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7 days ago [d24b72b] by Ben Peyton: <br/> Applied clang-format<br/>

7 days ago [d24b72b] by Ben Peyton:
Applied clang-format

9 days ago [24a0e83] by GitHub: <br/> Updated SNS-MP2 licensing info<br/>

9 days ago [24a0e83] by GitHub:
Updated SNS-MP2 licensing info

9 days ago [0800118] by GitHub: <br/> Updated SNS-MP2 docs to reflect licensing<br/>

9 days ago [0800118] by GitHub:
Updated SNS-MP2 docs to reflect licensing

9 days ago [d0bd6a0] by Andy Simmonett: <br/> Migrate some existing wiki docs into sphinxman (#848)<br/>

9 days ago [d0bd6a0] by Andy Simmonett:
Migrate some existing wiki docs into sphinxman (#848)

9 days ago [38b8f48] by Andy Simmonett: <br/> Re-enables sanitizer flags with the CMake superbuild (#845)<br/>

9 days ago [38b8f48] by Andy Simmonett:
Re-enables sanitizer flags with the CMake superbuild (#845)

10 days ago [c73b8f8] by David Sherrill: <br/> More c1_deep_copy cleanup<br/>

10 days ago [c73b8f8] by David Sherrill:
More c1_deep_copy cleanup

10 days ago [b271055] by David Sherrill: <br/> Cleanup for c1_deep_copy functionality<br/>

10 days ago [b271055] by David Sherrill:
Cleanup for c1_deep_copy functionality

10 days ago [8990b70] by Ben Peyton: <br/> Adding tests for rot and pol get_variables() check<br/>

10 days ago [8990b70] by Ben Peyton:
Adding tests for rot and pol get_variables() check

11 days ago [5ac1e78] by Ben Peyton: <br/> Adding glossary entries and autodoc-er comments<br/>

11 days ago [5ac1e78] by Ben Peyton:
Adding glossary entries and autodoc-er comments

11 days ago [82ef3fa] by Ben Peyton: <br/> Removing include statement comments<br/>

11 days ago [82ef3fa] by Ben Peyton:
Removing include statement comments

11 days ago [9089548] by Ben Peyton: <br/> Polarizabilities now also dump all values<br/>

11 days ago [9089548] by Ben Peyton:
Polarizabilities now also dump all values

11 days ago [6b69b65] by Ben Peyton: <br/> Fix to dump all rotation values calculated to get_variables() dictionary instead of just the last computed<br/>

11 days ago [6b69b65] by Ben Peyton:
Fix to dump all rotation values calculated to get_variables() dictionary instead of just the last computed

12 days ago [1e53835] by Lori A. Burns: <br/> Skips compensating OS environ setting, when environ no longer used, references psi4/psi4#851<br/>

12 days ago [1e53835] by Lori A. Burns:
Skips compensating OS environ setting, when environ no longer used, references psi4/psi4#851

12 days ago [c0a6559] by Lori A. Burns: <br/> Allow user to fail CMake config if pkg not externally detected, references psi4/psi4#854<br/>

12 days ago [c0a6559] by Lori A. Burns:
Allow user to fail CMake config if pkg not externally detected, references psi4/psi4#854

13 days ago [eeb7bd8] by GitHub: <br/> Updating documentation<br/>

13 days ago [eeb7bd8] by GitHub:
Updating documentation

2 weeks ago [0d37eab] by Jonathon Misiewicz: <br/> libmintsgshell cleanup. Changed handling of 0 coefficient contraction.<br/>

2 weeks ago [0d37eab] by Jonathon Misiewicz:
libmintsgshell cleanup. Changed handling of 0 coefficient contraction.

2 weeks ago [076a838] by David Sherrill: <br/> Add some consts<br/>

2 weeks ago [076a838] by David Sherrill:
Add some consts

2 weeks ago [46dcbbb] by David Sherrill: <br/> Complete Wavefunction::c1_deep_copy()<br/>

2 weeks ago [46dcbbb] by David Sherrill:
Complete Wavefunction::c1_deep_copy()

2 weeks ago [141146f] by David Sherrill: <br/> Change dfocc to get h and S from Wavefunction, not disk. Correct ao2so vs so2ao mixup in Wavefunction::c1_deep_copy<br/>

2 weeks ago [141146f] by David Sherrill:
Change dfocc to get h and S from Wavefunction, not disk. Correct ao2so vs so2ao mixup in Wavefunction::c1_deep_copy

2 weeks ago [e6b8133] by David Sherrill: <br/> Minor fixups after rebasing to master<br/>

2 weeks ago [e6b8133] by David Sherrill:
Minor fixups after rebasing to master

2 weeks ago [d08c541] by David Sherrill: <br/> Fix typo in constructor<br/>

2 weeks ago [d08c541] by David Sherrill:
Fix typo in constructor

2 weeks ago [2ed7ec5] by David Sherrill: <br/> Turn Wavefunction::c1_deep_copy into a "free function" where the c1-ness is read from an extra c1 BasisSet argument<br/>

2 weeks ago [2ed7ec5] by David Sherrill:
Turn Wavefunction::c1_deep_copy into a "free function" where the c1-ness is read from an extra c1 BasisSet argument

2 weeks ago [a40a0d1] by David Sherrill: <br/> Update wavefunction.h for "free function" c1_deep_copy<br/>

2 weeks ago [a40a0d1] by David Sherrill:
Update wavefunction.h for "free function" c1_deep_copy

2 weeks ago [257132a] by David Sherrill: <br/> Update export_wavefunction.cc<br/>

2 weeks ago [257132a] by David Sherrill:
Update export_wavefunction.cc

2 weeks ago [1b3a048] by David Sherrill: <br/> Alter scf_helper to build c1 Wavefunction _after_ scf calc for the improvement of post-HF convergence<br/>

2 weeks ago [1b3a048] by David Sherrill:
Alter scf_helper to build c1 Wavefunction _after_ scf calc for the improvement of post-HF convergence

2 weeks ago [0458729] by David Sherrill: <br/> More work on c1_deep_copy(), update some documentation<br/>

2 weeks ago [0458729] by David Sherrill:
More work on c1_deep_copy(), update some documentation

2 weeks ago [112bdbc] by David Sherrill: <br/> Refactor redundant D_subset_helper and F_subset_helper<br/>

2 weeks ago [112bdbc] by David Sherrill:
Refactor redundant D_subset_helper and F_subset_helper

2 weeks ago [ee26136] by David Sherrill: <br/> Add general Wavefunction::matrix_subset_helper() that can replace D_subset_helper and F_subset_helper<br/>

2 weeks ago [ee26136] by David Sherrill:
Add general Wavefunction::matrix_subset_helper() that can replace D_subset_helper and F_subset_helper

2 weeks ago [c1f10d4] by David Sherrill: <br/> Fix error in D_subset_helper() and F_subset_helper() for wrong irrep block of D/F in case of non-symmetric matrices (probably not tested b/c these probably always symmetric)<br/>

2 weeks ago [c1f10d4] by David Sherrill:
Fix error in D_subset_helper() and F_subset_helper() for wrong irrep block of D/F in case of non-symmetric matrices (probably not tested b/c these probably always symmetric)

2 weeks ago [b3258a4] by David Sherrill: <br/> Working on new c1_deep_copy() for wavefunction<br/>

2 weeks ago [b3258a4] by David Sherrill:
Working on new c1_deep_copy() for wavefunction

2 weeks ago [599505d] by David Sherrill: <br/> Fix const-ness of Wavefunction.c1_deep_copy. Temporarily reverts py-side for testing.<br/>

2 weeks ago [599505d] by David Sherrill:
Fix const-ness of Wavefunction.c1_deep_copy. Temporarily reverts py-side for testing.

2 weeks ago [041ec99] by David Sherrill: <br/> First attempts at Wavefunction.c1_deep_copy.<br/>

2 weeks ago [041ec99] by David Sherrill:
First attempts at Wavefunction.c1_deep_copy.

2 weeks ago [1da427e] by David Sherrill: <br/> Updates Libint 1.2.0 @ evaleev/libint <-- libint 1.1.6 @ psi4/libint<br/>

2 weeks ago [1da427e] by David Sherrill:
Updates Libint 1.2.0 @ evaleev/libint <-- libint 1.1.6 @ psi4/libint

2 weeks ago [f03a896] by Andy Simmonett: <br/> Use std::make_shared almost everywhere (#836)<br/>

2 weeks ago [f03a896] by Andy Simmonett:
Use std::make_shared almost everywhere (#836)

2 weeks ago [2d7f16f] by GitHub: <br/> Update plugin_snsmp2.rst<br/>

2 weeks ago [2d7f16f] by GitHub:
Update plugin_snsmp2.rst

2 weeks ago [c134037] by Shannon Houck: <br/> Fixed formatting on last line of sns-mp2 doc<br/>

2 weeks ago [c134037] by Shannon Houck:
Fixed formatting on last line of sns-mp2 doc

2 weeks ago [04fd93d] by Shannon Houck: <br/> Fixed a minor error in the sns-mp2 doc<br/>

2 weeks ago [04fd93d] by Shannon Houck:
Fixed a minor error in the sns-mp2 doc

2 weeks ago [ad557f8] by Shannon Houck: <br/> Still messing around with the sns-mp2 docs!<br/>

2 weeks ago [ad557f8] by Shannon Houck:
Still messing around with the sns-mp2 docs!

2 weeks ago [dca40b4] by Shannon Houck: <br/> Fixed a few small errors in the sns-mp2 docs<br/>

2 weeks ago [dca40b4] by Shannon Houck:
Fixed a few small errors in the sns-mp2 docs

2 weeks ago [d8d9931] by Shannon Houck: <br/> Added SNS-MP2 plugin and documentation.<br/>

2 weeks ago [d8d9931] by Shannon Houck:
Added SNS-MP2 plugin and documentation.

2 weeks ago [3ce7404] by Kirk C Pearce: <br/> Fix cookbook-rohf-orb-rot test<br/>

2 weeks ago [3ce7404] by Kirk C Pearce:
Fix cookbook-rohf-orb-rot test

3 weeks ago [8bcb450] by Daniel Smith: <br/> SAPT: Small tweak to FDDS v2rho option<br/>

3 weeks ago [8bcb450] by Daniel Smith:
SAPT: Small tweak to FDDS v2rho option

3 weeks ago [60ce3e4] by Daniel Smith: <br/> SAPT: Potentially cleans up small wiggles in FDDS dispersion PES<br/>

3 weeks ago [60ce3e4] by Daniel Smith:
SAPT: Potentially cleans up small wiggles in FDDS dispersion PES

3 weeks ago [039ba9f] by GitHub: <br/> Fix advanced SAPT example<br/>

3 weeks ago [039ba9f] by GitHub:
Fix advanced SAPT example

4 weeks ago [69c90bd] by Daniel Smith: <br/> EP2: Removes some problematic pragmas<br/>

4 weeks ago [69c90bd] by Daniel Smith:
EP2: Removes some problematic pragmas

4 weeks ago [3c1bffc] by Daniel Smith: <br/> JSON: Tweaks to memory and driver functionality<br/>

4 weeks ago [3c1bffc] by Daniel Smith:
JSON: Tweaks to memory and driver functionality

4 weeks ago [7faf754] by Jonathon Misiewicz: <br/> Added ANO0 metadata.<br/>

4 weeks ago [7faf754] by Jonathon Misiewicz:
Added ANO0 metadata.

4 weeks ago [8a304c0] by Daniel Smith: <br/> Export_functional now uses make_shared<br/>

4 weeks ago [8a304c0] by Daniel Smith:
Export_functional now uses make_shared

4 weeks ago [9575ede] by Daniel Smith: <br/> This is why we cant have nice things<br/>

4 weeks ago [9575ede] by Daniel Smith:
This is why we cant have nice things

4 weeks ago [d1d6bd9] by GitHub: <br/> Update dft.rst<br/>

4 weeks ago [d1d6bd9] by GitHub:
Update dft.rst

4 weeks ago [a5fcd30] by Daniel Smith: <br/> DFT: Fixes managed DFTGrid object issue<br/>

4 weeks ago [a5fcd30] by Daniel Smith:
DFT: Fixes managed DFTGrid object issue

4 weeks ago [b935110] by Daniel Smith: <br/> DFT: VV10 now allocates own points functions to avoid max_point/function mismatch between DFT grid<br/>

4 weeks ago [b935110] by Daniel Smith:
DFT: VV10 now allocates own points functions to avoid max_point/function mismatch between DFT grid

4 weeks ago [21e0fc9] by Psinet for mac: <br/> Fix the efp path I broke. tidying<br/>

4 weeks ago [21e0fc9] by Psinet for mac:
Fix the efp path I broke. tidying

5 weeks ago [94b2ae0] by Psinet for mac: <br/> Allow Intel + !AppleClang + OpenMP to configure<br/>

5 weeks ago [94b2ae0] by Psinet for mac:
Allow Intel + !AppleClang + OpenMP to configure

5 weeks ago [99ad05f] by Psinet for mac: <br/> Adjust PSIDATADIR refs to P::e.[gs]et_datadir()<br/>

5 weeks ago [99ad05f] by Psinet for mac:
Adjust PSIDATADIR refs to P::e.[gs]et_datadir()

5 weeks ago [cc9945f] by Psinet for mac: <br/> Get P::e out of the envvar business. Fix PSI_SCRATCH that results.<br/>

5 weeks ago [cc9945f] by Psinet for mac:
Get P::e out of the envvar business. Fix PSI_SCRATCH that results.

5 weeks ago [8633f50] by Jonathon Misiewicz: <br/> Added N to ano0 basis set.<br/>

5 weeks ago [8633f50] by Jonathon Misiewicz:
Added N to ano0 basis set.

6 weeks ago [f725b1b] by Andy Simmonett: <br/> Fix initialization of Fortran run-time (#821)<br/>

6 weeks ago [f725b1b] by Andy Simmonett:
Fix initialization of Fortran run-time (#821)

6 weeks ago [13e447a] by GitHub: <br/> Update pcmsolver.rst<br/>

6 weeks ago [13e447a] by GitHub:
Update pcmsolver.rst

8 weeks ago [97fcad7] by Daniel Smith: <br/> DFT: Fixes custom dft_func for gradients<br/>

8 weeks ago [97fcad7] by Daniel Smith:
DFT: Fixes custom dft_func for gradients

8 weeks ago [03c5730] by Roberto Di Remigio: <br/> Fix wrong verbosity switch for make<br/>

8 weeks ago [03c5730] by Roberto Di Remigio:
Fix wrong verbosity switch for make

8 weeks ago [b39e6a8] by Roberto Di Remigio: <br/> Make Psi4 buildable with Ninja<br/>

8 weeks ago [b39e6a8] by Roberto Di Remigio:
Make Psi4 buildable with Ninja

8 weeks ago [2d9ecc4] by Roberto Di Remigio: <br/> Ignore directories whose name starts with build<br/>

8 weeks ago [2d9ecc4] by Roberto Di Remigio:
Ignore directories whose name starts with build

8 weeks ago [e4955b4] by Lori A. Burns: <br/> Convert a few stray dft_functional test cases<br/>

8 weeks ago [e4955b4] by Lori A. Burns:
Convert a few stray dft_functional test cases

8 weeks ago [b6faa2b] by Lori A. Burns: <br/> Pin Pybind11 to exactly 2.0.0<br/>

8 weeks ago [b6faa2b] by Lori A. Burns:
Pin Pybind11 to exactly 2.0.0

8 weeks ago [96d5710] by Daniel Smith: <br/> FIX: props2 comment about multipole COM<br/>

8 weeks ago [96d5710] by Daniel Smith:
FIX: props2 comment about multipole COM

8 weeks ago [a3c2407] by Sina: <br/> Adding CV and Aug functions to cc-pV5Z basis for Li and Be<br/>

8 weeks ago [a3c2407] by Sina:
Adding CV and Aug functions to cc-pV5Z basis for Li and Be

8 weeks ago [375cb83] by Daniel Smith: <br/> FIX: Tightens up a few tests<br/>

8 weeks ago [375cb83] by Daniel Smith:
FIX: Tightens up a few tests

9 weeks ago [ca66c86] by Sina: <br/> Adding Li and Be to the basis<br/>

9 weeks ago [ca66c86] by Sina:
Adding Li and Be to the basis

9 weeks ago [9cec2eb] by adabbott: <br/> Minor rewording, added note about behavior of psivars with weird computations<br/>

9 weeks ago [9cec2eb] by adabbott:
Minor rewording, added note about behavior of psivars with weird computations

9 weeks ago [d8e29e3] by Lori A. Burns: <br/> Make psi fail when opt fail, fixes psi4/psi4#800<br/>

9 weeks ago [d8e29e3] by Lori A. Burns:
Make psi fail when opt fail, fixes psi4/psi4#800

9 weeks ago [0e3ada6] by Lori A. Burns: <br/> Acknowledge ncc Cfour module, add quad excitation mtds.<br/>

9 weeks ago [0e3ada6] by Lori A. Burns:
Acknowledge ncc Cfour module, add quad excitation mtds.

9 weeks ago [f056129] by Lori A. Burns: <br/> Fix threading for P4C4<br/>

9 weeks ago [f056129] by Lori A. Burns:
Fix threading for P4C4

9 weeks ago [ea655d3] by adabbott: <br/> added initial examples and explanations<br/>

9 weeks ago [ea655d3] by adabbott:
added initial examples and explanations

9 weeks ago [918c2b7] by GitHub: <br/> Fix the RST for command line help<br/>

9 weeks ago [918c2b7] by GitHub:
Fix the RST for command line help

9 weeks ago [ef28cae] by Lori A. Burns: <br/> Update samples<br/>

9 weeks ago [ef28cae] by Lori A. Burns:
Update samples

9 weeks ago [7279920] by Lori A. Burns: <br/> DFT: Allow frac_nuke to at least run<br/>

9 weeks ago [7279920] by Lori A. Burns:
DFT: Allow frac_nuke to at least run

9 weeks ago [fe87365] by Lori A. Burns: <br/> DFT: np accessor, REF and OMEGA checks, etc.<br/>

9 weeks ago [fe87365] by Lori A. Burns:
DFT: np accessor, REF and OMEGA checks, etc.

9 weeks ago [9b0ffa1] by Lori A. Burns: <br/> DFT: Adds test for omega wetting xB97X & wB97<br/>

9 weeks ago [9b0ffa1] by Lori A. Burns:
DFT: Adds test for omega wetting xB97X & wB97

9 weeks ago [84f4b28] by Lori A. Burns: <br/> DFT: Get frac_traverse mostly working, except for first point, add test.<br/>

9 weeks ago [84f4b28] by Lori A. Burns:
DFT: Get frac_traverse mostly working, except for first point, add test.

9 weeks ago [dbbfba8] by Lori A. Burns: <br/> DFT: Fix up ip_fitting<br/>

9 weeks ago [dbbfba8] by Lori A. Burns:
DFT: Fix up ip_fitting

9 weeks ago [94f1ff6] by Daniel Smith: <br/> DFT: Allows LRC-wPBE to change omega on the fly<br/>

9 weeks ago [94f1ff6] by Daniel Smith:
DFT: Allows LRC-wPBE to change omega on the fly

9 weeks ago [f5d87d6] by Daniel Smith: <br/> DFT: Fixes name/alias name error in exception<br/>

9 weeks ago [f5d87d6] by Daniel Smith:
DFT: Fixes name/alias name error in exception

9 weeks ago [9506488] by Daniel Smith: <br/> DFT: Adds omega setting support for full LibXC superfuncs<br/>

9 weeks ago [9506488] by Daniel Smith:
DFT: Adds omega setting support for full LibXC superfuncs

9 weeks ago [3dc036d] by Daniel Smith: <br/> DFT: Sets both the HF exchange and functional omegas with the DFT_OMEGA keyword<br/>

9 weeks ago [3dc036d] by Daniel Smith:
DFT: Sets both the HF exchange and functional omegas with the DFT_OMEGA keyword

9 weeks ago [1037ae1] by Daniel Smith: <br/> DFT: Re-enables functional tuning through options<br/>

9 weeks ago [1037ae1] by Daniel Smith:
DFT: Re-enables functional tuning through options

9 weeks ago [17b16a2] by Lori A. Burns: <br/> Update sphinx conf for external sphinx pkgs, new names<br/>

9 weeks ago [17b16a2] by Lori A. Burns:
Update sphinx conf for external sphinx pkgs, new names

9 weeks ago [92b4c55] by Lori A. Burns: <br/> Remove astropy autoapi, cloud theme (both others) and psi theme (ours) from repo<br/>

9 weeks ago [92b4c55] by Lori A. Burns:
Remove astropy autoapi, cloud theme (both others) and psi theme (ours) from repo

9 weeks ago [502927d] by Andy Simmonett: <br/> Optbug (#798)<br/>

9 weeks ago [502927d] by Andy Simmonett:
Optbug (#798)

10 weeks ago [7fdcb30] by Daniel Smith: <br/> DFT: Small tweaks and removes custom functional arg<br/>

10 weeks ago [7fdcb30] by Daniel Smith:
DFT: Small tweaks and removes custom functional arg

10 weeks ago [a2f7f39] by Daniel Smith: <br/> FIX: SAPT-DFT tests<br/>

10 weeks ago [a2f7f39] by Daniel Smith:
FIX: SAPT-DFT tests

10 weeks ago [d4530bd] by Daniel Smith: <br/> DFT: Adds a MP2 example using a DFT reference<br/>

10 weeks ago [d4530bd] by Daniel Smith:
DFT: Adds a MP2 example using a DFT reference

10 weeks ago [d0010ff] by Daniel Smith: <br/> DFT: Adds dft-custom test<br/>

10 weeks ago [d0010ff] by Daniel Smith:
DFT: Adds dft-custom test

10 weeks ago [da93a1b] by Daniel Smith: <br/> DFT: Allows arbitrary dft_functionals to be called with SCF<br/>

10 weeks ago [da93a1b] by Daniel Smith:
DFT: Allows arbitrary dft_functionals to be called with SCF

2 months ago [a47dbed] by Daniel Smith: <br/> Hess: Finishes up HF3C Hessians<br/>

2 months ago [a47dbed] by Daniel Smith:
Hess: Finishes up HF3C Hessians

2 months ago [a16a952] by Daniel Smith: <br/> xc: removes dft_functional keyword<br/>

2 months ago [a16a952] by Daniel Smith:
xc: removes dft_functional keyword

2 months ago [2e3b7e2] by Daniel Smith: <br/> proc: workaround for post-scf methods<br/>

2 months ago [2e3b7e2] by Daniel Smith:
proc: workaround for post-scf methods

2 months ago [16db391] by Daniel Smith: <br/> gcp: Fixes analytical Hessians with fd gcp<br/>

2 months ago [16db391] by Daniel Smith:
gcp: Fixes analytical Hessians with fd gcp

2 months ago [c078955] by Daniel Smith: <br/> fd: Can quite fd funcs with print=0<br/>

2 months ago [c078955] by Daniel Smith:
fd: Can quite fd funcs with print=0

2 months ago [1e87745] by Daniel Smith: <br/> Driver: Removes extraneous _dft_* funcs in favor of _scf_*<br/>

2 months ago [1e87745] by Daniel Smith:
Driver: Removes extraneous _dft_* funcs in favor of _scf_*