Commits · v3.2.0 · moumita kar / Newton-X · GitLab

Dec 07, 2022
- Update changelog file. · ee14753a
  Baptiste Demoulin authored Dec 07, 2022
  
  View commits for tag v3.2.0 v3.2.0
  
  ee14753a
Dec 03, 2022
- Correct subfiles.mk list. · 2973e7d7
  Baptiste Demoulin authored Dec 03, 2022
  
  2973e7d7
Dec 02, 2022
- Add examples for CS-FSSH with Columbus. · e7b72739
  Baptiste Demoulin authored Dec 02, 2022
  
  e7b72739
- Change permission on QM folder in the general module. · 88cd6bf3
  Baptiste Demoulin authored Dec 02, 2022
  
  88cd6bf3
- Update documentation. · 407be6cf
  Baptiste Demoulin authored Dec 02, 2022
  
  407be6cf
- Add new module for CS-FSSH (forgotten in previous commits)... · b31bb915
  Baptiste Demoulin authored Dec 02, 2022
  
  b31bb915
- Delete come leftover files. · 29974c4d
  Baptiste Demoulin authored Dec 02, 2022
  
  29974c4d
- Prepare 3.2.0 release. · 52a3bc41
  Baptiste Demoulin authored Dec 02, 2022
  
  52a3bc41
- Correct example for Turbomole with ZPE correction. · b73d2ba7
  Baptiste Demoulin authored Dec 02, 2022
  
  b73d2ba7
- CS-FSSH: Add some options for analytical models. · 05250321
  Baptiste Demoulin authored Dec 02, 2022
  05250321
- CS-FSSH: Correct printing of `gamma` values. · 95302e9b
  Baptiste Demoulin authored Dec 02, 2022
  
  95302e9b
- Remove debug printing. · 5befbdc1
  Baptiste Demoulin authored Dec 02, 2022
  
  5befbdc1
- CS-FSSH: add a `qminfo` member to decide if it comes from reference. · 9d2cc4fa
  Baptiste Demoulin authored Dec 02, 2022
  
  9d2cc4fa
- CS-FSSH: Update `mod_io` to save CS-related data. · 8d57835b
  Baptiste Demoulin authored Dec 02, 2022
  
  8d57835b
- Use the proper output for configuration printing. · e1f4b539
  Baptiste Demoulin authored Dec 02, 2022
  
  e1f4b539
- Update Columbus interface to use `qminfo`. · cf64b425
  Baptiste Demoulin authored Dec 02, 2022
  cf64b425
Nov 14, 2022
- Change `update_traj` routine to use `qminfo` type. · a019b93e
  Baptiste Demoulin authored Nov 14, 2022
  
  a019b93e
- Correct examples inputs. · be3d255b
  Baptiste Demoulin authored Nov 14, 2022
  be3d255b
Nov 09, 2022
- Remove comment. · eb30fcb2
  Baptiste Demoulin authored Nov 09, 2022
  
  eb30fcb2
- Remove routine `tm_set_programs`. · 4a242b13
  Baptiste Demoulin authored Nov 09, 2022
  4a242b13
- Clean-up some comments. · 9b16e6fc
  Baptiste Demoulin authored Nov 09, 2022
  
  9b16e6fc
- Implement the different models for CS-FSSH. · a5f23558
  Baptiste Demoulin authored Nov 09, 2022
  
  a5f23558
- Copy the `REF` folder for reference jobs. · 9a503728
  Baptiste Demoulin authored Nov 09, 2022
  
  9a503728
- Add options for other models in CS-FSSH. · 86137bba
  Baptiste Demoulin authored Nov 09, 2022
  
  86137bba
- Try to make the diabatic to adiabatic transfmormation more general. · 8fc5f008
  Baptiste Demoulin authored Nov 09, 2022
  8fc5f008
- Adapt the different interfaces to ``nx_qminfo_t``. · cc7fbcad
  Baptiste Demoulin authored Nov 09, 2022
  cc7fbcad
- Add a module for storing elements read from QM outputs. · b4f3a5b0
  Baptiste Demoulin authored Nov 09, 2022
  b4f3a5b0
Nov 04, 2022
- CS-FSSH: Run the `path_gamma_model` program when `gamma_model = 1`. · 5622aeea
  Baptiste Demoulin authored Nov 04, 2022
  
  5622aeea
- Correct bug in mocoef handling. · 6fbe0955
  Baptiste Demoulin authored Nov 04, 2022
  6fbe0955
- Prepare for general CS-FSSH implementation. · 75e62f5d
  Baptiste Demoulin authored Nov 04, 2022
  75e62f5d
Oct 26, 2022
- Add the missing 2 states model for CS-FSSH. · 770e83ca
  Baptiste Demoulin authored Oct 26, 2022
  
  770e83ca
- Delete commented code. · 15e51eb7
  Baptiste Demoulin authored Oct 26, 2022
  
  15e51eb7
- Add example files for CS-FSSH 2REH. · 10a696cf
  Baptiste Demoulin authored Oct 26, 2022
  
  10a696cf
Oct 25, 2022
- Make `run_complex` a part of `nx_config_t`. · 65a29c2f
  Baptiste Demoulin authored Oct 25, 2022
  
  65a29c2f
Oct 24, 2022
- Make `mkdir` function use system call to `mkdir` instead of C function. · 5cd4aa83
  Baptiste Demoulin authored Oct 24, 2022
  
  5cd4aa83
- Add CS-FSSH components to the SH routines · 5e88589e
  Baptiste Demoulin authored Oct 24, 2022
  5e88589e
- Add CS-FSSH related options. · 073a2e30
  Baptiste Demoulin authored Oct 24, 2022
  073a2e30
- Add modules for analytic CS-FSSH. · fdf42838
  Baptiste Demoulin authored Oct 24, 2022
  fdf42838
Oct 17, 2022
- Use the new analytical models modules. · 53f08fab
  Baptiste Demoulin authored Oct 17, 2022
  
  53f08fab
- Add diabatic populations to ``nx_traj_t``. · 36f8ba9b
  Baptiste Demoulin authored Oct 17, 2022
  36f8ba9b