aoterodelaroza / postg2 Goto Github PK
View Code? Open in Web Editor NEWSandbox for trying new things with molecular wavefunctions (wfn/wfx).
License: GNU General Public License v3.0
Sandbox for trying new things with molecular wavefunctions (wfn/wfx).
License: GNU General Public License v3.0
postg2 is a sandbox program for trying different things with wfx/wfn wavefunction files obtained from gas-phase quantum mechanical calculations, mostly DFT. The syntax is: postg2 bleh.{wfx/wfn/tcfchk} command options * info # Give some information about the wfn info * xdm.f90 # Calculate the dispersion coefficients, XDM energy and derivatives xdm a1 a2 functional * xdmc9.f90 # Hack for 3-body coefficients and energies of water # trimers. Super-dirty, stay away. * xyz.f90 # Write the molecular geometry to standard output in the form of an # xyz file. xyz * atomicb.f90 # Fun with the BR model in atoms. Nothing to see here. Move along, # citizen. * points.f90 # Calculate a point using the selected property. See # properties_list.org for a list of those. {point/points} property <<eof x1 y2 z2 ... eof * line.f90 # Calculate a line using the selected property line property x0 y0 z0 x1 y1 z1 npts * plane.f90 # Calculate a plane using the selected property plane property x0 y0 z0 x1 y1 z1 x2 y2 z2 n1 n2 * cube.f90 # Calculate a cube using the selected property # (all units are angstroms) # You can use another cube as template for the grid. cube property step cube property step x0 y0 z0 x1 y1 z1 cube property other.cube * cube_libxc.f90 # Calculate the functional energy density on a cube. cube_libxc ix ic step cube_libxc ix ic step x0 y0 z0 x1 y1 z1 (bohr) cube_libxc ix ic other.cube * energy.f90 # Calculate the energy components energy ... ... charge (total charge) ... mocharge (charge in each MO, for debugging) ... ekin (kintic energy) ... enn (n-n coulomb energy) ... een (e-n coulomb energy -> has issues with the grid) ... eee (e-e coulomb energy) ... ebr (classic BR exchange) ... exx (exact exchange -> takes forever) ... libxc id (exc from libxc, with functional id. see properties_list.org)
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.