Sher 👋

This is a program that computes one and two electron integrals over gaussian functions. It can also perform Hartree fock and MP2 energy calculation

Currently only STO3G, 631G, 312G, 6311G and cc-pVDZ basis sets are implemented

😬

Installation 💻

• Step 1.

  • Download Sher : $ git clone https://github.com/kshitij-05/Sher.git

• Step 2. Compile Cython files,

  • To compile go to directories one,two_integrals,utils and scf and run $ python3 setup.py build_ext --inplace

• Step 3.

  • Run test.
  • Go to test directory
  • To run a test job run $ python3 ../sher/sher.py h2o.inp in terminal

Example input file

h2o.inp
hf sto3g
0 1
O 0.000000000000 -0.143225816552 0.000000000000
H 1.638036840407 1.136548822547 -0.000000000000
H -1.638036840407 1.136548822547 -0.00000000000

Example output

0.000378600002 seconds taken for overlap integrals calculation
0.000315600002 seconds taken for kinetic integrals calculation
0.001334799999 seconds taken for coulomb integrals calculation
0.026611800000 seconds for two elec integrals calculation
E: -117.839710793896586 a.u. Del E: 125.842077855707359 RMSD :2.550261117524990
E: -70.284216167831161 a.u. Del E: 47.555494626065425 RMSD :1.826673131222464
E: -74.576672702967613 a.u. Del E: 4.292456535136452 RMSD :0.403889826715792
E: -75.105709829987916 a.u. Del E: 0.529037127020302 RMSD :0.088003718396659
E: -74.954655961996622 a.u. Del E: 0.151053867991294 RMSD :0.020519849404759
E: -74.938944421788975 a.u. Del E: 0.015711540207647 RMSD :0.012108639682051
E: -74.942105960574722 a.u. Del E: 0.003161538785747 RMSD :0.000460862236915
E: -74.942079991069633 a.u. Del E: 0.000025969505089 RMSD :0.000001081074359
E: -74.942079954715680 a.u. Del E: 0.000000036353953 RMSD :0.000000052668297
E: -74.942079954042612 a.u. Del E: 0.000000000673069 RMSD :0.000000000336078
E: -74.942079954042612 a.u. Del E: 0.000000000000000 RMSD :0.000000000000080
TOTAL E(SCF) = -74.94207995404261 Hartrees
0.006673700002 seconds for scf procedure
Total time taken : 0.037254000002576504