Commits

Commits on Aug 16, 2024

Merge pull request #86 from efposadac/CI
fsmoncadaa
committedAug 16, 2024
Extended the DDCISD method to Jadamilu diagonalizer.
jacharrym
committedAug 16, 2024

Commits on Aug 15, 2024

Added the iterative diagonal dressed shift to the CISD matrix as a size-extensive correction.
jacharrym
committedAug 15, 2024

Commits on Aug 13, 2024

Renamed CI subroutines according to the module name
jacharrym
committedAug 13, 2024

Commits on Aug 12, 2024

Reorganizing CI code in modules.
jacharrym
committedAug 12, 2024
Merge pull request #85 from efposadac/tcp
fsmoncadaa
committedAug 12, 2024
Merge remote-tracking branch 'origin/master' into tcp
jacharrym
committedAug 12, 2024

Commits on Aug 11, 2024

Fixed quadrupole moment integrals.
jacharrym
committedAug 11, 2024
Adapted the code for describing Quantum Drude Oscillator (QDO) particles.
jacharrym
committedAug 11, 2024

Commits on Aug 10, 2024

Added tests for external electric field and dipole moment.
jacharrym
committedAug 10, 2024

Commits on Aug 5, 2024

Fixed the MIXED density guess. Now the mixing will be applied to e-alpha orbitals only! and it consists on taking the original alpha homo orbitals and adding 0.25 of lumo.
jacharrym
committedAug 5, 2024

Commits on Feb 29, 2024

Merge pull request #70 from efposadac/48-basis-set-from-the-input
fsmoncadaa
committedFeb 29, 2024

Commits on Feb 28, 2024

Modified the lowdin bash script to generate basis files in demon2k format directly from the input
fsmoncadaa
committedFeb 28, 2024

Commits on Feb 22, 2024

Merge pull request #69 from efposadac/68-remove-unused-hf-program-files
jacharrym
committedFeb 22, 2024
Removed unused HF program files
fsmoncadaa
committedFeb 22, 2024

Commits on Feb 19, 2024

Merge pull request #66 from efposadac/newTests
jacharrym
committedFeb 19, 2024

Commits on Feb 17, 2024

Update H2O.APMO.FCI.py
fsmoncadaa
committedFeb 17, 2024

Commits on Feb 13, 2024

Commit with some new tests regarding issues #59 CISD+, #55 molden files, #54 orbital plots, #50 DFT for positrons
fsmoncadaa
committedFeb 13, 2024

Commits on Feb 12, 2024

Merge pull request #61 from efposadac/tcp
fsmoncadaa
committedFeb 12, 2024
Undo the binary name change
jacharrym
committedFeb 12, 2024
Generalized the polarization potential fitting script for 3D systems
jacharrym
committedFeb 12, 2024

Commits on Feb 9, 2024

Merge pull request #60 from efposadac/NOCI+DFT
fsmoncadaa
committedFeb 9, 2024
Changes to perform SCF core ionized states with the goal of doing XES:
fsmoncadaa
committedFeb 9, 2024
Merge pull request #44 from efposadac/NOCI+DFT
fsmoncadaa
committedFeb 9, 2024

Commits on Nov 22, 2023

Fixing error in read plainvec test
fsmoncadaa
committedNov 22, 2023
Merge pull request #42 from efposadac/master
fsmoncadaa
committedNov 22, 2023
NOCI+DFT calculations following Yu2020 approach, with possible empirical correction to the overlap
fsmoncadaa
committedNov 22, 2023

Commits on Nov 21, 2023

Merge pull request #41 from efposadac/40-noci-with-three-helium-atoms-didnt-work
efposadac
committedNov 21, 2023
Fixed error #40 , caused by fortran strings errors in the NOCI module
fsmoncadaa
committedNov 21, 2023

Commits on Oct 6, 2023

Commits on Oct 2, 2023

Merge pull request #34 from efposadac/macos
fsmoncadaa
committedOct 2, 2023
Adding compatibility to compile with MacOS
efposadac
committedOct 2, 2023

Commits on Jul 25, 2023

Update README.md
efposadac
committedJul 25, 2023