This repository has been archived by the owner on Sep 28, 2021. It is now read-only.
-
Notifications
You must be signed in to change notification settings - Fork 16
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Merge pull request #413 from votca/defaults-xml
Reworked Default/Optional XML
- Loading branch information
Showing
79 changed files
with
1,016 additions
and
965 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,12 +1,8 @@ | ||
| <options> | ||
| <apdft help="Write Electrostatic potentials at core positions"> | ||
|
|
||
| <output help="Output file" default="state.dat">H2O.dat</output> | ||
| <input help="Input file" default="system.orb">system.orb</input> | ||
| <grid help="grid quality xcoarse,coarse,medium,fine,xfine">medium</grid> | ||
| <output help="Output file" default="state.dat">state.dat</output> | ||
| <input help="Input file" default="votca.orb">votca.orb</input> | ||
| <grid help="grid quality xcoarse,coarse,medium,fine,xfie", default="medium">medium</grid> | ||
| <state help="State to generate potential for" default="N">N</state> | ||
|
|
||
|
|
||
| </apdft> | ||
|
|
||
| </options> |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
| <options> | ||
| <density2gyration help="Determine centroid and gyration tensor of electronic density" section="sec:overlap"> | ||
| <state help="Sate to analyse" default="s1">s1</state> | ||
| <difference_to_groundstate>1</difference_to_groundstate> | ||
| <gridsize help="Grid accuracy for numerical integration coarse,medium,fine" default="medium">medium</gridsize> | ||
| </density2gyration> | ||
| </options> |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,48 +1,83 @@ | ||
| <options> | ||
| <!-- xtp_tools -e dftgwbse options.xml --> | ||
| <dftgwbse help="Electronic Excitations using GW-BSE"> | ||
|
|
||
| <!-- xtp_tools -e exciton options.xml --> | ||
| <dftgwbse help="Electronic Excitations using GW-BSE"> | ||
| <molecule help="Input geometry .xyz" default="votca.xyz">votca.xyz</molecule> | ||
| <mode help="Calculator mode: energy or optimize" default="energy">energy</mode> | ||
| <basisset help="Basis set for MOs" default="def2-tzvp">def2-tzvp</basisset> | ||
| <auxbasisset help="Auxiliary basis set for RI" default="aux-def2-tzvp">aux-def2-tzvp</auxbasisset> | ||
| <functional help="Functional name(s) according to LIBXC" default="XC_HYB_GGA_XC_PBEH">XC_HYB_GGA_XC_PBEH</functional> | ||
|
|
||
| <dftpackage help="User Input for DFT ground state">user_input.xml</dftpackage> | ||
|
|
||
| <mode help="Calculator mode: energy or optimize">energy</mode> | ||
| <reporting help="Package for DFT ground state">noisy</reporting> | ||
| <archive help=".orb file to create">system.orb</archive> | ||
| <molecule help="Input geometry .xyz">system.xyz</molecule> | ||
| <dftpackage> | ||
| <package> | ||
| <name help="Name of the DFT package" default="xtp">xtp</name> | ||
| </package> | ||
| </dftpackage> | ||
|
|
||
| <gwbse_engine> | ||
| <tasks help="guess,input,dft,parse,gwbse">input,dft,parse,gwbse</tasks> | ||
| <dftlog help="qmpackage log file to parse">system_dft.orb</dftlog> | ||
| <mofile help="qmpackage file with MO coefficients">system.gbw</mofile> | ||
| <gwbse_options help="xml file with gwbse options">gwbse.xml</gwbse_options> | ||
| <redirect_logger help="">0</redirect_logger> | ||
| <tasks help="guess,input,dft,parse,gwbse" default="input,dft,parse,gwbse">input,dft,parse,gwbse</tasks> | ||
| <gwbse_options> | ||
| <gwbse> | ||
| <ranges help="default: all levels in RPA, 1:2*HOMO in QP and all in BSE; other options: factor,explicit">default</ranges> | ||
| <rpamax help="only needed, if ranges is factor or explicit, number of levels in rpa" default=""></rpamax> | ||
| <qpmin help="only needed, if ranges is factor or explicit, lowest MO to be used in GW" default="" ></qpmin> | ||
| <qpmax help="only needed, if ranges is factor or explicit, highest MO to be used in GW" default=""></qpmax> | ||
| <bsemin help="only needed, if ranges is factor or explicit, lowest MO to be used in BSE" default=""></bsemin> | ||
| <bsemax help="only needed, if ranges is factor or explicit, highest MO to be used in BSE" default=""></bsemax> | ||
| <vxc help="Exchange correlation functional computation for GW"> | ||
| <grid help="grid quality xcoarse,coarse,medium,fine,xfine" default="medium">medium</grid> | ||
| </vxc> | ||
| <scissor_shift help="preshift unoccupied MOs by a constant for GW calculation" default="0.0" unit="hartree">0.0</scissor_shift> | ||
| <mode help="use single short (G0W0) or self-consistent GW (evGW)" default="evGW">evGW</mode> | ||
| <tasks help="tasks to do gw,singlets,triplets or all" default="gw,singlets">gw,singlets</tasks> | ||
| <sigma_integrator help="self-energy correlation integration method: ppm, exact" default="ppm">ppm</sigma_integrator> | ||
| <eta help="small parameter eta of the Green's function" default="1e-3">1e-3</eta> | ||
| <qp_solver help="QP equation solve method: fixedpoint, grid" default="grid">grid</qp_solver> | ||
| <qp_grid_steps help="number of QP grid points" default="1001">1001</qp_grid_steps> | ||
| <qp_grid_spacing help="spacing of QP grid points in Ha" default="0.001">0.001</qp_grid_spacing> | ||
| <exctotal help="maximum number of BSE states to calculate" default="30">30</exctotal> | ||
| <useTDA help="use TDA for BSE default `false`" default="0">0</useTDA> | ||
| <ignore_corelevels help="exclude core MO level from calculation on RPA,GW or BSE level" default="no">no</ignore_corelevels> | ||
| <eigensolver help="options for BSE eigenvalue decompostion"> | ||
| <dodavidson help="use davidson solver" default="1">1</dodavidson> | ||
| <davidson_correction help="DPR or OHLSEN" default="DPR">DPR</davidson_correction> | ||
| <davidson_tolerance help="loose,normal,strict" default="strict">strict</davidson_tolerance> | ||
| <davidson_ortho help="orthogonalisation routine GS or QR" default="GS">GS</davidson_ortho> | ||
| <davidson_update help=" how large the search space can become min, safe, max" default="safe">safe</davidson_update> | ||
| <davidson_maxiter help="max iterations" default="50">50</davidson_maxiter> | ||
| <domatrixfree help="solve without explicitly setting up BSE matrix, (slower but a lot less memory required" default="0">0</domatrixfree> | ||
| </eigensolver> | ||
| <gw_sc_max_iterations help="Maximum number of iterations in gvGW" default="50">50</gw_sc_max_iterations> | ||
| <gw_mixing_order help="Mixing of QP energies in evGW - 0: plain, 1: linear, >1: Anderson" default="20">20</gw_mixing_order> | ||
| <g_sc_max_iterations help="What is this again?" default="100">100</g_sc_max_iterations> | ||
| <use_Hqp_offdiagonals help="Using symmetrized off-diagonal elements of QP Hamiltonian in BSE" default="false">false</use_Hqp_offdiagonals> | ||
| </gwbse> | ||
| </gwbse_options> | ||
| <redirect_logger help="" default="0">0</redirect_logger> | ||
| </gwbse_engine> | ||
|
|
||
| <geometry_optimization help="geometry optimization options"> | ||
| <state help="initial state to optimize for">s1</state> | ||
| <state help="initial state to optimize for" default="s1">s1</state> | ||
| <statetracker help="tries to identify state without looking at the energy"> | ||
| <oscillatorstrength>0.001</oscillatorstrength> | ||
| <oscillatorstrength default="0.0001">0.001</oscillatorstrength> | ||
| </statetracker> | ||
| <convergence help="Convergence criteria for geometry optimization"> | ||
| <energy help="default: 1.e-6 Hartree">0.01</energy> | ||
| <RMSForce help="default: 3.e-5 Hartree/Bohr">0.01</RMSForce> | ||
| <MaxForce help="default: 1.e-4 Hartree/Bohr">0.01</MaxForce> | ||
| <RMSStep help="default: 6.e-4 Bohr">0.01</RMSStep> | ||
| <MaxStep help="default: 1.e-3 Bohr">0.01</MaxStep> | ||
| <energy help="default: 1.e-6 Hartree" default="1.e-6">1.e-6</energy> | ||
| <RMSForce help="default: 3.e-5 Hartree/Bohr" default="3.e-5">3.e-5</RMSForce> | ||
| <MaxForce help="default: 1.e-4 Hartree/Bohr" default="1.e-4">1.e-4</MaxForce> | ||
| <RMSStep help="default: 6.e-4 Bohr" default="6.e-4">6.e-4</RMSStep> | ||
| <MaxStep help="default: 1.e-3 Bohr" default="1.e-3">1.e-3</MaxStep> | ||
| </convergence> | ||
|
|
||
| <optimizer help="optimiser method"> | ||
| <method>BFGS-TRM</method> | ||
| <trust help="initial trustregion in Angstrom">0.01</trust> | ||
| <method default="BFGS-TRM">BFGS-TRM</method> | ||
| <trust help="initial trustregion in Angstrom" default="0.01">0.01</trust> | ||
| </optimizer> | ||
| <forces> | ||
| <method help="finite differences method, central or forward">central</method> | ||
| <CoMforce_removal help="Remove total force on molecule">1</CoMforce_removal> | ||
| <displacement help="default: 0.001 Angstrom">0.01</displacement> | ||
| <method help="finite differences method, central or forward" default="central">central</method> | ||
| <CoMforce_removal help="Remove total force on molecule" default="1">1</CoMforce_removal> | ||
| <displacement help="default: 0.001 Angstrom" default="0.001">0.001</displacement> | ||
| </forces> | ||
| </geometry_optimization> | ||
|
|
||
|
|
||
| </dftgwbse> | ||
| </dftgwbse> | ||
|
|
||
| </options> |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,12 +1,10 @@ | ||
| <options> | ||
|
|
||
| <eanalyze help="Histogram and correlation function of site energies and pair energy differences" section="sec:eanalyze"> | ||
|
|
||
| <resolution_sites help="Bin size for site energy histogram" unit="eV">0.01</resolution_sites> | ||
| <resolution_pairs help="Bin size for pair energy histogram" unit="eV">0.01</resolution_pairs> | ||
| <resolution_space help="Bin size for site energy correlation" unit="eV">0.01</resolution_space> | ||
| <states help="states to analyze e,h,s,t">e h s t</states> | ||
|
|
||
| <resolution_sites help="Bin size for site energy histogram" unit="eV" default="0.01">0.01</resolution_sites> | ||
| <resolution_pairs help="Bin size for pair energy histogram" unit="eV" default="0.01">0.01</resolution_pairs> | ||
| <resolution_spatial help="Bin size for site energy correlation" unit="eV" default="0.01">0.01</resolution_spatial> | ||
| <states help="states to analyze" default="e h s t">e h s t</states> | ||
| </eanalyze> | ||
|
|
||
| </options> |
Oops, something went wrong.