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| Commit | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| 3d1133d (0) | FAILED | Compilation failed. | abussy | XAS_TDP| Changed external RI_XAS basis regtest from HF to LDA (such that libint compiled with maxl 4 runs) |
| 34e94c6 (-1) | FAILED | Compilation failed. | Ole Schütt | Plumed: Add ISO_C_BINDING interface |
| c7d4e6c (-2) | Ole Schütt | Toolchain: Add Plumed2 | ||
| dd13ebc (-3) | FAILED | Compilation failed. | Juerg Hutter | Finite difference for Linres Kernels (#591) |
| cfb5777 (-4) | FAILED | Compilation failed. | rybkinjr | bug fix in RPA RSE |
| 47c55e3 (-5) | FAILED | Compilation failed. | abussy | XAS_TDP| Performance refactoring of GGA kernel integration |
| 5009f88 (-6) | abussy | XAS_TDP| Set regtests to ENERGY RUN_TYPE + made !$OMP CRITICAL named section compatible with intel compilers | ||
| a957e65 (-7) | FAILED | Compilation failed. | abussy | XAS_TDP| Added EPS_PGF_XAS keyword to define basis function radii independently from ground state calculation. |
| cf644c8 (-8) | abussy | XAS_TDP| Added ENERGY_RANGE keyword in diagonalization to only compute energies in a given window. Added SYEVR warning due to instability. | ||
| e01c96e (-9) | abussy | XAS_TDP| 1) Refactoring speed of light into common/physcon.F 2) Clean-up | ||
| 2eb5016 (-10) | abussy | XAS_TDP| Updated documentation + regtests + general clean-up | ||
| b5f1812 (-11) | abussy | XAS_TDP| Enabled printing of PDOS and CUBES for LR-orbitals, also from a restart file | ||
| f1cd4a3 (-12) | abussy | XAS_TDP| Bug fixes | ||
| f224986 (-13) | abussy | XAS_TDP| Made ADMM compatible (no XC correction) | ||
| 9319f59 (-14) | abussy | XAS_TDP| Added option of doing stendard DFT (i.e. without kernel) | ||
| e2f7194 (-15) | abussy | XAS_TDP| Added electronic quadrupole oscillator strengths | ||
| d37ed58 (-16) | abussy | XAS_TDP| Enabled GGA xc-functional level kernel | ||
| d9fc7e3 (-17) | abussy | XAS_TDP| Major performance related refacoring | ||
| 84554dc (-18) | abussy | XAS_TDP| Added truncated Coulomb operator for exact exchange | ||
| e9fe9b8 (-19) | abussy | XAS_TDP| Minor changes in density projection | ||
| fda0f31 (-20) | abussy | XAS_TDP| Improved load balance in o3c Coulomb integrals | ||
| f78f626 (-21) | abussy | XAS_TDP| Generalized for open-shell UKS and ROKS | ||
| ac40d9b (-22) | abussy | XAS_TDP| Full TDDFT refactorization: stop using iterative sqrt and inverse for matrix | ||
| af9eff1 (-23) | abussy | XAS_TDP| Reorganized input keywords for clarity + enable all LDA LIBXC functionals | ||
| e1f9221 (-24) | abussy | XAS_TDP| SOC performance refactoring + SOC oscillator strengths | ||
| f538d00 (-25) | abussy | XAS_TDP| New N_EXCITED keyword to define how many excitation energies to compute/keep + some refactorization | ||
| 4cee207 (-26) | abussy | XAS_TDP| Added SOC based on quasi-degenerate-perturbation-theory (QDPT) | ||
| e6dc58b (-27) | abussy | XAS_TDP| Full TDDFT reformulated as an Hermitian eigenvalue problem | ||
| 4a0be9a (-28) | abussy | XAS_TDP| 1) Print spectral information in external file 2) Made all XAS_TDP eigenvalue problem matrices symmetric by using the Q projector | ||
| 55b1c80 (-29) | abussy | XAS_TDP| Exchange and Coulomb kernels + singlet/triplet excitations | ||
| f06e697 (-30) | abussy | XAS_TDP|Added RI Coulomb kernel matrix + some refactorization | ||
| fe95577 (-31) | abussy | XAS_TDP|Added routines to solve the non-hermitian problem by full diagonalization + first step towards RI treatment of Coulomb and exchagne kernel | ||
| e412bb3 (-32) | abussy | XAS_TDP|Restricted to Tamm Dancoff with full diagonalization and dipole oscillator strength | ||
| 4b9df4b (-33) | abussy | XAS_TDP| 1) Creation of XAS_TDP input section and related keywords 2) Donor state identification among (potentially localized) core MOs | ||
| c67de69 (-34) | Matthias Krack | Move to Intel compiler version 19.0.4.243 | ||
| b7e6611 (-35) | Tiziano Müller | docker: leverage Git to run formatting checks only on changed files | ||
| 7c29629 (-36) | Tiziano Müller | pre-commit-config: add doxify config | ||
| 00994b2 (-37) | Tiziano Müller | doxify: cleanup scripts | ||
| 4c5ad5b (-38) | Tiziano Müller | add make target and pre-commit hook to regenerate data files | ||
| 25c99fb (-39) | Tiziano Müller | conventions&pre-commit: implement and use suppressions for analyze_src | ||
| f43ba16 (-40) | Tiziano Müller | tools/conventions: exclude git submodules in analyze_src | ||
| 0c20774 (-41) | FAILED | Compilation failed. | Tiziano Müller | input: fix off-by-one mistake |
| 5eeec4c (-42) | Tiziano Müller | input_parsing: generate meaningful error message when parsing reals | ||
| 68cf35c (-43) | FAILED | Compilation failed. | Juerg Hutter | Calculate molecular electric moments (#569) |
| 2ce936a (-44) | FAILED | Compilation failed. | Ole Schütt | Refactor array_sort.fypp |
| a55d878 (-45) | FAILED | Compilation failed. | Frederick Stein | Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp |
| 54f07ad (-46) | Frederick Stein | Tests: Fix thresholds MP2/RPA | ||
| dcce26e (-47) | FAILED | Compilation failed. | Frederick Stein | Tests: Fix threshold, Accelerate double hybrids |
| b5dc086 (-48) | Frederick Stein | Tests: Reduce execution time of MP2/RPA/GW regtests further | ||
| 0834267 (-49) | Frederick Stein | tests: Reduce runtime QS/regtest-mp2-grad/O2_dyn_mme.inp | ||
| 79ad582 (-50) | Frederick Stein | Tests: Increases tolerances of some regtests | ||
| 1cc631c (-51) | Frederick Stein | Tests: Accelerate regtests MP2/RPA/GW | ||
| 8deed12 (-52) | Frederick Stein | Fix typo | ||
| 8eb0e18 (-53) | Frederick Stein | Make pretty | ||
| 455467d (-54) | Frederick Stein | WFC: Fix false col_global sum bug for SVD After calculating the 2c integrals, we perform an eigenvalue decomposition in parallel in groups. Due to numerical issues, there will be a different number between the different subgroups of positive eigenvalues leading to bugs in the MP2 and RPA code. | ||
| 929405a (-55) | Frederick Stein | WFC: Simplify and refactor mp2_ri_2c | ||
| 0402808 (-56) | Frederick Stein | WFC: Split mp2_integrals.F | ||
| f66fdbb (-57) | Frederick Stein | MP2: Split and Refactor mp2_gpw.F, add lr potential | ||
| 6bbc344 (-58) | Frederick Stein | WFC: Move preparation for GPW to integration routines and reorder routines. | ||
| 293be8a (-59) | Frederick Stein | RPA: Move regtests for kpoints to cubic scaling (like with GW) | ||
| 1814088 (-60) | Frederick Stein | WFC: Coulomb metric as default for RI_METRIC without IM_TIME, Cleanup | ||
| 229a9cc (-61) | Frederick Stein | WFC: Bugfix MME | ||
| 106ce9c (-62) | Frederick Stein | WFC: Split Test directory regtest-wfc-lr | ||
| 804d45a (-63) | Frederick Stein | WFC: Change interface in mp2_eri.F | ||
| 7290c43 (-64) | Frederick Stein | WFC: Add MME integrals for longrange | ||
| c36efa6 (-65) | Frederick Stein | MP2/RPA: Add longrange potential | ||
| 1b19bdf (-66) | Frederick Stein | Tests: Remove regtest-ri-rpa/RI_RPA_H2O_im_time_minimax | ||
| 0a87912 (-67) | Frederick Stein | MP2/RPA: Added SVD as alternative for Cholesky | ||
| 5566d17 (-68) | FAILED | Compilation failed. | Ole Schütt | Create package pw_env |
| cf24814 (-69) | FAILED | Compilation failed. | Ronald Cohen | Update input_cp2k_dft.F |
| 74ef05b (-70) | FAILED | Compilation failed. | Juerg Hutter | vdW-DF functionals data files (#559) |
| 70544ca (-71) | FAILED | Compilation failed. | Juerg Hutter | Refactoring of molecular states, spin polarization for molecular dipoles (#558) |
| 2cd413e (-72) | FAILED | Compilation failed. | Patrick Seewald | Cubic scaling RPA: group sizes no longer needed in input (#553) |
| 6d0e192 (-73) | FAILED | Compilation failed. | Matthias Krack | Update reference value |
| 509d6eb (-74) | Matthias Krack | Stabilize SE h2o_vib test numerically | ||
| 43f50e2 (-75) | FAILED | Compilation failed. | cschran | HELIUM: Fix copyright banner |
| e0f35b5 (-76) | cschran | HELIUM: Fix unused dummy arguments | ||
| f88c4c6 (-77) | cschran | HELIUM: Fix conversion error | ||
| 67dafef (-78) | cschran | HELIUM: Correct worm regtests | ||
| 37f251d (-79) | cschran | HELIUM: Restore old init to conserve Ceperly regtests | ||
| 3ffad99 (-80) | cschran | HELIUM: Correct energy/force and plength average | ||
| a7b22e4 (-81) | cschran | HELIUM: Correct acceptance ratio | ||
| 675757b (-82) | cschran | HELIUM: Print correct MC statistics | ||
| b5dbac1 (-83) | cschran | HELIUM: Remove total action routines from testing | ||
| 1b6d4c9 (-84) | cschran | HELIUM: Clean up included old parts of code | ||
| 01ee180 (-85) | cschran | HELIUM: Clean up included old parts of code | ||
| 84e78a3 (-86) | cschran | HELIUM: Add Felix Uhl [fuhl] credit | ||
| 1cbdb02 (-87) | cschran | HELIUM: Add keywords for worm move control | ||
| e7023df (-88) | cschran | HELIUM: Forward in memory path construct | ||
| 4dc9290 (-89) | cschran | HELIUM: pretty | ||
| d22b847 (-90) | cschran | HELIUM: helium_update_coord_system public | ||
| 0c9187e (-91) | cschran | HELIUM: Fix droplet radius for solute-He | ||
| f9e06c9 (-92) | cschran | HELIUM: Canonical worm [fuhl] and cleanup+improv [cschran] | ||
| beaa17b (-93) | FAILED | Compilation failed. | Ole Schütt | Prettify |
| b97225a (-94) | Ole Schütt | Docker: Use git reset instead of checkout | ||
| c27c7b5 (-95) | FAILED | Compilation failed. | Ole Schütt | Adjust tolerance of CH-hfx-md.inp |
| e35496b (-96) | FAILED | Compilation failed. | Juerg Hutter | Add more regtests for polarizability debug (#552) |
| f34d7e4 (-97) | FAILED | Compilation failed. | Juerg Hutter | Vib analysis non-distributed |
| 834f4c2 (-98) | Juerg Hutter | vdW-DF type functionals: renaming, update of LDA functionals, some new regtests (suggestion by Per Hyldgaard) | ||
| 7863fcd (-99) | FAILED | Compilation failed. | Juerg Hutter | Debug using finite field differences for dipole and polarizability. … (#549) |
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Page last updated: 2019-10-28T15:05:17