| .. |
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acc
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Include fprettify v0.3.2 into CP2K.
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2018-03-20 10:32:27 +00:00 |
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aobasis
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BugFix: Avoid conditional jump on uninitialized variable and adjust test tolerance.
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2018-09-01 12:42:51 +00:00 |
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arnoldi
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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base
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avoid unsed parameters for __NO_STATM_ACCESS
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2018-05-18 12:57:41 +00:00 |
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common
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PAO: Add citation
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2018-09-21 09:34:20 +00:00 |
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dbcsr
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libcusmm: Add kernel parameters (Fabian Ducry)
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2018-08-07 14:18:54 +00:00 |
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dbcsr_tensor
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DBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
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2018-08-15 20:28:52 +00:00 |
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dbcsrx
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Activate pretty for .f90 files
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2018-03-20 09:27:36 +00:00 |
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emd
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Remove specific CP2K functions from the DBCSR API
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2018-07-31 17:35:49 +00:00 |
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eri_mme
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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fm
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Fix TDDFPT oscillator strengths and print them in scientific format
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2018-08-13 11:30:11 +00:00 |
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grid
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Include fprettify v0.3.2 into CP2K.
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2018-03-20 10:32:27 +00:00 |
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hfxbase
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Include fprettify v0.3.2 into CP2K.
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2018-03-20 10:32:27 +00:00 |
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input
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Cube I/O: Add input option to disable MPI I/O
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2018-09-10 12:01:05 +00:00 |
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metadyn_tools
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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minimax
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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motion
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Fix intent
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2018-08-14 12:47:54 +00:00 |
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mpiwrap
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Revert address_kind to file_offset for MPI-file related functions
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2018-07-19 08:32:45 +00:00 |
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pw
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some patches on embedding
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2018-09-28 11:53:18 +00:00 |
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shg_int
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Include fprettify v0.3.2 into CP2K.
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2018-03-20 10:32:27 +00:00 |
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start
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Using a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
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2018-08-02 07:23:50 +00:00 |
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subsys
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BugFix: Avoid conditional jump on uninitialized variable and adjust test tolerance.
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2018-09-01 12:42:51 +00:00 |
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swarm
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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tmc
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Include fprettify v0.3.2 into CP2K.
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2018-03-20 10:32:27 +00:00 |
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xc
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KG: towards atomic integration grid
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2018-09-25 07:02:03 +00:00 |
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admm_dm_methods.F
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Remove specific CP2K functions from the DBCSR API
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2018-07-31 17:35:49 +00:00 |
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admm_dm_types.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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admm_methods.F
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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admm_types.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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admm_utils.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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al_system_types.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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almo_scf.F
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ALMO Update (Rustam Khalliulin)
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2018-06-26 15:22:04 +00:00 |
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almo_scf_diis_types.F
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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almo_scf_env_methods.F
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Coding conventions: CPABORT
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2018-06-26 15:51:14 +00:00 |
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almo_scf_methods.F
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Avoid crash when the array is not allocated
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2018-07-04 22:09:50 +00:00 |
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almo_scf_optimizer.F
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Fix conventions
|
2018-07-05 18:19:29 +00:00 |
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almo_scf_qs.F
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Remove specific CP2K functions from the DBCSR API
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2018-07-31 17:35:49 +00:00 |
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almo_scf_types.F
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ALMO Update (Rustam Khalliulin)
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2018-06-26 15:22:04 +00:00 |
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atom.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_admm_methods.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_basis.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_electronic_structure.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_energy.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_fit.F
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Atom pseudopotential fit: reduce output
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2018-05-16 12:20:54 +00:00 |
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atom_grb.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_kind_orbitals.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_operators.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_optimization.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_output.F
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Atom output: align values
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2018-06-20 08:45:48 +00:00 |
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atom_pseudo.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_sgp.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atom_types.F
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Bug fix for atomic Slater density (Rustam Khaliullin)
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2018-06-26 10:48:20 +00:00 |
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atom_upf.F
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Fix conventions
|
2018-07-31 13:46:22 +00:00 |
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atom_utils.F
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Bug fix for atomic Slater density (Rustam Khaliullin)
|
2018-06-26 10:48:20 +00:00 |
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atom_xc.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atomic_charges.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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atoms_input.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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auto_basis.F
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LRI Update:
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2018-01-18 10:49:46 +00:00 |
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basis_set_output.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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beta_gamma_psi.F
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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block_p_types.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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bse.F
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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bsse.F
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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call_collocate.f90
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Activate pretty for .f90 files
|
2018-03-20 09:27:36 +00:00 |
|
call_collocate_omp.f90
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Activate pretty for .f90 files
|
2018-03-20 09:27:36 +00:00 |
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call_integrate.f90
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Activate pretty for .f90 files
|
2018-03-20 09:27:36 +00:00 |
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cell_methods.F
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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colloc_int_kloop.fypp
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update to 2018
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2018-01-01 02:06:15 +00:00 |
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colvar_methods.F
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fixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
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2018-03-23 15:07:13 +00:00 |
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colvar_utils.F
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doxify: use \return for return values (Tiziano Mueller)
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2018-03-13 17:10:34 +00:00 |
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commutator_rkinetic.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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commutator_rpnl.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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constraint.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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constraint_3x3.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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constraint_4x6.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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constraint_clv.F
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doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
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constraint_fxd.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
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constraint_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
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constraint_vsite.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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core_ae.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
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core_ppl.F
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OpenMP fixes
|
2018-01-19 14:22:17 +00:00 |
|
core_ppnl.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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cp2k_debug.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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cp2k_info.F
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Fix conventions
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2018-07-31 13:46:22 +00:00 |
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cp_control_types.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
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cp_control_utils.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
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cp_dbcsr_cholesky.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
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cp_dbcsr_cp2k_link.F
|
update to 2018
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2018-01-01 02:06:15 +00:00 |
|
cp_dbcsr_diag.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_dbcsr_operations.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
cp_dbcsr_output.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_ddapc.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_ddapc_forces.F
|
Bugfix (Vittorio Zecca, #53)
|
2018-05-14 08:14:01 +00:00 |
|
cp_ddapc_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_ddapc_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_ddapc_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_eri_mme_interface.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_external_control.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_gemm_interface.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_realspace_grid_cube.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
|
cp_realspace_grid_init.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_spline_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_subsys_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cp_symmetry.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
cryssym.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
csvr_system_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
csvr_system_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
ct_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ct_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
d3_poly.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
debug_os_integrals.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
dft_plus_u.F
|
Add new keyword for occupation control with DFT+U
|
2018-04-18 09:58:45 +00:00 |
|
distribution_2d_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
distribution_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
dkh_main.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
dm_ls_chebyshev.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
dm_ls_scf.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
dm_ls_scf_create.F
|
csr matrices in terms of pao basis.
|
2018-04-24 08:16:40 +00:00 |
|
dm_ls_scf_curvy.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
dm_ls_scf_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
dm_ls_scf_qs.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
dm_ls_scf_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
domain_submatrix_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
domain_submatrix_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
efield_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
eip_environment.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
eip_environment_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
eip_silicon.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
embed_environment.F
|
separated embedding from MIXED. EMBED is now a force_eval METHOD
|
2018-02-09 16:04:06 +00:00 |
|
embed_main.F
|
embedding: cleanup and defaults
|
2018-06-19 14:58:03 +00:00 |
|
embed_types.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
|
environment.F
|
Cube I/O: Add input option to disable MPI I/O
|
2018-09-10 12:01:05 +00:00 |
|
et_coupling.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
et_coupling_proj.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
et_coupling_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ewald_environment_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
ewald_pw_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ewald_pw_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ewald_spline_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ewalds.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ewalds_multipole.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ewalds_multipole_sr.fypp
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
exclusion_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
extended_system_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
external_potential_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
f77_interface.F
|
First step towards CP2K-SIRIUS interface
|
2018-07-29 12:25:22 +00:00 |
|
farming_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
farming_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fermi_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_efield_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_efield_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_energy_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_environment.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_environment_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_force.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_intra_force.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_main.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_neighbor_list_control.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_neighbor_list_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_neighbor_lists.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_nonbond_env_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_nonbond_force.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fist_pol_scf.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
force_env_methods.F
|
coding conventions
|
2018-09-28 13:33:00 +00:00 |
|
force_env_types.F
|
First step towards CP2K-SIRIUS interface
|
2018-07-29 12:25:22 +00:00 |
|
force_env_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
force_field_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
force_fields.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
force_fields_all.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
force_fields_ext.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
force_fields_input.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
force_fields_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
fp_methods.F
|
Check conformity with Fortran 2008 standard
|
2018-02-09 16:38:15 +00:00 |
|
fp_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
free_energy_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
gauss_colloc.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
gaussian_gridlevels.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
generic_os_integrals.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
gle_system_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
global_types.F
|
global_types: drop unused id_nr and the global last_globenv_id (Tiziano
|
2018-03-06 15:55:43 +00:00 |
|
graphcon.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
hartree_local_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
hartree_local_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
header.F
|
First step towards CP2K-SIRIUS interface
|
2018-07-29 12:25:22 +00:00 |
|
hfx_admm_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
hfx_communication.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
hfx_compression_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
hfx_derivatives.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
hfx_energy_potential.F
|
Abort with a meaningful message in case of int_8 overflow during ERI's compression
|
2018-07-20 15:16:14 +00:00 |
|
hfx_get_pmax_val.f90
|
Activate pretty for .f90 files
|
2018-03-20 09:27:36 +00:00 |
|
hfx_helpers.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
hfx_libint_interface.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
hfx_libint_wrapper.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
hfx_libint_wrapper_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
hfx_load_balance_methods.F
|
fixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
|
2018-03-23 15:07:13 +00:00 |
|
hfx_pair_list_methods.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
hfx_screening_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
hfx_types.F
|
fixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
|
2018-03-23 15:07:13 +00:00 |
|
hirshfeld_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
hirshfeld_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_constants.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
|
input_cp2k_almo.F
|
Fix typos
|
2018-07-12 14:26:17 +00:00 |
|
input_cp2k_atom.F
|
Add scaling parameter to input for pseudopotential optimization
|
2018-05-09 08:35:52 +00:00 |
|
input_cp2k_atprop.F
|
Fix typos
|
2018-07-12 14:26:17 +00:00 |
|
input_cp2k_binary_restarts.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_check.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
input_cp2k_colvar.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_constraints.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_dft.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
|
input_cp2k_distribution.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_eip.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_embed.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
|
input_cp2k_field.F
|
Input Description Change (Jinggang)
|
2018-08-07 14:35:49 +00:00 |
|
input_cp2k_force_eval.F
|
First step towards CP2K-SIRIUS interface
|
2018-07-29 12:25:22 +00:00 |
|
input_cp2k_free_energy.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_global.F
|
Cube I/O: Add input option to disable MPI I/O
|
2018-09-10 12:01:05 +00:00 |
|
input_cp2k_hfx.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_kpoints.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_ls.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_mixed.F
|
Mixed CDFT: Add recursive block diagonalization
|
2018-01-25 13:31:44 +00:00 |
|
input_cp2k_mm.F
|
Update description
|
2018-07-13 11:59:27 +00:00 |
|
input_cp2k_motion_print.F
|
Integrate polar_env into qs_env; enable linres restart for polar; new regression test input added
|
2018-07-01 16:55:45 +00:00 |
|
input_cp2k_mp2.F
|
k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
|
2018-07-26 16:31:00 +00:00 |
|
input_cp2k_neb.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_negf.F
|
NEGF: contact-specific temperature, correct shift and scale factors
|
2018-05-10 12:11:54 +00:00 |
|
input_cp2k_poisson.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_properties_dft.F
|
TDDFPT oscillator strengths based on Berry phase formula
|
2018-06-12 18:09:38 +00:00 |
|
input_cp2k_pwdft.F
|
First step towards CP2K-SIRIUS interface
|
2018-07-29 12:25:22 +00:00 |
|
input_cp2k_qmmm.F
|
Input Description Change (Fabian Belleflamme)
|
2018-05-06 11:57:30 +00:00 |
|
input_cp2k_read.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
input_cp2k_resp.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_restarts_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_rsgrid.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_subsys.F
|
Quickstep: STO-NG basis sets
|
2018-08-10 16:07:01 +00:00 |
|
input_cp2k_thermostats.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_transport.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_cp2k_xc.F
|
Fix url for DFT-D3
|
2018-08-07 14:28:41 +00:00 |
|
input_optimize_basis.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_optimize_input.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_restart_force_eval.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
input_restart_rng.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
integration_grid_types.F
|
KG: towards atomic integration grid
|
2018-09-25 07:02:03 +00:00 |
|
ipi_driver.F
|
i-Pi: Fix memory leak
|
2018-04-25 21:04:19 +00:00 |
|
iterate_matrix.F
|
Fix divisions by zero
|
2018-07-05 20:45:00 +00:00 |
|
kg_correction.F
|
KG: towards atomic integration grid
|
2018-09-25 07:02:03 +00:00 |
|
kg_energy_corrections.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
kg_environment.F
|
KG: towards atomic integration grid
|
2018-09-25 07:02:03 +00:00 |
|
kg_environment_types.F
|
KG: towards atomic integration grid
|
2018-09-25 07:02:03 +00:00 |
|
kg_tnadd_mat.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
kg_vertex_coloring_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
kpoint_coulomb_2c.F
|
k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
|
2018-07-26 16:31:00 +00:00 |
|
kpoint_io.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
kpoint_methods.F
|
fix
|
2018-07-26 20:17:58 +00:00 |
|
kpoint_transitional.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
kpoint_types.F
|
fix
|
2018-07-26 20:17:58 +00:00 |
|
library_tests.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
linesearch.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
lri_compression.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
lri_environment_init.F
|
Refactoring of KG code:
|
2018-01-25 14:18:01 +00:00 |
|
lri_environment_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
lri_environment_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
lri_forces.F
|
LRI Update:
|
2018-01-18 10:49:46 +00:00 |
|
lri_integrals.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
lri_ks_methods.F
|
LRI Update:
|
2018-01-18 10:49:46 +00:00 |
|
lri_optimize_ri_basis.F
|
LRI Update:
|
2018-01-18 10:49:46 +00:00 |
|
lri_optimize_ri_basis_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ls_matrix_exp.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
manybody_eam.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
manybody_potential.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
manybody_quip.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
manybody_siepmann.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
manybody_tersoff.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
mao_basis.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mao_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mao_optimizer.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mao_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mao_wfn_analysis.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
matrix_exp.F
|
Optimised cfm library
|
2018-02-07 19:39:38 +00:00 |
|
mdctrl_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
metadynamics.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
metadynamics_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
metadynamics_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
minbas_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
minbas_wfn_analysis.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mixed_cdft_methods.F
|
Mixed CDFT: Add recursive block diagonalization
|
2018-01-25 13:31:44 +00:00 |
|
mixed_cdft_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mixed_cdft_utils.F
|
Mixed CDFT: Add recursive block diagonalization
|
2018-01-25 13:31:44 +00:00 |
|
mixed_energy_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mixed_environment.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mixed_environment_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mixed_environment_utils.F
|
separated embedding from MIXED. EMBED is now a force_eval METHOD
|
2018-02-09 16:04:06 +00:00 |
|
mixed_main.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mm_collocate_potential.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mm_mapping_library.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mod.header
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mode_selective.F
|
Vibrational analysis: Fix molden file parser
|
2018-03-08 10:30:15 +00:00 |
|
mol_force.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
molden_utils.F
|
Vibrational analysis: Add Atoms section to molden output
|
2018-03-08 09:45:02 +00:00 |
|
molecular_states.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
molsym.F
|
Workaround for uninitialized warning
|
2018-07-30 11:40:48 +00:00 |
|
moments_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
motion_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mp2.F
|
fix
|
2018-07-26 20:17:58 +00:00 |
|
mp2_cphf.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mp2_direct_method.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mp2_eri.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mp2_gpw.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mp2_laplace.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mp2_optimize_ri_basis.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mp2_ri_gpw.F
|
DBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
|
2018-08-15 20:28:52 +00:00 |
|
mp2_ri_grad.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mp2_ri_grad_util.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
mp2_ri_libint.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mp2_setup.F
|
k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
|
2018-07-26 16:31:00 +00:00 |
|
mp2_types.F
|
k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
|
2018-07-26 16:31:00 +00:00 |
|
mscfg_methods.F
|
ALMO Update (Rustam Khalliulin)
|
2018-06-26 15:22:04 +00:00 |
|
mscfg_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
mulliken.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
negf_alloc_types.F
|
Non-equilibrium Green's Functions method
|
2018-01-11 13:27:11 +00:00 |
|
negf_atom_map.F
|
Non-equilibrium Green's Functions method
|
2018-01-11 13:27:11 +00:00 |
|
negf_control_types.F
|
NEGF: contact-specific temperature, correct shift and scale factors
|
2018-05-10 12:11:54 +00:00 |
|
negf_env_types.F
|
NEGF: contact-specific temperature, correct shift and scale factors
|
2018-05-10 12:11:54 +00:00 |
|
negf_green_cache.F
|
Non-equilibrium Green's Functions method
|
2018-01-11 13:27:11 +00:00 |
|
negf_green_methods.F
|
NEGF: contact-specific temperature, correct shift and scale factors
|
2018-05-10 12:11:54 +00:00 |
|
negf_integr_cc.F
|
Optimised cfm library
|
2018-02-07 19:39:38 +00:00 |
|
negf_integr_simpson.F
|
Optimised cfm library
|
2018-02-07 19:39:38 +00:00 |
|
negf_integr_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
negf_integr_utils.fypp
|
Non-equilibrium Green's Functions method
|
2018-01-11 13:27:11 +00:00 |
|
negf_matrix_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
negf_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
negf_subgroup_types.F
|
Non-equilibrium Green's Functions method
|
2018-01-11 13:27:11 +00:00 |
|
negf_vectors.F
|
NEGF: contact-specific temperature, correct shift and scale factors
|
2018-05-10 12:11:54 +00:00 |
|
optbas_fenv_manipulation.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
optbas_opt_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
optimize_basis.F
|
ALMO Update (Rustam Khalliulin)
|
2018-06-26 15:22:04 +00:00 |
|
optimize_basis_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
optimize_basis_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
optimize_dmfet_potential.F
|
conventions
|
2018-09-28 14:13:49 +00:00 |
|
optimize_embedding_potential.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
|
optimize_input.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
PACKAGE
|
Disentangle PACKAGES (grid-pw)
|
2017-12-19 10:40:26 +00:00 |
|
pair_potential.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pair_potential_coulomb.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
pair_potential_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pair_potential_util.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
pao_input.F
|
PAO: Add citation
|
2018-09-21 09:34:20 +00:00 |
|
pao_io.F
|
csr matrices in terms of pao basis.
|
2018-04-24 08:16:40 +00:00 |
|
pao_linpot_full.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_linpot_rotinv.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_main.F
|
PAO: Add citation
|
2018-09-21 09:34:20 +00:00 |
|
pao_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
pao_ml.F
|
PAO: Add MLRange field for training on partial .pao files
|
2018-02-17 22:10:48 +00:00 |
|
pao_ml_descriptor.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_ml_gaussprocess.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
pao_ml_neuralnet.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_optimizer.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_param.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_param_exp.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
pao_param_fock.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_param_gth.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_param_linpot.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pao_potentials.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
pao_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
particle_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
paw_proj_set_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pexsi_interface.F
|
pexsi: ignore floating point exceptions
|
2018-05-29 21:55:18 +00:00 |
|
pexsi_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
pexsi_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pilaenv_hack.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
pme.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pme_tools.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
population_analyses.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
preconditioner.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
preconditioner_apply.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
preconditioner_makes.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
preconditioner_solvers.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
preconditioner_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
prep.f90
|
Activate pretty for .f90 files
|
2018-03-20 09:27:36 +00:00 |
|
pw_env_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pw_env_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pw_poisson_read_input.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
pwdft_environment.F
|
First step towards CP2K-SIRIUS interface
|
2018-07-29 12:25:22 +00:00 |
|
pwdft_environment_types.F
|
First step towards CP2K-SIRIUS interface
|
2018-07-29 12:25:22 +00:00 |
|
qmmm_create.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_elpot.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_ff_fist.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qmmm_force.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_gaussian_data.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_gaussian_init.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_gaussian_input.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_gaussian_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_gpw_energy.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_gpw_forces.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_image_charge.F
|
k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
|
2018-07-26 16:31:00 +00:00 |
|
qmmm_init.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_links_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_per_elpot.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_pw_grid.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_se_energy.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qmmm_se_forces.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_topology_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_types_low.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmm_util.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qmmmx_create.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmmx_force.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmmx_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmmx_update.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qmmmx_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_active_space_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_active_space_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_band_structure.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_basis_gradient.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_block_davidson_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_cdft_methods.F
|
Cube I/O: Add input option to disable MPI I/O
|
2018-09-10 12:01:05 +00:00 |
|
qs_cdft_opt_types.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
qs_cdft_scf_utils.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
qs_cdft_types.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
qs_cdft_utils.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
qs_charges_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_collocate_density.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_commutators.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_condnum.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_core_energies.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_core_hamiltonian.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_density_mixing_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_dftb3_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dftb_coulomb.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dftb_dispersion.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dftb_matrices.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_dftb_parameters.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dftb_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dftb_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_diis.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_diis_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dispersion_nonloc.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dispersion_pairpot.F
|
Fix url for DFT-D3
|
2018-08-07 14:28:41 +00:00 |
|
qs_dispersion_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_dispersion_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_efield_berry.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_efield_local.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_elec_field.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_electric_field_gradient.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_energy.F
|
LRI Update:
|
2018-01-18 10:49:46 +00:00 |
|
qs_energy_init.F
|
some patches on embedding
|
2018-09-28 11:53:18 +00:00 |
|
qs_energy_matrix_w.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_energy_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_energy_utils.F
|
Projection-operator adiabatization (POD) method (Zdenek Futera)
|
2018-01-05 16:39:40 +00:00 |
|
qs_environment.F
|
KG: towards atomic integration grid
|
2018-09-25 07:02:03 +00:00 |
|
qs_environment_methods.F
|
open-shell embedding
|
2018-01-19 16:17:06 +00:00 |
|
qs_environment_types.F
|
k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
|
2018-07-26 16:31:00 +00:00 |
|
qs_epr_hyp.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_external_density.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_external_potential.F
|
Cube I/O: Add input option to disable MPI I/O
|
2018-09-10 12:01:05 +00:00 |
|
qs_fb_atomic_halo_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fb_atomic_matrix_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_fb_buffer_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fb_com_tasks_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fb_distribution_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fb_env_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_fb_env_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fb_filter_matrix_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_fb_hash_table_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fb_input.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_fb_matrix_data_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fb_trial_fns_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_fermi_contact.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_force.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_force_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_gamma2kp.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_gapw_densities.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_grid_atom.F
|
KG: towards atomic integration grid
|
2018-09-25 07:02:03 +00:00 |
|
qs_gspace_mixing.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_harmonics_atom.F
|
Add some comments
|
2018-03-12 11:29:20 +00:00 |
|
qs_hash_table_functions.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_initial_guess.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_integral_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_integrate_potential.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_integrate_potential_low.F
|
Reduce the number of suppressed convention violations.
|
2018-02-16 10:05:59 +00:00 |
|
qs_integrate_potential_product.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_integrate_potential_single.F
|
LRI Update:
|
2018-01-18 10:49:46 +00:00 |
|
qs_interactions.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_kind_types.F
|
Quickstep: STO-NG basis sets
|
2018-08-10 16:07:01 +00:00 |
|
qs_kinetic.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_kpp1_env_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_kpp1_env_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_ks_apply_restraints.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_ks_atom.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
qs_ks_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_ks_qmmm_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_ks_qmmm_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_ks_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_ks_utils.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_linres_atom_current.F
|
fixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
|
2018-03-23 15:07:13 +00:00 |
|
qs_linres_current.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_linres_current_utils.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_linres_epr_nablavks.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_linres_epr_ownutils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_linres_epr_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_linres_issc_utils.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_linres_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_linres_module.F
|
Integrate polar_env into qs_env; enable linres restart for polar; new regression test input added
|
2018-07-01 16:55:45 +00:00 |
|
qs_linres_nmr_epr_common_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_linres_nmr_shift.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_linres_nmr_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_linres_op.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_linres_polar_utils.F
|
Fix memory leaks
|
2018-07-05 11:54:27 +00:00 |
|
qs_linres_types.F
|
Fix memory leak
|
2018-07-05 06:15:43 +00:00 |
|
qs_loc_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_loc_molecules.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_loc_types.F
|
XAS: enable excitation for beta spin channel
|
2018-03-06 16:41:07 +00:00 |
|
qs_loc_utils.F
|
XAS: enable excitation for beta spin channel
|
2018-03-06 16:41:07 +00:00 |
|
qs_local_rho_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_localization_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_matrix_pools.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_mo_io.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_mo_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_mo_occupation.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_mo_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_modify_pab_block.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_mom_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_mom_types.F
|
Initial Maximum Overlap Method
|
2018-03-08 13:57:07 +00:00 |
|
qs_moments.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_neighbor_list_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_neighbor_lists.F
|
Don't use minimum image convention in DFTB, reset regtests
|
2018-02-06 16:36:31 +00:00 |
|
qs_nl_hash_table_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_o3c_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_o3c_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_oce_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_oce_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_operators_ao.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_ot.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_ot_eigensolver.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_ot_minimizer.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_ot_scf.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_ot_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_outer_scf.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
qs_overlap.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_p_env_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_p_env_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_pdos.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_period_efield_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_resp.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_rho0_ggrid.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_rho0_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_rho0_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_rho_atom_methods.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
qs_rho_atom_types.F
|
One more fix to make Intel 18.0.3 working
|
2018-08-02 16:33:41 +00:00 |
|
qs_rho_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_rho_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_sccs.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_scf_block_davidson.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf_diagonalization.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_scf_initialization.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
qs_scf_lanczos.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf_loop_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf_output.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
qs_scf_post_dftb.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf_post_gpw.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_scf_post_scf.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf_post_se.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_scf_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_scf_wfn_mix.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_spin_orbit.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_subsys_methods.F
|
ALMO Update (Rustam Khalliulin)
|
2018-06-26 15:22:04 +00:00 |
|
qs_subsys_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_tddfpt2_methods.F
|
Fix TDDFPT oscillator strengths and print them in scientific format
|
2018-08-13 11:30:11 +00:00 |
|
qs_tddfpt2_subgroups.F
|
Refactoring of KG code:
|
2018-01-25 14:18:01 +00:00 |
|
qs_tddfpt_eigensolver.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
qs_tddfpt_module.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_tddfpt_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_tddfpt_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_update_s_mstruct.F
|
Refactoring of KG code:
|
2018-01-25 14:18:01 +00:00 |
|
qs_vxc.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_vxc_atom.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
qs_wannier90.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
qs_wf_history_methods.F
|
Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P,
|
2018-08-31 13:29:26 +00:00 |
|
qs_wf_history_types.F
|
Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P,
|
2018-08-31 13:29:26 +00:00 |
|
rel_control_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
replica_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
replica_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
restraint.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
ri_environment_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
rmsd.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
rpa_axk_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
rpa_communication.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
rpa_im_time.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
rpa_ri_gpw.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
rs_pw_interface.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
rt_propagation_forces.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
rt_propagation_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
rtp_admm_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
s_square_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
sap_kind_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
scf_control_types.F
|
CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features.
|
2018-04-06 12:58:28 +00:00 |
|
se_core_core.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
se_core_matrix.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
se_fock_matrix.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
se_fock_matrix_coulomb.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
se_fock_matrix_dbg.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
se_fock_matrix_exchange.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
se_fock_matrix_integrals.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_expns3_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_expns3_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_int3_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
semi_empirical_int_ana.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_int_args.h
|
Remove cp_error_type (Vedran Miletic)
|
2015-09-20 12:58:49 +00:00 |
|
semi_empirical_int_arrays.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_int_debug.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
semi_empirical_int_debug.h
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_int_gks.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_int_num.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_int_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
semi_empirical_integrals.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_mpole_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_mpole_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_par_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
semi_empirical_parameters.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_store_int_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
semi_empirical_utils.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
shg_integrals_test.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
simpar_types.F
|
option for MD termination after given total step number reached (instead of steps after start_val)
|
2018-02-12 10:44:04 +00:00 |
|
sirius_interface.F
|
Fix aiida-cp2k test
|
2018-07-30 18:52:04 +00:00 |
|
sockets.c
|
i-Pi: Use only IPv4
|
2018-05-17 21:30:54 +00:00 |
|
spglib_f08.F
|
Include fprettify v0.3.2 into CP2K.
|
2018-03-20 10:32:27 +00:00 |
|
splines_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
splines_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
spme.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
statistical_methods.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
stm_images.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
subcell_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
surface_dipole.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
t_c_g0.F
|
Reformatting with new prettify (make -j pretty).
|
2016-04-01 05:56:06 +00:00 |
|
t_sh_p_s_c.F
|
Reformatting with new prettify (make -j pretty).
|
2016-04-01 05:56:06 +00:00 |
|
taper_types.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
task_list_methods.F
|
fixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
|
2018-03-23 15:07:13 +00:00 |
|
task_list_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_amber.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
topology_cif.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_connectivity_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_constraint_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_coordinate_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_cp2k.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_generate_util.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
topology_gromos.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_input.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_multiple_unit_cell.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_pdb.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_psf.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_util.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_xtl.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
topology_xyz.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
transport.F
|
fixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
|
2018-03-23 15:07:13 +00:00 |
|
transport_env_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
uff_vdw_radii_table.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
virial_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
wannier90.F
|
doxify: use \return for return values (Tiziano Mueller)
|
2018-03-13 17:10:34 +00:00 |
|
wannier_states.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
wannier_states_types.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
xas_control.F
|
Extension to the XAS code based on the Slater transition potential method.
|
2018-07-07 10:51:09 +00:00 |
|
xas_env_types.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
xas_methods.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
xas_restart.F
|
Extension to the XAS code based on the Slater transition potential method.
|
2018-07-07 10:51:09 +00:00 |
|
xas_tp_scf.F
|
debug statement removed
|
2018-07-09 13:39:45 +00:00 |
|
xc_adiabatic_methods.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
xc_adiabatic_utils.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
|
xc_pot_saop.F
|
Remove specific CP2K functions from the DBCSR API
|
2018-07-31 17:35:49 +00:00 |
|
xc_write_output.F
|
LIBXC: Upgrade to version 4.0.3 and changes to use Fortran2003 interface. LIBXC versions older than 4.0.x will fail to compile. Slightly changed input syntax.
|
2018-02-01 12:19:08 +00:00 |
|
xray_diffraction.F
|
update to 2018
|
2018-01-01 02:06:15 +00:00 |
