updating erkale branch #106
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…luation Non orthogonal CI changes to print more information on energy contributions
…pha orbitals only! and it consists on taking the original alpha homo orbitals and adding 0.25 of lumo. What I was thinking before???
Added the external electric field potential with the fixed charges. Included the E+A species for the mixed density guess
…les. Inspired on the paper: M. Sadhukhan and F. R. Manby, “ Quantum mechanics of Drude oscillators with full Coulomb interaction,” Phys. Rev. B 94, 115106 ( 2016). 10.1103/physrevb.94.115106 but extended for molecular orbitals instead of atomic orbitals (apparently)
Added two tests for BOA and APMO.
Multipole moment changes and QDO addition
Cleaning old parts.
…ze-extensive correction. See the papers 10.1016/j.chemphys.2007.07.001 and 10.1063/5.0182498
CI merge to master
Selected Configuration Interaction (SCI) methods: - Adaptive Sampling CI (ASCI) Based on 10.1063/1.4955109 It's neccessary to implement an efficient sorting algorithm
Implementation of SCI method
bring master updates to my branch, to find why a FCI test failed
…ntly submitted paper. Improved NOCI in parallel, by running several SCFs at the same time. This involved moving away from MolecularSystem_instance and Wavefunction_instance public structures, and removing public structures from DFT program (Grid, Functionals). Split NonOrthogonalCI module into smaller modules. Added two RoCI tests, and one KS test for positron-electron correlation. Remove duplicate "getNameOfSpecie" routine. Fixed issues #79 #83
Improved the plots and cubes from the output program, adding options …
…he mass from the isotope as the default value for the nuclear mass. Solves issues #31 and #100 Added the option to define "eta" (particles per orbital) directly from the input. As example, one test defining positron in closed shell. Removed the TIP4P particles and potentials from lib/databases, and now they are passed directly from the input (see these tests as examples). Added a test for the isotopes mass. Merged externalPotential and interPotential into a single module GTFpotential Now the script moves the fchk to/from the scratch. Also, when looking for the coefficients from these files, now it does not stop when it fails to find a fchk for a species, instead does a HCore guess. However, the fchks tests are still missing (related to #103)
The tests worked because I didnt remove the potential files from the lib/ folder so it read those and got the correct result
Adding options to add custom potentials and particles. Also setting t…
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