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Commits on Nov 5, 2021

• Harris functional MAO: correct printing in parallel case (cp2k#1728)

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• Harris Functional with MAOs: Add additional options (cp2k#1726)

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Commits on Nov 2, 2021

• Dipole moments (non periodic) for Harris functionals (cp2k#1720)

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Commits on Oct 14, 2021

• Adjust regtest accuracies (cp2k#1679)

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Commits on Oct 13, 2021

• Adjust regtest (cp2k#1675)

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Commits on Oct 12, 2021

• Ajust regtests and coding conventions (cp2k#1673)

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Commits on Oct 11, 2021

• TDDFT Forces (beta version) (cp2k#1670)

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Commits on Jul 20, 2021

• xTB nonbonded: output information adjusted (cp2k#1596)

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Commits on Jul 16, 2021

• Bug fix xTB nonbonded potential, reset regtests (cp2k#1593)

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Commits on Jul 9, 2021

• Coding conventions (cp2k#1581)

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• Example for Feynman-Hibbs potential

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• xTB ghost particles, bug fix for xTB GENPOT

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• Tip Scan module base implementation

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Commits on Jun 8, 2021

• Print reference point for TB dipole calculation. (cp2k#1553)

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Commits on Jun 7, 2021

• PP and Basis Sets (cp2k#1551)

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Commits on May 31, 2021

• Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments (cp2k#1547)

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Commits on May 27, 2021

• Remove extra force reset (cp2k#1542)

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• CP2K functionals (cp2k#1539)

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Commits on May 25, 2021

• xTB nonbonded/halogen correction: correct output energies (parallel) (cp2k#1538)

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Commits on Apr 27, 2021

• Warning and issues reported by CCE cp2k#1490 (cp2k#1492)

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Commits on Apr 22, 2021

• fix(?) access to undefined reference nb_rep. (cp2k#1449) (cp2k#1475)

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Commits on Apr 16, 2021

• dipole update TB (minor, still problems with PBC) (cp2k#1473)

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Commits on Apr 15, 2021

• remove debug code (cp2k#1471)

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Commits on Apr 14, 2021

• Fix some recent issues (cp2k#1469)

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Commits on Mar 9, 2021

• xTB/DFTB stress tensor with efield (cp2k#1405)

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Commits on Feb 1, 2021

• Issue cp2k#1332 (cp2k#1344)

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Commits on Jan 27, 2021

• Improve valence electron test (cp2k#1333)

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• cp2k#1293 and cp2k#1327 (cp2k#1331)

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Commits on Jan 15, 2021

• Possible fixes for cp2k#1289 cp2k#1292 # 1293 (cp2k#1309)

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Commits on Jan 14, 2021

• Initial guess based on standard core definitions. (cp2k#1308)

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Commits on Jan 5, 2021

• Atomic occupation for initial guess (cp2k#1285)

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Commits on Jan 4, 2021

• Fixed: calculate_vxc_atom dereferences disassociated pointer (cp2k#1271) (cp2k#1277)

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Commits on Dec 30, 2020

• Remove get NATOM from build_overlap_matrix_low (cp2k#1264)

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Commits on Dec 11, 2020

• Fix initialization for GRB ATOM with n=0 (cp2k#1216)

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Commits on Dec 10, 2020

• Update GRB Basis: allow for 0 polarization functions (cp2k#1214)

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