Commits · develop · MUHAMMAD UMAR FAROOQ / octopus · GitLab

Apr 29, 2020
- Merge branch 'unused_arguments' into 'develop' · ec62248e
  Micael Oliveira authored Apr 29, 2020
  ec62248e
- Removed many unused arguments. Also removed some unused functions. · 054d3a14
  Micael Oliveira authored Apr 29, 2020
  
  054d3a14
- Merge branch '315-bug-in-states_elec_generate_random' into 'develop' · 3c0fc8a6
  Micael Oliveira authored Apr 29, 2020
  3c0fc8a6
- Have first input file of the dressed RDMFT test always run in serial. · 10c2f089
  Micael Oliveira authored Apr 29, 2020
  
  10c2f089
- Revert change to EigensolverMaxIter · e81450c7
  Micael Oliveira authored Apr 29, 2020
  
  e81450c7
Apr 28, 2020
- tweaked test parameters · 44aeedcf
  Martin Lueders authored Apr 28, 2020
  
  44aeedcf
- changed CG engine for rdmft test · ec452250
  Martin Lueders authored Apr 28, 2020
  
  ec452250
- updated some reference values · 799c10c5
  Martin Lueders authored Apr 28, 2020
  
  799c10c5
- corrected call to mf_random in eigen_plan and enforced parallel-independent randomization · 28d4a5f8
  Martin Lueders authored Apr 28, 2020
  
  28d4a5f8
- Merge branch '287-add-support-for-libxc-5' into 'develop' · 84f5864d
  Nicolas Tancogne-Dejean authored Apr 28, 2020
  84f5864d
- states_elec_generate_random fixed and test added · 70199fee
  Martin Lueders authored Apr 28, 2020
  
  70199fee
- Merge branch 'fix_lapack2' into 'develop' · 21d3730a
  Micael Oliveira authored Apr 28, 2020
  21d3730a
- Explicitly tell the user which versions of Libxc support the MVORB functional with PBE0. · 6987734a
  Micael Oliveira authored Apr 28, 2020
  
  6987734a
- Clarify that the Fortran 2003 interface in Libxc 5 is named xc_f90_lib_m. · f0302129
  Micael Oliveira authored Apr 28, 2020
  
  f0302129
Apr 27, 2020
- Further fixes to the Lapack interface. · 43d9e02b
  Nicolas Tancogne-Dejean authored Apr 27, 2020
  
  43d9e02b
- Merge branch 'improved_lapack' into 'develop' · 4492e39f
  Micael Oliveira authored Apr 27, 2020
  4492e39f
- Change the interface to geneigensolve to correct it. · dba63290
  Nicolas Tancogne-Dejean authored Apr 24, 2020 and Micael Oliveira committed Apr 27, 2020
  
  dba63290
- Make more explicit the new argument. · 41058ff2
  Nicolas Tancogne-Dejean authored Apr 24, 2020 and Micael Oliveira committed Apr 27, 2020
  
  41058ff2
- Making the meaning of the argument more explicit. · cf71d028
  Nicolas Tancogne-Dejean authored Apr 24, 2020 and Micael Oliveira committed Apr 27, 2020
  
  cf71d028
- Further cleaning of the Lapack interface. · 5046741d
  Nicolas Tancogne-Dejean authored Apr 24, 2020 and Micael Oliveira committed Apr 27, 2020
  
  5046741d
- Improve the Lapack interface and fix several problems and potential bugs: · 3dc835e7
  Nicolas Tancogne-Dejean authored Apr 23, 2020 and Micael Oliveira committed Apr 27, 2020
  3dc835e7
- Merge branch '150-the-command-r_abs-should-be-removed' into 'develop' · a8748f22
  Micael Oliveira authored Apr 27, 2020
  a8748f22
- Disable 2D tests for Libxc5, as values have changed. · 3982718a
  Micael Oliveira authored Mar 30, 2020
  
  3982718a
- Add interface for Libxc 5. In order to make this easier, I've change the... · 7f297dea
  Micael Oliveira authored Mar 27, 2020
  7f297dea
- Modify Libxc m4 macro to use the Fortran 2003 interface for Libxc 3 and 4. · 67e8be55
  Micael Oliveira authored Mar 26, 2020
  
  67e8be55
- Modify m4 macro do detect Libxc 5. · ee576050
  Micael Oliveira authored Mar 26, 2020
  
  ee576050
Apr 24, 2020
- Do not set the kind when getting the real part of a complex number through the... · b6c2e8ee
  Micael Oliveira authored Apr 24, 2020
  b6c2e8ee
- Do not define R_CONJ R_REAL R_AIMAG for integers. · 47fc7f9b
  Micael Oliveira authored Apr 24, 2020
  
  47fc7f9b
- Fixes to X(oep_sic) routine: explicitly take the real part of a complex number... · 89aff050
  Micael Oliveira authored Apr 23, 2020
  89aff050
- Replace usage of abs for better performance. · 85fd99f5
  Heiko Appel authored Apr 21, 2020 and Micael Oliveira committed Apr 24, 2020
  
  85fd99f5
- Remove the R_ABS macro. Closes #150. · 01d718f9
  Heiko Appel authored Apr 21, 2020 and Micael Oliveira committed Apr 24, 2020
  
  01d718f9
- Merge branch... · b0511500
  Micael Oliveira authored Apr 24, 2020
  b0511500
- Add C++ compiler and compiler flags to config.h and to the stdout of · 07188754
  Heiko Appel authored Apr 21, 2020 and Micael Oliveira committed Apr 24, 2020
  07188754
- Merge branch 'again_more_warnings' into 'develop' · fae8fac0
  Nicolas Tancogne-Dejean authored Apr 24, 2020
  fae8fac0
- Fix bug: pointers were being incremented instead of the target. · d96f46de
  Micael Oliveira authored Apr 24, 2020
  
  d96f46de
- Fix usage of uninitialized variables. · bb2600b4
  Micael Oliveira authored Apr 24, 2020
  
  bb2600b4
- Compile more of pfft and pnfft interfaces when the libraries are not available. · e97e3545
  Micael Oliveira authored Apr 24, 2020
  
  e97e3545
- Fix misleading indentation. · e0f8ac02
  Micael Oliveira authored Apr 24, 2020
  
  e0f8ac02
- Deleted unused global variables. · 9e96561b
  Micael Oliveira authored Apr 24, 2020
  
  9e96561b
- Fixed several call to routines where the same variable was passed as... · ecc68a1b
  Micael Oliveira authored Apr 24, 2020
  ecc68a1b