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Commits on Aug 6, 2019

• Fixed paths to input file and basis_set to be relative and not absolute

  

  abdullah

  committedAug 6, 2019
  91b6c34

Commits on Aug 3, 2019

• Finished basic iteration cycle for simple hartree-fock

  

  abdullah

  committedAug 3, 2019
  8701366

Commits on Aug 2, 2019

• Cleaned up printing code; Problem with 6-31g and DZP basis-sets, they don't work after some seemingly arbitrary index in the integral matrix

  

  abdullah

  committedAug 2, 2019
  721733a

Commits on Jul 25, 2019

• Finished Hartree-Fock initialisation function

  

  abdullah

  committedJul 25, 2019
  73c1fff

Commits on Jul 24, 2019

• Started HF routine based on Crawdad project

  

  abdullah

  committedJul 24, 2019
  ce42d43

• Currently finalised ERI code. Will need to test with HF routine. Actually should write unit tests too.

  

  abdullah

  committedJul 24, 2019
  1af8fed

• Added ERI calculation; experimenting with compound indices when generating array

  

  abdullah

  committedJul 24, 2019
  2be6c81

Commits on Jul 23, 2019

• Fixed nuclear integral incorrect values; Was adding to an uninitialised Eigen Array so was getting funky values; initialising to zero worked

  

  abdullah

  committedJul 23, 2019
  0a8b87a

• Fixed R function recursive call problem (I forgot to decrement some of the other indices in function call); values are, of course, very slightly off though so I need to check that

  

  abdullah

  committedJul 23, 2019
  d9944cc

Commits on Jul 22, 2019

• Added contracted normalisation constant from valeev/goings and fixed basis reading function - I had mixed up the coefficient and exponent for SP

  

  abdullah

  committedJul 22, 2019
  3c49980

• Added nuclear attraction integral routine; check value for H2; set up unit testing

  

  abdullah

  committedJul 22, 2019
  a4cbe73

• Unhid docs/ and added boys function implementation using 1F1 hypergeometric function

  

  abdullah

  committedJul 22, 2019
  5fa445b

• Fixed normalisation function (it was giving incorrect norm values)

  

  abdullah

  committedJul 22, 2019
  4b7d300

• Refactored Kinetic integral routine

  

  abdullah

  committedJul 22, 2019
  a28ec86

Commits on Jul 21, 2019

• Converted floats to doubles and added kinetic integral routine

  

  abdullah

  committedJul 21, 2019
  3dab997

Commits on Jul 20, 2019

• Updated README and added some citations

  

  abdullah

  committedJul 20, 2019
  eb15a0b

• Added documentation for most - if not all - code. Start unit testing.

  

  abdullah

  committedJul 20, 2019
  c2af8e1

• Added function for contracted gaussian overlap calculation; Start writing tests for it

  

  abdullah

  committedJul 20, 2019
  c2e293c

• Added doxygen documentation; Need to fill in detail for Atom, BasisFunction and Molecule

  

  abdullah

  committedJul 20, 2019
  fe2bb59

• Added overlap routine; Need to add tests and docs

  

  abdullah

  committedJul 20, 2019
  1042e3a

• Changed from THO to MD scheme

  

  abdullah

  committedJul 20, 2019
  a1c1835

Commits on Mar 6, 2019

• Cleaned up kinetic code - incorrect values

  

  abdullah

  committedMar 6, 2019
  26362ef

Commits on Mar 5, 2019

• Kinetic code clean up - still not working though aAAAAaaAAAAaAA

  

  abdullah

  committedMar 5, 2019
  4940b84

Commits on Mar 3, 2019

• Kinetic integral code done, maths is wrong

  

  abdullah

  committedMar 3, 2019
  0c2b12b

• Overlap integral outputting

  

  abdullah

  committedMar 3, 2019
  0cefc97

Commits on Mar 1, 2019

• Overlap implementation looks okay. Test values now

  

  abdullah

  committedMar 1, 2019
  60a9f93

• Need to figure out if there's a built in distance calculation for Eigen

  

  abdullah

  committedMar 1, 2019
  01ad5a3

• Started on overlap integral as per THO paper

  

  abdullah

  committedMar 1, 2019
  6746414

Commits on Feb 28, 2019

• Working f function for overlap integral

  

  abdullah

  committedFeb 28, 2019
  add3f2f

• Fixed integral factory functionality

  

  abdullah

  committedFeb 28, 2019
  abe3383

Commits on Feb 26, 2019

• Simplifying the Integral code

  

  abdullah

  committedFeb 26, 2019
  2cd51eb

Commits on Feb 25, 2019

• Removed vscode

  

  abdullah

  committedFeb 25, 2019
  77d39a1

• hiding some folders:

  

  abdullah

  committedFeb 25, 2019
  75bf86c

• Started integral routine based on handbook (which is based on THO paper from my understanding)

  

  abdullah

  committedFeb 25, 2019
  f438031

Commits on Oct 22, 2018

• Abstraction continued

  

  abdullah

  committedOct 22, 2018
  75bcf48

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