| .. |
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aobasis
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Harris Method (#3665)
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2024-09-09 09:57:35 +02:00 |
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arnoldi
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Reintroduce cp_dbcsr_api as wrapper for DBCSR
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2024-05-30 09:53:28 +02:00 |
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base
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Updated LIBXSMM (#3577)
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2024-09-06 12:37:22 +02:00 |
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common
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Introduction on "Optical Spectroscopy"; clean comments in common/bibliography.F
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2024-07-31 22:24:12 +02:00 |
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dbcsrx
|
prettify
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2024-05-30 09:53:28 +02:00 |
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dbm
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dbm: fixed bug introduced some time ago
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2024-07-28 21:39:24 +02:00 |
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dbt
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dbt: deallocate local buffers
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2024-06-18 12:33:13 +02:00 |
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dbx
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Initialize DBCSR_related variables
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2024-08-13 10:14:45 +02:00 |
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emd
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Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_sparsity=.TRUE.)
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2024-06-02 21:55:44 +02:00 |
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eri_mme
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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fm
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Workarounds for the ICEs of the Intel ifx compiler (#3630)
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2024-08-15 22:55:23 +02:00 |
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grid
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IFX: use __INTEL_LLVM_COMPILER instead of __MKL
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2024-08-16 15:02:23 +02:00 |
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hfxbase
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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input
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Input: Add deprecation notices for sections
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2024-08-01 23:34:08 +02:00 |
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metadyn_tools
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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minimax
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
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motion
|
Fix behavior of RTP/EMD restart file (#3637)
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2024-08-21 09:13:10 +02:00 |
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mpiwrap
|
MPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug
|
2024-01-23 21:01:19 +01:00 |
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offload
|
precommit: Upgrade to Ubuntu 24.04
|
2024-05-01 17:11:52 +02:00 |
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pw
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Re-init FFT scratch in case of PW env changes. (#3661)
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2024-09-06 14:03:50 +02:00 |
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pw_env
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Remove REALSPACE and RECIPROCALSPACE
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2024-02-13 15:06:01 +01:00 |
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shg_int
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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start
|
Docs: Generate units.md from cp2k_input.xml
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2024-07-13 22:53:17 +02:00 |
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subsys
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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swarm
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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tmc
|
Fixed some typos in code comments and abort messages
|
2024-02-29 12:04:05 +01:00 |
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xc
|
Workarounds for the ICEs of the Intel ifx compiler (#3630)
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2024-08-15 22:55:23 +02:00 |
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admm_dm_methods.F
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prettify
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2024-05-30 09:53:28 +02:00 |
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admm_dm_types.F
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Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
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admm_methods.F
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prettify
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2024-05-30 09:53:28 +02:00 |
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admm_types.F
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prettify
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2024-05-30 09:53:28 +02:00 |
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admm_utils.F
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prettify
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2024-05-30 09:53:28 +02:00 |
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al_system_types.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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almo_scf.F
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Remove keep_sparsity option from dbcsr_complete_redistribute
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2024-06-02 21:55:44 +02:00 |
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almo_scf_diis_types.F
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prettify
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2024-05-30 09:53:28 +02:00 |
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almo_scf_env_methods.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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almo_scf_lbfgs_types.F
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Turn cp_dbcsr_api into an actual wrapper
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2024-06-01 00:42:23 +02:00 |
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almo_scf_methods.F
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prettify
|
2024-05-30 09:53:28 +02:00 |
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almo_scf_optimizer.F
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Remove keep_sparsity option from dbcsr_complete_redistribute
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2024-06-02 21:55:44 +02:00 |
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almo_scf_qs.F
|
Remove keep_sparsity option from dbcsr_complete_redistribute
|
2024-06-02 21:55:44 +02:00 |
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almo_scf_types.F
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Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
atom.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_admm_methods.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_basis.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_electronic_structure.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_energy.F
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Better leverage mathconstants module (#3359)
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2024-04-22 14:18:18 +02:00 |
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atom_fit.F
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Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
atom_grb.F
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Better leverage mathconstants module (#3359)
|
2024-04-22 14:18:18 +02:00 |
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atom_kind_orbitals.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
atom_operators.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_optimization.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_output.F
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Better leverage mathconstants module (#3359)
|
2024-04-22 14:18:18 +02:00 |
|
atom_pseudo.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_set_basis.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_sgp.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_types.F
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Better leverage mathconstants module (#3359)
|
2024-04-22 14:18:18 +02:00 |
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atom_upf.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_utils.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atom_xc.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
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atomic_charges.F
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update to 2024
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2024-01-01 21:47:48 +01:00 |
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atoms_input.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
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auto_basis.F
|
Remove auto basis option for ADMM (#3307)
|
2024-03-08 09:43:10 +01:00 |
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basis_set_output.F
|
Revise TDA basis set info output (#3430)
|
2024-05-24 18:26:50 +02:00 |
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beta_gamma_psi.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
block_p_types.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
|
bse_full_diag.F
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BSE: Fix Oscillator strengths for ABBA matrix and add deexcitations in output (#3659)
|
2024-09-06 09:00:06 +02:00 |
|
bse_iterative.F
|
computing SOC matrices with k-points with symmetry (fix) (#3513)
|
2024-07-01 10:19:50 +02:00 |
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bse_main.F
|
BSE: Minor changes for optical spectra and BSE@evGW(0) (#3628)
|
2024-08-13 14:26:48 +02:00 |
|
bse_util.F
|
BSE: Fix Oscillator strengths for ABBA matrix and add deexcitations in output (#3659)
|
2024-09-06 09:00:06 +02:00 |
|
bsse.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
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cell_methods.F
|
update to 2024
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2024-01-01 21:47:48 +01:00 |
|
CMakeLists.txt
|
Refactoring of vdW pairpotential code. (#3671)
|
2024-09-10 16:41:43 +02:00 |
|
colvar_methods.F
|
E-field restart and output (#3354)
|
2024-04-16 12:53:47 +02:00 |
|
colvar_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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commutator_rkinetic.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
commutator_rpnl.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
constraint.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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constraint_3x3.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
constraint_4x6.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
constraint_clv.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
constraint_fxd.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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constraint_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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constraint_vsite.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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core_ae.F
|
Fix detailed energies and some small parallel bugs (#3486)
|
2024-06-18 16:13:51 +02:00 |
|
core_ppl.F
|
Fix detailed energies and some small parallel bugs (#3486)
|
2024-06-18 16:13:51 +02:00 |
|
core_ppnl.F
|
simplified GW self-consistency input
|
2024-07-11 23:03:19 +02:00 |
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cp2k_debug.F
|
Accelerate slow tests; add debug tags in output
|
2024-01-26 13:38:30 +01:00 |
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cp2k_info.F
|
Increase development version after 2024.3 release
|
2024-09-09 15:56:33 +02:00 |
|
cp_control_types.F
|
E-field restart and output (#3354)
|
2024-04-16 12:53:47 +02:00 |
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cp_control_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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cp_dbcsr_cholesky.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
cp_dbcsr_cp2k_link.F
|
Turn cp_dbcsr_api into an actual wrapper
|
2024-06-01 00:42:23 +02:00 |
|
cp_dbcsr_diag.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
cp_dbcsr_operations.F
|
expressed INTENT and DEALLOCATE local data
|
2024-06-12 14:19:17 +02:00 |
|
cp_dbcsr_output.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
cp_ddapc.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
cp_ddapc_forces.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
cp_ddapc_methods.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
cp_ddapc_types.F
|
Merge pw_grid_create and pw_grid_setup
|
2024-05-07 11:18:34 +02:00 |
|
cp_ddapc_util.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
cp_eri_mme_interface.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
cp_external_control.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
cp_realspace_grid_cube.F
|
PW: Drop non-cartesian communicator in favor of the cartesian one
|
2024-05-07 11:18:34 +02:00 |
|
cp_realspace_grid_init.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
cp_subsys_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
cp_symmetry.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
cryssym.F
|
Infrastructure for Kpoint symmetries (#3482)
|
2024-06-18 09:37:39 +02:00 |
|
csvr_system_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
csvr_system_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
ct_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
ct_types.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
debug_os_integrals.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
deepmd_wrapper.F
|
Workarounds for the ICEs of the Intel ifx compiler (#3630)
|
2024-08-15 22:55:23 +02:00 |
|
dft_plus_u.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
dgemm_counter_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
distribution_2d_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
distribution_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
dkh_main.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
dm_ls_chebyshev.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
dm_ls_scf.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
dm_ls_scf_create.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
dm_ls_scf_curvy.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
dm_ls_scf_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
dm_ls_scf_qs.F
|
Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_sparsity=.TRUE.)
|
2024-06-02 21:55:44 +02:00 |
|
dm_ls_scf_types.F
|
Fix compilation of PEXSI if in use
|
2024-08-13 10:14:45 +02:00 |
|
domain_submatrix_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
domain_submatrix_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
ec_efield_local.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
ec_env_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
ec_environment.F
|
Stop calculation if nl-vdW functionals are requested for Energy Correction (#3278)
|
2024-02-22 11:54:24 +01:00 |
|
ec_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
ec_orth_solver.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
ed_analysis.F
|
Fix detailed energies and some small parallel bugs (#3486)
|
2024-06-18 16:13:51 +02:00 |
|
efield_tb_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
efield_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
eip_environment.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
eip_environment_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
eip_silicon.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
embed_environment.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
embed_main.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
embed_types.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
energy_corrections.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
environment.F
|
Docs: Move bibliography formatting logic to Python
|
2024-07-13 17:00:27 +02:00 |
|
et_coupling.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
et_coupling_proj.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
et_coupling_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
ewald_environment_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
ewald_methods_tb.F
|
Fix conventions (#3272)
|
2024-02-15 11:28:47 +01:00 |
|
ewald_pw_methods.F
|
Fix conventions (#3272)
|
2024-02-15 11:28:47 +01:00 |
|
ewald_pw_types.F
|
Merge pw_grid_create and pw_grid_setup
|
2024-05-07 11:18:34 +02:00 |
|
ewald_spline_util.F
|
PW: Drop non-cartesian communicator in favor of the cartesian one
|
2024-05-07 11:18:34 +02:00 |
|
ewalds.F
|
Fix conventions (#3272)
|
2024-02-15 11:28:47 +01:00 |
|
ewalds_multipole.F
|
Fix conventions (#3272)
|
2024-02-15 11:28:47 +01:00 |
|
ewalds_multipole_sr.fypp
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
ex_property_calculation.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
excited_states.F
|
Improve TDDFPT output for MD and state following (#3302)
|
2024-03-06 19:14:54 +01:00 |
|
exclusion_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
exstates_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
extended_system_types.F
|
Fix conventions (#3485)
|
2024-06-18 11:37:41 +02:00 |
|
external_potential_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
f77_interface.F
|
Add i–PI server functionality
|
2024-06-17 21:56:29 +02:00 |
|
farming_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
farming_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
fermi_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
fist_efield_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
fist_efield_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
fist_energy_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
fist_environment.F
|
Fix conventions (#3272)
|
2024-02-15 11:28:47 +01:00 |
|
fist_environment_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
fist_force.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
fist_intra_force.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
fist_main.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
fist_neighbor_list_control.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
fist_neighbor_list_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
fist_neighbor_lists.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
fist_nonbond_env_types.F
|
Slight refactoring of deepmd_wrapper.F
|
2024-01-08 23:01:54 +01:00 |
|
fist_nonbond_force.F
|
Add support for DeePMD
|
2024-01-04 16:31:37 +01:00 |
|
fist_pol_scf.F
|
Fix conventions (#3272)
|
2024-02-15 11:28:47 +01:00 |
|
force_env_methods.F
|
Add i–PI server functionality
|
2024-06-17 21:56:29 +02:00 |
|
force_env_types.F
|
Add i–PI server functionality
|
2024-06-17 21:56:29 +02:00 |
|
force_env_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
force_field_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
force_fields.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
force_fields_all.F
|
Add support for DeePMD
|
2024-01-04 16:31:37 +01:00 |
|
force_fields_ext.F
|
Fist: Fix segfault for systems without dihedrals
|
2024-02-24 00:03:43 +01:00 |
|
force_fields_input.F
|
Fix indexing and enable stress prediction in NequIP & Allegro (#3428)
|
2024-05-24 07:30:00 +02:00 |
|
force_fields_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
fp_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
fp_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
free_energy_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
gapw_1c_basis_set.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
generic_os_integrals.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
gle_system_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
global_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
graphcon.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
group_dist_types.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
grrm_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
gw_communication.F
|
improve convergence of GW bandstructure calculation & improve manual
|
2024-07-30 10:21:02 +02:00 |
|
gw_integrals.F
|
GW for small unit cells with full k-points (using DFT with k-points) (#3448)
|
2024-06-05 12:13:03 +02:00 |
|
gw_kp_to_real_space_and_back.F
|
GW for small unit cells with full k-points (using DFT with k-points) (#3448)
|
2024-06-05 12:13:03 +02:00 |
|
gw_large_cell_gamma.F
|
improve convergence of GW bandstructure calculation & improve manual
|
2024-07-30 10:21:02 +02:00 |
|
gw_main.F
|
GW for small unit cells with full k-points (using DFT with k-points) (#3448)
|
2024-06-05 12:13:03 +02:00 |
|
gw_small_cell_full_kp.F
|
improve convergence of GW bandstructure calculation & improve manual
|
2024-07-30 10:21:02 +02:00 |
|
gw_utils.F
|
improve convergence of GW bandstructure calculation & improve manual
|
2024-07-30 10:21:02 +02:00 |
|
hartree_local_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
hartree_local_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
hdf5_wrapper.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
header.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
hfx_admm_utils.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
hfx_communication.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
hfx_compression_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
hfx_derivatives.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
hfx_energy_potential.F
|
hfx: express INTENTs, DEALLOCATE data, and cleanup
|
2024-06-12 11:22:11 +02:00 |
|
hfx_exx.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
hfx_get_pmax_val.fypp
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
hfx_helpers.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
hfx_libint_interface.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
hfx_load_balance_methods.F
|
hfx: express INTENTs, DEALLOCATE data, and cleanup
|
2024-06-12 11:22:11 +02:00 |
|
hfx_pair_list_methods.F
|
hfx: express INTENTs, DEALLOCATE data, and cleanup
|
2024-06-12 11:22:11 +02:00 |
|
hfx_pw_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
hfx_ri.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
hfx_ri_kp.F
|
Added journal reference
|
2024-07-30 09:51:44 +02:00 |
|
hfx_screening_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
hfx_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
hirshfeld_methods.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
hirshfeld_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
iao_analysis.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
iao_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_constants.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
input_cp2k_almo.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_as.F
|
Split input_cp2k_dft.F (#3554)
|
2024-07-17 14:01:21 +02:00 |
|
input_cp2k_atom.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_atprop.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_binary_restarts.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_check.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_colvar.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_constraints.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_dft.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
input_cp2k_distribution.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_ec.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_eip.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_embed.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_exstate.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_external.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_field.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_force_eval.F
|
Add i–PI server functionality
|
2024-06-17 21:56:29 +02:00 |
|
input_cp2k_free_energy.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_global.F
|
Increase ScaLAPACK default block size to 64
|
2024-02-25 16:33:30 +01:00 |
|
input_cp2k_harris.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
input_cp2k_hfx.F
|
Clarify RI-HFXk input
|
2024-01-17 11:42:27 +01:00 |
|
input_cp2k_kpoints.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_loc.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_ls.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_mixed.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_mm.F
|
Mark support for QUIP and PEXSI as deprecated
|
2024-08-01 23:34:08 +02:00 |
|
input_cp2k_motion_print.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_mp2.F
|
BSE: Fix Oscillator strengths for ABBA matrix and add deexcitations in output (#3659)
|
2024-09-06 09:00:06 +02:00 |
|
input_cp2k_neb.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_negf.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_nnp.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_opt.F
|
Split input_cp2k_dft.F (#3554)
|
2024-07-17 14:01:21 +02:00 |
|
input_cp2k_poisson.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_print_dft.F
|
wfn_mix fixed reverse_index key bug
|
2024-07-23 11:25:05 +02:00 |
|
input_cp2k_projection_rtp.F
|
projection on reference in RTP (#3298)
|
2024-03-05 11:23:13 +01:00 |
|
input_cp2k_properties_dft.F
|
improve convergence of GW bandstructure calculation & improve manual
|
2024-07-30 10:21:02 +02:00 |
|
input_cp2k_pwdft.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_qmmm.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_qs.F
|
Split input_cp2k_dft.F (#3554)
|
2024-07-17 14:01:21 +02:00 |
|
input_cp2k_read.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_resp.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_restarts_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_rsgrid.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_scf.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
input_cp2k_se.F
|
Split input_cp2k_dft.F (#3554)
|
2024-07-17 14:01:21 +02:00 |
|
input_cp2k_subsys.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_tb.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_thermostats.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_transport.F
|
Mark support for QUIP and PEXSI as deprecated
|
2024-08-01 23:34:08 +02:00 |
|
input_cp2k_voronoi.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_cp2k_xas.F
|
Split input_cp2k_dft.F (#3554)
|
2024-07-17 14:01:21 +02:00 |
|
input_cp2k_xc.F
|
adding optional D4 support (#3501)
|
2024-06-27 16:09:28 +02:00 |
|
input_optimize_basis.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_optimize_input.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
input_restart_force_eval.F
|
E-field restart and output (#3354)
|
2024-04-16 12:53:47 +02:00 |
|
input_restart_rng.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
integration_grid_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
ipi_driver.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
ipi_environment.F
|
Add i–PI server functionality
|
2024-06-17 21:56:29 +02:00 |
|
ipi_environment_types.F
|
Fix conventions (#3485)
|
2024-06-18 11:37:41 +02:00 |
|
ipi_server.F
|
Add i–PI server functionality
|
2024-06-17 21:56:29 +02:00 |
|
iterate_matrix.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
kg_correction.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
kg_environment.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
kg_environment_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
kg_tnadd_mat.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
kg_vertex_coloring_methods.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
kpoint_coulomb_2c.F
|
GW for small unit cells with full k-points (using DFT with k-points) (#3448)
|
2024-06-05 12:13:03 +02:00 |
|
kpoint_io.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
kpoint_methods.F
|
Pretty (#3616)
|
2024-08-08 10:09:39 +02:00 |
|
kpoint_transitional.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
kpoint_types.F
|
kpoint (#3609)
|
2024-08-06 15:42:15 +02:00 |
|
kpsym.F
|
Work on coding conventions, add some GOTO suppressions (#3489)
|
2024-06-18 22:55:40 +02:00 |
|
libgrpp_integrals.F
|
Updated libgrpp
|
2024-07-30 16:10:14 +02:00 |
|
libint_2c_3c.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
libint_wrapper.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
library_tests.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
linesearch.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
local_gemm_api.F
|
Fix local_gemm_api (#3472)
|
2024-06-13 15:45:49 +02:00 |
|
localization_tb.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
lri_compression.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
lri_environment_init.F
|
Better leverage mathconstants module (#3359)
|
2024-04-22 14:18:18 +02:00 |
|
lri_environment_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
lri_environment_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
lri_forces.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
lri_integrals.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
lri_ks_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
lri_optimize_ri_basis.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
lri_optimize_ri_basis_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
ls_matrix_exp.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
manybody_allegro.F
|
pretty
|
2024-06-05 09:50:48 +02:00 |
|
manybody_deepmd.F
|
Slight refactoring of deepmd_wrapper.F
|
2024-01-08 23:01:54 +01:00 |
|
manybody_eam.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
manybody_gal.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
manybody_gal21.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
manybody_nequip.F
|
Nequip: Fix parallelization with virials
|
2024-05-28 11:18:20 +02:00 |
|
manybody_potential.F
|
pretty
|
2024-06-05 09:50:48 +02:00 |
|
manybody_quip.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
manybody_siepmann.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
manybody_tersoff.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mao_basis.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mao_methods.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
mao_optimizer.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mao_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
mao_wfn_analysis.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
matrix_exp.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
maxwell_solver_interface.F
|
PW: Drop non-cartesian communicator in favor of the cartesian one
|
2024-05-07 11:18:34 +02:00 |
|
mdctrl_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
metadynamics.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
metadynamics_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
metadynamics_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
min_basis_set.F
|
Revise TDA basis set info output (#3430)
|
2024-05-24 18:26:50 +02:00 |
|
minbas_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
minbas_wfn_analysis.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mixed_cdft_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mixed_cdft_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
mixed_cdft_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mixed_energy_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
mixed_environment.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mixed_environment_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mixed_environment_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mixed_main.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mm_collocate_potential.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
mm_mapping_library.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
mod.header
|
update to 2020
|
2020-01-03 22:37:15 +01:00 |
|
mode_selective.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
mol_force.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
molden_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
molecular_dipoles.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
molecular_moments.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
molecular_states.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
molsym.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
moments_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
motion_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mp2.F
|
Add optical properties from BSE and improve cutoff handling
|
2024-08-01 17:20:12 +02:00 |
|
mp2_cphf.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mp2_direct_method.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mp2_eri.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mp2_eri_gpw.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
mp2_gpw.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
mp2_gpw_method.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
mp2_grids.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mp2_integrals.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
mp2_laplace.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mp2_optimize_ri_basis.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mp2_ri_2c.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
mp2_ri_gpw.F
|
IFX: use __INTEL_LLVM_COMPILER instead of __MKL
|
2024-08-16 15:02:23 +02:00 |
|
mp2_ri_grad.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
mp2_ri_grad_util.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
mp2_ri_libint.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
mp2_setup.F
|
BSE: Minor changes for optical spectra and BSE@evGW(0) (#3628)
|
2024-08-13 14:26:48 +02:00 |
|
mp2_types.F
|
BSE: Minor changes for optical spectra and BSE@evGW(0) (#3628)
|
2024-08-13 14:26:48 +02:00 |
|
mscfg_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
mscfg_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
mulliken.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
negf_alloc_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
negf_atom_map.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
negf_control_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
negf_env_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
negf_green_cache.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
negf_green_methods.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
negf_integr_cc.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
negf_integr_simpson.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
negf_integr_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
negf_integr_utils.fypp
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
negf_matrix_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
negf_methods.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
negf_subgroup_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
negf_vectors.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
nequip_unittest.F
|
reduced models & removed water-bulk-dp.inp energy and water-gra-film-sp.inp regtests
|
2024-06-05 09:50:48 +02:00 |
|
nnp_acsf.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
nnp_environment.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
nnp_environment_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
nnp_force.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
nnp_model.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
optbas_fenv_manipulation.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
optbas_opt_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
optimize_basis.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
optimize_basis_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
optimize_basis_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
optimize_dmfet_potential.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
optimize_embedding_potential.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
optimize_input.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
outer_scf_control_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
PACKAGE
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pair_potential.F
|
Add support for DeePMD
|
2024-01-04 16:31:37 +01:00 |
|
pair_potential_coulomb.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pair_potential_types.F
|
Fix indexing and enable stress prediction in NequIP & Allegro (#3428)
|
2024-05-24 07:30:00 +02:00 |
|
pair_potential_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_input.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_io.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
pao_linpot_full.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_linpot_rotinv.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_main.F
|
making tests less sensitive, because they are failing on a local cluster
|
2024-08-21 11:59:40 +02:00 |
|
pao_methods.F
|
Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_sparsity=.TRUE.)
|
2024-06-02 21:55:44 +02:00 |
|
pao_ml.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_ml_descriptor.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_ml_gaussprocess.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_ml_neuralnet.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_optimizer.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_param.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_param_equi.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_param_exp.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_param_fock.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_param_gth.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_param_linpot.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
pao_param_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
pao_potentials.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pao_types.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
parallel_gemm_api.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
particle_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
paw_proj_set_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pexsi_interface.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pexsi_methods.F
|
Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_sparsity=.TRUE.)
|
2024-06-02 21:55:44 +02:00 |
|
pexsi_types.F
|
Fix compilation of PEXSI if in use
|
2024-08-13 10:14:45 +02:00 |
|
pilaenv_hack.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pme.F
|
Remove some Pointer attributes (#3548)
|
2024-07-15 15:06:44 +02:00 |
|
pme_tools.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
population_analyses.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
post_scf_bandstructure_methods.F
|
GW full k-points small cell: now also with perturbative SOC
|
2024-06-27 11:04:56 +01:00 |
|
post_scf_bandstructure_types.F
|
Hedin shift for G0W0: gives similar results as evGW0 at much reduced computational cost
|
2024-07-07 18:26:20 +02:00 |
|
post_scf_bandstructure_utils.F
|
improve convergence of GW bandstructure calculation & improve manual
|
2024-07-30 10:21:02 +02:00 |
|
preconditioner.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
preconditioner_apply.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
preconditioner_makes.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
preconditioner_solvers.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
preconditioner_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
pw_env_methods.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
pw_poisson_read_input.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pwdft_environment.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
pwdft_environment_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qcschema.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_create.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_elpot.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_ff_fist.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_force.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_gaussian_data.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_gaussian_init.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_gaussian_input.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_gaussian_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qmmm_gpw_energy.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qmmm_gpw_forces.F
|
PW: Drop non-cartesian communicator in favor of the cartesian one
|
2024-05-07 11:18:34 +02:00 |
|
qmmm_image_charge.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qmmm_init.F
|
Merge pw_grid_create and pw_grid_setup
|
2024-05-07 11:18:34 +02:00 |
|
qmmm_links_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_per_elpot.F
|
Merge pw_grid_create and pw_grid_setup
|
2024-05-07 11:18:34 +02:00 |
|
qmmm_pw_grid.F
|
PW: Drop non-cartesian communicator in favor of the cartesian one
|
2024-05-07 11:18:34 +02:00 |
|
qmmm_se_energy.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qmmm_se_forces.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qmmm_tb_coulomb.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qmmm_tb_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qmmm_topology_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmm_types_low.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qmmm_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmmx_create.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmmx_force.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmmx_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmmx_update.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qmmmx_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_2nd_kernel_ao.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_active_space_methods.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_active_space_types.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
qs_active_space_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_atomic_block.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_band_structure.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_basis_gradient.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_basis_rotation_methods.F
|
kpoint (#3609)
|
2024-08-06 15:42:15 +02:00 |
|
qs_block_davidson_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_cdft_methods.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_cdft_opt_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_cdft_scf_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_cdft_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_cdft_utils.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_charge_mixing.F
|
Remove BROYDEN_MIXING_NEW option (#3346)
|
2024-04-05 18:40:15 +02:00 |
|
qs_chargemol.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_charges_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_collocate_density.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
qs_commutators.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_condnum.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_core_energies.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_core_hamiltonian.F
|
ED analysis : split PP term according to original proposal for core p… (#3452)
|
2024-06-04 23:14:00 +02:00 |
|
qs_dcdr.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_dcdr_ao.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_dcdr_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_density_matrices.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
qs_density_mixing_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_dftb3_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_dftb_coulomb.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_dftb_dispersion.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_dftb_matrices.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_dftb_parameters.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_dftb_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_dftb_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_diis.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_diis_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_dispersion_cnum.F
|
Refactoring of vdW pairpotential code. (#3671)
|
2024-09-10 16:41:43 +02:00 |
|
qs_dispersion_d2.F
|
Refactoring of vdW pairpotential code. (#3671)
|
2024-09-10 16:41:43 +02:00 |
|
qs_dispersion_d3.F
|
Refactoring of vdW pairpotential code. (#3671)
|
2024-09-10 16:41:43 +02:00 |
|
qs_dispersion_d4.F
|
adding optional D4 support (#3501)
|
2024-06-27 16:09:28 +02:00 |
|
qs_dispersion_nonloc.F
|
Better leverage mathconstants module (#3359)
|
2024-04-22 14:18:18 +02:00 |
|
qs_dispersion_pairpot.F
|
Refactoring of vdW pairpotential code. (#3671)
|
2024-09-10 16:41:43 +02:00 |
|
qs_dispersion_types.F
|
adding optional D4 support (#3501)
|
2024-06-27 16:09:28 +02:00 |
|
qs_dispersion_utils.F
|
Refactoring of vdW pairpotential code. (#3671)
|
2024-09-10 16:41:43 +02:00 |
|
qs_dos.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_efield_berry.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_efield_local.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_elec_field.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_electric_field_gradient.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_elf_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_energy.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_energy_init.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_energy_matrix_w.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_energy_types.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_energy_utils.F
|
Initialize energy array (#3461)
|
2024-06-11 15:22:13 +02:00 |
|
qs_energy_window.F
|
Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_sparsity=.TRUE.)
|
2024-06-02 21:55:44 +02:00 |
|
qs_environment.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_environment_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_environment_types.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_epr_hyp.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_external_density.F
|
PW: Drop non-cartesian communicator in favor of the cartesian one
|
2024-05-07 11:18:34 +02:00 |
|
qs_external_potential.F
|
PW: Drop non-cartesian communicator in favor of the cartesian one
|
2024-05-07 11:18:34 +02:00 |
|
qs_fb_atomic_halo_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fb_atomic_matrix_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_fb_buffer_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fb_com_tasks_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fb_distribution_methods.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fb_env_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_fb_env_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fb_filter_matrix_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_fb_hash_table_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fb_input.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_fb_matrix_data_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fb_trial_fns_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fermi_contact.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_force.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_force_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_fxc.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_gamma2kp.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_gapw_densities.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_gcp_method.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_gcp_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_gcp_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_grid_atom.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_gspace_mixing.F
|
Remove BROYDEN_MIXING_NEW option (#3346)
|
2024-04-05 18:40:15 +02:00 |
|
qs_harmonics_atom.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_harris_types.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_harris_utils.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_hash_table_functions.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_initial_guess.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_integral_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_integrate_potential.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_integrate_potential_product.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_integrate_potential_single.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_interactions.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_kernel_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_kernel_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_kind_types.F
|
[ SIRIUS ] Update to the latest version.
|
2024-09-12 09:42:32 +02:00 |
|
qs_kinetic.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_kpp1_env_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_kpp1_env_types.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_ks_apply_restraints.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_ks_atom.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_ks_methods.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_ks_qmmm_methods.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_ks_qmmm_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_ks_reference.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_ks_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_ks_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_atom_current.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_current.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_linres_current_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_epr_nablavks.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_epr_ownutils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_epr_utils.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_linres_issc_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_kernel.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_module.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_nmr_epr_common_utils.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_linres_nmr_shift.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_linres_nmr_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_linres_op.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
qs_linres_polar_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_linres_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_loc_dipole.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_loc_main.F
|
Bug Fix: WANNIER_CUBES not printing #3584 (M. Coates) (#3585)
|
2024-07-29 16:32:07 +02:00 |
|
qs_loc_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_loc_molecules.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_loc_states.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_loc_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_loc_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_local_properties.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_local_rho_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_localization_methods.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_matrix_pools.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_matrix_w.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_mfp.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_mixing_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_mo_io.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_mo_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_mo_occupation.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_mo_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_mom_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_mom_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_moments.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_neighbor_list_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_neighbor_lists.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_nl_hash_table_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_nonscf.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_o3c_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_o3c_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_oce_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_oce_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_operators_ao.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_ot.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_ot_eigensolver.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_ot_minimizer.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_ot_scf.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_ot_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_outer_scf.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_overlap.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_p_env_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_p_env_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_pdos.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_period_efield_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_resp.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_rho0_ggrid.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_rho0_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_rho0_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_rho_atom_methods.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
qs_rho_atom_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_rho_methods.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_rho_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_sccs.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_scf.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_block_davidson.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_csr_write.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_diagonalization.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_initialization.F
|
Harris Method (#3665)
|
2024-09-09 09:57:35 +02:00 |
|
qs_scf_lanczos.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_scf_loop_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_output.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_post_gpw.F
|
Fix charge analysis in case of post-SCF methods (#3572)
|
2024-07-25 16:20:18 +02:00 |
|
qs_scf_post_scf.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_scf_post_se.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_post_tb.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_scf_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_scf_wfn_mix.F
|
wfn_mix fixed reverse_index key bug
|
2024-07-23 11:25:05 +02:00 |
|
qs_spin_orbit.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_subsys_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_subsys_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
qs_tddfpt2_assign.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_densities.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_eigensolver.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_fhxc.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_fhxc_forces.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_forces.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_fprint.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_lri_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_operators.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt2_properties.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt2_restart.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt2_soc.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt2_soc_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_tddfpt2_soc_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt2_stda_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
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qs_tddfpt2_stda_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt2_subgroups.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt2_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_tddfpt2_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt_eigensolver.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt_module.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_tddfpt_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_tddfpt_utils.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_tensors.F
|
GW for small unit cells with full k-points (using DFT with k-points) (#3448)
|
2024-06-05 12:13:03 +02:00 |
|
qs_tensors_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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qs_update_s_mstruct.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
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qs_vcd.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
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qs_vcd_ao.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_vcd_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_vxc.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
qs_vxc_atom.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
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qs_wannier90.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
qs_wf_history_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
qs_wf_history_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
README.md
|
precommit: Wrap Markdown lines after 100 characters
|
2023-11-14 12:47:36 +01:00 |
|
rel_control_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
replica_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
replica_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
response_solver.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
restraint.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
ri_environment_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rmsd.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
rpa_communication.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
rpa_exchange.F
|
AXK: Fix dashboard (#3471)
|
2024-06-13 13:39:40 +02:00 |
|
rpa_grad.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
rpa_gw.F
|
BSE: Minor changes for optical spectra and BSE@evGW(0) (#3628)
|
2024-08-13 14:26:48 +02:00 |
|
rpa_gw_ic.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
rpa_gw_im_time_util.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rpa_gw_kpoints_util.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rpa_gw_sigma_x.F
|
Add optical properties from BSE and improve cutoff handling
|
2024-08-01 17:20:12 +02:00 |
|
rpa_im_time.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rpa_im_time_force_methods.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
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rpa_im_time_force_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rpa_main.F
|
BSE: Minor changes for optical spectra and BSE@evGW(0) (#3628)
|
2024-08-13 14:26:48 +02:00 |
|
rpa_rse.F
|
Fix AXK implementation and extend it to SOSEX (#3468)
|
2024-06-12 21:44:46 +02:00 |
|
rpa_util.F
|
BSE: Minor changes for optical spectra and BSE@evGW(0) (#3628)
|
2024-08-13 14:26:48 +02:00 |
|
rt_propagation_forces.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rt_propagation_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rt_propagation_velocity_gauge.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
rtp_admm_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
s_square_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
sap_kind_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
scf_control_types.F
|
Calculate_wavefunction refactoring, fix dropped commit (#3643)
|
2024-08-22 10:36:56 +02:00 |
|
scine_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
se_core_core.F
|
Fix conventions (#3272)
|
2024-02-15 11:28:47 +01:00 |
|
se_core_matrix.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
se_fock_matrix.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
se_fock_matrix_coulomb.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
se_fock_matrix_dbg.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
se_fock_matrix_exchange.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
se_fock_matrix_integrals.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_expns3_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_expns3_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
semi_empirical_int3_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_int_ana.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_int_arrays.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_int_debug.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
semi_empirical_int_debug.fypp
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_int_gks.F
|
Remove REALDATA3D
|
2024-02-13 15:06:01 +01:00 |
|
semi_empirical_int_num.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_int_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_integrals.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_mpole_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_mpole_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
semi_empirical_par_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_parameters.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
semi_empirical_store_int_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
semi_empirical_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
semi_empirical_utils.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
shg_integrals_test.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
simpar_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
sirius_interface.F
|
[PWDFT] SIRIUS returns -T S for the entropic term
|
2024-04-30 21:51:36 +02:00 |
|
soc_pseudopotential_methods.F
|
computing SOC matrices with k-points with symmetry (fix) (#3513)
|
2024-07-01 10:19:50 +02:00 |
|
soc_pseudopotential_utils.F
|
GW full k-points small cell: now also with perturbative SOC
|
2024-06-27 11:04:56 +01:00 |
|
sockets.c
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
sockets_interface.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
spglib_f08.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
splines_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
splines_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
spme.F
|
Remove some Pointer attributes (#3548)
|
2024-07-15 15:06:44 +02:00 |
|
statistical_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
stm_images.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
subcell_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
submatrix_dissection.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
submatrix_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
surface_dipole.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
taper_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
task_list_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
task_list_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
tip_scan_methods.F
|
Merge pw_grid_create and pw_grid_setup
|
2024-05-07 11:18:34 +02:00 |
|
tip_scan_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
topology.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_amber.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_cif.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_connectivity_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_constraint_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_coordinate_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_cp2k.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_generate_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_gromos.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_input.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_multiple_unit_cell.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_pdb.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_psf.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
|
topology_util.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_xtl.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
topology_xyz.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
torch_api.F
|
Avoid Werror for an uninitialized variable
|
2024-05-22 11:31:56 +02:00 |
|
torch_c_api.cpp
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
transport.F
|
Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_sparsity=.TRUE.)
|
2024-06-02 21:55:44 +02:00 |
|
transport_env_types.F
|
Initialize DBCSR_related variables
|
2024-08-13 10:14:45 +02:00 |
|
uff_vdw_radii_table.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
virial_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
voronoi_interface.F
|
Remove REALSPACE and RECIPROCALSPACE
|
2024-02-13 15:06:01 +01:00 |
|
wannier90.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
wannier_states.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
wannier_states_types.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
xas_control.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
xas_env_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_restart.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tdp_atom.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tdp_correction.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tdp_integrals.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tdp_kernel.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tdp_methods.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tdp_types.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tdp_utils.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xas_tp_scf.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xc_adiabatic_methods.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
xc_adiabatic_utils.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
xc_pot_saop.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xc_write_output.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
xray_diffraction.F
|
Remove pw_transfer in favor of an interface
|
2024-02-13 15:06:01 +01:00 |
|
xtb_coulomb.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
xtb_ehess.F
|
Reintroduce cp_dbcsr_api as wrapper for DBCSR
|
2024-05-30 09:53:28 +02:00 |
|
xtb_ehess_force.F
|
prettify
|
2024-05-30 09:53:28 +02:00 |
|
xtb_matrices.F
|
Refactoring of vdW pairpotential code. (#3671)
|
2024-09-10 16:41:43 +02:00 |
|
xtb_parameters.F
|
update to 2024
|
2024-01-01 21:47:48 +01:00 |
|
xtb_types.F
|
Conventions: Fix uninitialised variables and missing default initializers (#3480)
|
2024-06-17 10:31:33 +02:00 |
