converged, |
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integer, intent(out), optional |
total_scf_steps |
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) |
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perform an scf procedure in the given qs_env
- Parameters
-
qs_env | the qs_environment where to perform the scf procedure |
has_converged | ... |
total_scf_steps | ... |
- History
- 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
- Author
- fawzi
- Note
Definition at line 200 of file qs_scf.F.
◆ scf_env_do_scf()
subroutine, public qs_scf::scf_env_do_scf |
( |
type(qs_scf_env_type), pointer |
scf_env, |
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type(scf_control_type), pointer |
scf_control, |
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type(qs_environment_type), pointer |
qs_env, |
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logical, intent(out) |
converged, |
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logical, intent(out) |
should_stop, |
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integer, intent(out) |
total_scf_steps |
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) |
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perform an scf loop
- Parameters
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scf_env | the scf_env where to perform the scf procedure |
scf_control | ... |
qs_env | the qs_env, the scf_env lives in |
converged | will be true / false if converged is reached |
should_stop | ... |
total_scf_steps | ... |
- History
- long history, see cvs and qs_scf module history 02.2003 introduced scf_env [fawzi] 09.2005 Frozen density approximation [TdK] 06.2007 Check for SCF iteration count early [jgh] 10.2019 switch_surf_dip [SGh]
- Author
- Matthias Krack
- Note
Definition at line 336 of file qs_scf.F.
◆ scf_env_cleanup()
subroutine, public qs_scf::scf_env_cleanup |
( |
type(qs_scf_env_type), intent(inout) |
scf_env | ) |
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perform cleanup operations (like releasing temporary storage) at the end of the scf
- Parameters
-
- History
- 02.2003 created [fawzi]
- Author
- fawzi
Definition at line 894 of file qs_scf.F.
◆ cdft_scf()
subroutine, public qs_scf::cdft_scf |
( |
type(qs_environment_type), pointer |
qs_env, |
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logical, intent(out) |
should_stop |
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) |
| |
perform a CDFT scf procedure in the given qs_env
- Parameters
-
qs_env | the qs_environment where to perform the scf procedure |
should_stop | flag determining if calculation should stop |
- History
- 12.2015 Created
- Author
- Nico Holmberg
Definition at line 985 of file qs_scf.F.