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aobasis Fixed several typos in code comments (#315) Apr 25, 2019
arnoldi Fixed several typos in code comments (#315) Apr 25, 2019
base Improve CPUID hint for cases where CFLAGS are not in sync with FCFLAGS ( Jun 21, 2019
common replace "mepos == source" by already present "ionode" Jul 18, 2019
dbcsrx update to 2019 Jan 1, 2019
emd replace "mepos == source" by already present "ionode" Jul 18, 2019
eri_mme MME integrals: fix use of uninitialised variable May 28, 2019
fm convert clear io-related IFs from "mepos == 0" to "ionode" Jul 18, 2019
grid update to 2019 Jan 1, 2019
hfxbase
input replace "mepos == source" by already present "ionode" Jul 18, 2019
metadyn_tools doxify: use \return for return values (Tiziano Mueller) Mar 13, 2018
minimax update to 2019 Jan 1, 2019
motion
mpiwrap Mark unused variable (print_warn). Fixed a few typos. (#460) Jul 9, 2019
pw Fpga interface for pw fft computations (#410) Jul 18, 2019
shg_int update to 2019 Jan 1, 2019
start replace "mepos == source" by already present "ionode" Jul 18, 2019
subsys gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
swarm replace "mepos == source" by already present "ionode" Jul 18, 2019
tmc Add location to sections Jun 3, 2019
xc Mark unused variable (print_warn). Fixed a few typos. (#460) Jul 9, 2019
PACKAGE DBCSR integration (#86) Dec 10, 2018
admm_dm_methods.F update to 2019 Jan 1, 2019
admm_dm_types.F update to 2019 Jan 1, 2019
admm_methods.F pretty Jul 12, 2019
admm_types.F update to 2019 Jan 1, 2019
admm_utils.F
al_system_types.F update to 2019 Jan 1, 2019
almo_scf.F replace "mepos == source" by already present "ionode" Jul 18, 2019
almo_scf_diis_types.F replace "mepos == source" by already present "ionode" Jul 18, 2019
almo_scf_env_methods.F update to 2019 Jan 1, 2019
almo_scf_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
almo_scf_optimizer.F replace "mepos == source" by already present "ionode" Jul 18, 2019
almo_scf_qs.F replace "mepos == source" by already present "ionode" Jul 18, 2019
almo_scf_types.F update to 2019 Jan 1, 2019
atom.F Atomic code: new test routine, accurate dot products, removed few mag… Mar 12, 2019
atom_admm_methods.F
atom_basis.F
atom_electronic_structure.F
atom_energy.F Atom Label (#424) Jun 20, 2019
atom_fit.F Atomic code: new test routine, accurate dot products, removed few mag… Mar 12, 2019
atom_grb.F Atomic code: new test routine, accurate dot products, removed few mag… Mar 12, 2019
atom_kind_orbitals.F Current (#335) May 2, 2019
atom_operators.F Annotate the atomic code. Mar 8, 2019
atom_optimization.F Annotate the atomic code. Mar 8, 2019
atom_output.F Annotate the atomic code. Mar 8, 2019
atom_pseudo.F update to 2019 Jan 1, 2019
atom_sgp.F Regtest xTB vib: tighter SCF convergence to make results less depende… May 6, 2019
atom_types.F update to 2019 Jan 1, 2019
atom_upf.F Annotate the atomic code. Mar 8, 2019
atom_utils.F Atomic code: new test routine, accurate dot products, removed few mag… Mar 12, 2019
atom_xc.F Annotate the atomic code. Mar 8, 2019
atomic_charges.F update to 2019 Jan 1, 2019
atoms_input.F update to 2019 Jan 1, 2019
auto_basis.F update to 2019 Jan 1, 2019
basis_set_output.F
beta_gamma_psi.F
block_p_types.F update to 2019 Jan 1, 2019
bse.F RPA: Split rpa_im_time.F Jul 5, 2019
bsse.F update to 2019 Jan 1, 2019
call_collocate.f90 Activate pretty for .f90 files Mar 20, 2018
call_collocate_omp.f90 Activate pretty for .f90 files Mar 20, 2018
call_integrate.f90
cell_methods.F Read cell information from CIF file Jan 25, 2019
colloc_int_kloop.fypp update to 2019 Jan 1, 2019
colvar_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
colvar_utils.F
commutator_rkinetic.F update to 2019 Jan 1, 2019
commutator_rpnl.F
constraint.F update to 2019 Jan 1, 2019
constraint_3x3.F update to 2019 Jan 1, 2019
constraint_4x6.F
constraint_clv.F update to 2019 Jan 1, 2019
constraint_fxd.F
constraint_util.F update to 2019 Jan 1, 2019
constraint_vsite.F update to 2019 Jan 1, 2019
core_ae.F update to 2019 Jan 1, 2019
core_ppl.F update to 2019 Jan 1, 2019
core_ppnl.F Current (#335) May 2, 2019
cp2k_debug.F
cp2k_info.F Fpga interface for pw fft computations (#410) Jul 18, 2019
cp_control_types.F CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) Jun 14, 2019
cp_control_utils.F CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) Jun 14, 2019
cp_dbcsr_cholesky.F update to 2019 Jan 1, 2019
cp_dbcsr_cp2k_link.F Add location to sections Jun 3, 2019
cp_dbcsr_diag.F update to 2019 Jan 1, 2019
cp_dbcsr_operations.F porting dbcsr to cp2k Jul 12, 2019
cp_dbcsr_output.F update to 2019 Jan 1, 2019
cp_ddapc.F update to 2019 Jan 1, 2019
cp_ddapc_forces.F
cp_ddapc_methods.F Use Fortran intrinsics erf and erfc Feb 7, 2019
cp_ddapc_types.F update to 2019 Jan 1, 2019
cp_ddapc_util.F Initial code for the xTB method (not yet working) Mar 19, 2019
cp_eri_mme_interface.F
cp_external_control.F replace "mepos == source" by already present "ionode" Jul 18, 2019
cp_gemm_interface.F update to 2019 Jan 1, 2019
cp_realspace_grid_cube.F
cp_realspace_grid_init.F update to 2019 Jan 1, 2019
cp_spline_utils.F Fixed a number of typos (source code comments). (#302) Apr 15, 2019
cp_subsys_methods.F Default for SE/TB is now use Element symbol as atom name (#340) May 7, 2019
cp_symmetry.F update to 2019 Jan 1, 2019
cryssym.F update to 2019 Jan 1, 2019
csvr_system_types.F update to 2019 Jan 1, 2019
csvr_system_utils.F update to 2019 Jan 1, 2019
ct_methods.F
ct_types.F update to 2019 Jan 1, 2019
d3_poly.F update to 2019 Jan 1, 2019
debug_os_integrals.F update to 2019 Jan 1, 2019
dft_plus_u.F
distribution_2d_types.F replace "mepos == source" by already present "ionode" Jul 18, 2019
distribution_methods.F Fixed several typos in code comments (#315) Apr 25, 2019
dkh_main.F update to 2019 Jan 1, 2019
dm_ls_chebyshev.F replace "mepos == source" by already present "ionode" Jul 18, 2019
dm_ls_scf.F replace "mepos == source" by already present "ionode" Jul 18, 2019
dm_ls_scf_create.F replace "mepos == source" by already present "ionode" Jul 18, 2019
dm_ls_scf_curvy.F replace "mepos == source" by already present "ionode" Jul 18, 2019
dm_ls_scf_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
dm_ls_scf_qs.F replace "mepos == source" by already present "ionode" Jul 18, 2019
dm_ls_scf_types.F
domain_submatrix_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
domain_submatrix_types.F update to 2019 Jan 1, 2019
efield_tb_methods.F Linres: refactoring, xTB kernel, local dipole, regtests (#440) Jun 26, 2019
efield_utils.F update to 2019 Jan 1, 2019
eip_environment.F update to 2019 Jan 1, 2019
eip_environment_types.F update to 2019 Jan 1, 2019
eip_silicon.F update to 2019 Jan 1, 2019
embed_environment.F update to 2019 Jan 1, 2019
embed_main.F replace "mepos == source" by already present "ionode" Jul 18, 2019
embed_types.F debug pull request Jun 12, 2019
environment.F replace "mepos == source" by already present "ionode" Jul 18, 2019
et_coupling.F update to 2019 Jan 1, 2019
et_coupling_proj.F ET coupling projection scheme: modified output (#449) Jun 28, 2019
et_coupling_types.F update to 2019 Jan 1, 2019
ewald_environment_types.F TB Ewald: ensure FFT sizes for grid, ajust regtest values (#342) May 7, 2019
ewald_methods_tb.F Linres: refactoring, xTB kernel, local dipole, regtests (#440) Jun 26, 2019
ewald_pw_methods.F Refactor EWALD input for TB Methods, new defaults Mar 19, 2019
ewald_pw_types.F Refactor EWALD input for TB Methods, new defaults Mar 19, 2019
ewald_spline_util.F update to 2019 Jan 1, 2019
ewalds.F
ewalds_multipole.F Use Fortran intrinsics erf and erfc Feb 7, 2019
ewalds_multipole_sr.fypp
exclusion_types.F
extended_system_types.F
external_potential_methods.F update to 2019 Jan 1, 2019
f77_interface.F replace "mepos == source" by already present "ionode" Jul 18, 2019
farming_methods.F update to 2019 Jan 1, 2019
farming_types.F update to 2019 Jan 1, 2019
fermi_utils.F update to 2019 Jan 1, 2019
fist_efield_methods.F update to 2019 Jan 1, 2019
fist_efield_types.F update to 2019 Jan 1, 2019
fist_energy_types.F update to 2019 Jan 1, 2019
fist_environment.F update to 2019 Jan 1, 2019
fist_environment_types.F Fixed several typos in code comments (#315) Apr 25, 2019
fist_force.F update to 2019 Jan 1, 2019
fist_intra_force.F update to 2019 Jan 1, 2019
fist_main.F update to 2019 Jan 1, 2019
fist_neighbor_list_control.F update to 2019 Jan 1, 2019
fist_neighbor_list_types.F update to 2019 Jan 1, 2019
fist_neighbor_lists.F update to 2019 Jan 1, 2019
fist_nonbond_env_types.F update to 2019 Jan 1, 2019
fist_nonbond_force.F Fixed a number of typos (source code comments). (#302) Apr 15, 2019
fist_pol_scf.F update to 2019 Jan 1, 2019
force_env_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
force_env_types.F update to 2019 Jan 1, 2019
force_env_utils.F update to 2019 Jan 1, 2019
force_field_types.F update to 2019 Jan 1, 2019
force_fields.F update to 2019 Jan 1, 2019
force_fields_all.F
force_fields_ext.F Fixed a number of typos (source code comments). (#302) Apr 15, 2019
force_fields_input.F Fixed a number of typos (source code comments). (#302) Apr 15, 2019
force_fields_util.F update to 2019 Jan 1, 2019
fp_methods.F update to 2019 Jan 1, 2019
fp_types.F update to 2019 Jan 1, 2019
free_energy_types.F update to 2019 Jan 1, 2019
gauss_colloc.F
gaussian_gridlevels.F update to 2019 Jan 1, 2019
generic_os_integrals.F update to 2019 Jan 1, 2019
gle_system_types.F update to 2019 Jan 1, 2019
global_types.F
graphcon.F update to 2019 Jan 1, 2019
group_dist_types.F Remove outdated comment May 21, 2019
hartree_local_methods.F update to 2019 Jan 1, 2019
hartree_local_types.F
header.F
hfx_admm_utils.F MP2: Use same input constants for RI metric like for potentials Jul 5, 2019
hfx_communication.F update to 2019 Jan 1, 2019
hfx_compression_methods.F update to 2019 Jan 1, 2019
hfx_derivatives.F MP2: Use same input constants for RI metric like for potentials Jul 5, 2019
hfx_energy_potential.F convert clear io-related IFs from "mepos == 0" to "ionode" Jul 18, 2019
hfx_get_pmax_val.f90 Activate pretty for .f90 files Mar 20, 2018
hfx_helpers.F update to 2019 Jan 1, 2019
hfx_libint_interface.F
hfx_libint_wrapper.F update libint -> libint2 (#300) Jun 17, 2019
hfx_load_balance_methods.F convert clear io-related IFs from "mepos == 0" to "ionode" Jul 18, 2019
hfx_pair_list_methods.F MP2: Use same input constants for RI metric like for potentials Jul 5, 2019
hfx_screening_methods.F update libint -> libint2 (#300) Jun 17, 2019
hfx_types.F MP2: Use same input constants for RI metric like for potentials Jul 5, 2019
hirshfeld_methods.F update to 2019 Jan 1, 2019
hirshfeld_types.F
input_constants.F MP2: Remove mp2_method_laplace Jul 5, 2019
input_cp2k_almo.F Add location to printkeys Jun 3, 2019
input_cp2k_atom.F Add location to printkeys Jun 3, 2019
input_cp2k_atprop.F Add location to sections Jun 3, 2019
input_cp2k_binary_restarts.F update to 2019 Jan 1, 2019
input_cp2k_check.F update to 2019 Jan 1, 2019
input_cp2k_colvar.F Input description change (Jinggang Lan) Jun 21, 2019
input_cp2k_constraints.F Add location to printkeys Jun 3, 2019
input_cp2k_dft.F Input description change Jun 21, 2019
input_cp2k_distribution.F Add location to sections Jun 3, 2019
input_cp2k_eip.F Add location to printkeys Jun 3, 2019
input_cp2k_embed.F Add location to printkeys Jun 3, 2019
input_cp2k_field.F Add location to sections Jun 3, 2019
input_cp2k_force_eval.F Add location to printkeys Jun 3, 2019
input_cp2k_free_energy.F
input_cp2k_global.F Enable ELPA by default if compiled into CP2K (#322) Jun 20, 2019
input_cp2k_hfx.F MP2: Use same input constants for RI metric like for potentials Jul 5, 2019
input_cp2k_kpoints.F Add location to sections Jun 3, 2019
input_cp2k_ls.F Add location to printkeys Jun 3, 2019
input_cp2k_mixed.F Add location to printkeys Jun 3, 2019
input_cp2k_mm.F Add location to printkeys Jun 3, 2019
input_cp2k_motion_print.F Add location to printkeys Jun 3, 2019
input_cp2k_mp2.F Remove keyword IM_TIME%GW Jul 5, 2019
input_cp2k_neb.F Add location to printkeys Jun 3, 2019
input_cp2k_negf.F
input_cp2k_poisson.F Add location to printkeys Jun 3, 2019
input_cp2k_properties_dft.F ET coupling projection scheme: modified output (#449) Jun 28, 2019
input_cp2k_pwdft.F SIRIUS: Input description change (Mathieu Taillefumier) Jun 21, 2019
input_cp2k_qmmm.F Add location to printkeys Jun 3, 2019
input_cp2k_read.F update to 2019 Jan 1, 2019
input_cp2k_resp.F Add location to printkeys Jun 3, 2019
input_cp2k_restarts_util.F update to 2019 Jan 1, 2019
input_cp2k_rsgrid.F Add location to sections Jun 3, 2019
input_cp2k_subsys.F Input description change Jun 21, 2019
input_cp2k_tb.F CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) Jun 14, 2019
input_cp2k_thermostats.F Input description change (Jinggang Lan) Jun 21, 2019
input_cp2k_transport.F Add location to printkeys Jun 3, 2019
input_cp2k_xc.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
input_optimize_basis.F Add location to sections Jun 3, 2019
input_optimize_input.F Add location to printkeys Jun 3, 2019
input_restart_force_eval.F
input_restart_rng.F update to 2019 Jan 1, 2019
integration_grid_types.F
ipi_driver.F replace "mepos == source" by already present "ionode" Jul 18, 2019
iterate_matrix.F replace "mepos == source" by already present "ionode" Jul 18, 2019
kg_correction.F pretty Jul 12, 2019
kg_energy_corrections.F replace "mepos == source" by already present "ionode" Jul 18, 2019
kg_environment.F update to 2019 Jan 1, 2019
kg_environment_types.F update to 2019 Jan 1, 2019
kg_tnadd_mat.F
kg_vertex_coloring_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
kpoint_coulomb_2c.F kpoints for GW, kpoints from Gamma-only DFT for RPA/GW, refactoring (#… May 2, 2019
kpoint_io.F update to 2019 Jan 1, 2019
kpoint_methods.F Fixed a number of typos (source code comments). (#302) Apr 15, 2019
kpoint_transitional.F update to 2019 Jan 1, 2019
kpoint_types.F update to 2019 Jan 1, 2019
library_tests.F replace "mepos == source" by already present "ionode" Jul 18, 2019
linesearch.F Add location to printkeys Jun 3, 2019
localization_tb.F xTB: initialize pointer to localization env, initialize broyden matri… Mar 19, 2019
lri_compression.F
lri_environment_init.F update to 2019 Jan 1, 2019
lri_environment_methods.F pretty Jul 12, 2019
lri_environment_types.F update to 2019 Jan 1, 2019
lri_forces.F update to 2019 Jan 1, 2019
lri_integrals.F update to 2019 Jan 1, 2019
lri_ks_methods.F
lri_optimize_ri_basis.F Fixed several typos in code comments (#315) Apr 25, 2019
lri_optimize_ri_basis_types.F Fixed several typos in code comments (#315) Apr 25, 2019
ls_matrix_exp.F update to 2019 Jan 1, 2019
manybody_eam.F
manybody_potential.F update to 2019 Jan 1, 2019
manybody_quip.F
manybody_siepmann.F
manybody_tersoff.F update to 2019 Jan 1, 2019
mao_basis.F update to 2019 Jan 1, 2019
mao_methods.F pretty Jul 12, 2019
mao_optimizer.F update to 2019 Jan 1, 2019
mao_types.F update to 2019 Jan 1, 2019
mao_wfn_analysis.F pretty Jul 12, 2019
matrix_exp.F update to 2019 Jan 1, 2019
mdctrl_types.F update to 2019 Jan 1, 2019
metadynamics.F update to 2019 Jan 1, 2019
metadynamics_types.F update to 2019 Jan 1, 2019
metadynamics_utils.F replace "mepos == source" by already present "ionode" Jul 18, 2019
minbas_methods.F
minbas_wfn_analysis.F pretty Jul 12, 2019
mixed_cdft_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
mixed_cdft_types.F update to 2019 Jan 1, 2019
mixed_cdft_utils.F replace "mepos == source" by already present "ionode" Jul 18, 2019
mixed_energy_types.F update to 2019 Jan 1, 2019
mixed_environment.F update to 2019 Jan 1, 2019
mixed_environment_types.F Fixed several typos in code comments (#315) Apr 25, 2019
mixed_environment_utils.F update to 2019 Jan 1, 2019
mixed_main.F replace "mepos == source" by already present "ionode" Jul 18, 2019
mm_collocate_potential.F update to 2019 Jan 1, 2019
mm_mapping_library.F update to 2019 Jan 1, 2019
mod.header update to 2019 Jan 1, 2019
mode_selective.F replace "mepos == source" by already present "ionode" Jul 18, 2019
mol_force.F update to 2019 Jan 1, 2019
molden_utils.F
molecular_states.F update to 2019 Jan 1, 2019
molsym.F update to 2019 Jan 1, 2019
moments_utils.F update to 2019 Jan 1, 2019
motion_utils.F update to 2019 Jan 1, 2019
mp2.F Remove keyword IM_TIME%GW Jul 5, 2019
mp2_cphf.F
mp2_direct_method.F MP2: Use same input constants for RI metric like for potentials Jul 5, 2019
mp2_eri.F
mp2_gpw.F replace "mepos == source" by already present "ionode" Jul 18, 2019
mp2_integrals.F qs_3c_tensors: moving types to a separate module (#485) Jul 19, 2019
mp2_laplace.F RPA: Refactor and split rpa_ri_gpw Jul 5, 2019
mp2_optimize_ri_basis.F
mp2_ri_gpw.F MP2: Rename modules Jul 5, 2019
mp2_ri_grad.F MP2: Rename modules Jul 5, 2019
mp2_ri_grad_util.F Debug array2fm May 21, 2019
mp2_ri_libint.F convert clear io-related IFs from "mepos == 0" to "ionode" Jul 18, 2019
mp2_setup.F Remove keyword IM_TIME%GW Jul 5, 2019
mp2_types.F Remove keyword IM_TIME%GW Jul 5, 2019
mp2_weights.F RPA: Split rpa_im_time.F Jul 5, 2019
mscfg_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
mscfg_types.F
mulliken.F Mulliken charges refactoring for xTB shell charges Mar 19, 2019
negf_alloc_types.F Set up a NEGF calculation using a single force environment Jul 14, 2019
negf_atom_map.F update to 2019 Jan 1, 2019
negf_control_types.F Set up a NEGF calculation using a single force environment Jul 14, 2019
negf_env_types.F NEGF: Fix false alert in GCC<=6 Jul 18, 2019
negf_green_cache.F update to 2019 Jan 1, 2019
negf_green_methods.F update to 2019 Jan 1, 2019
negf_integr_cc.F update to 2019 Jan 1, 2019
negf_integr_simpson.F update to 2019 Jan 1, 2019
negf_integr_utils.F update to 2019 Jan 1, 2019
negf_integr_utils.fypp update to 2019 Jan 1, 2019
negf_matrix_utils.F update to 2019 Jan 1, 2019
negf_methods.F Set up a NEGF calculation using a single force environment Jul 14, 2019
negf_subgroup_types.F update to 2019 Jan 1, 2019
negf_vectors.F update to 2019 Jan 1, 2019
optbas_fenv_manipulation.F
optbas_opt_utils.F
optimize_basis.F
optimize_basis_types.F update to 2019 Jan 1, 2019
optimize_basis_utils.F update to 2019 Jan 1, 2019
optimize_dmfet_potential.F new converegence checks in dfet Feb 14, 2019
optimize_embedding_potential.F debug pull request Jun 12, 2019
optimize_input.F update to 2019 Jan 1, 2019
outer_scf_control_types.F Fixed a number of typos (source code comments). (#302) Apr 15, 2019
pair_potential.F update to 2019 Jan 1, 2019
pair_potential_coulomb.F
pair_potential_types.F update to 2019 Jan 1, 2019
pair_potential_util.F
pao_input.F Add location to printkeys Jun 3, 2019
pao_io.F replace "mepos == source" by already present "ionode" Jul 18, 2019
pao_linpot_full.F update to 2019 Jan 1, 2019
pao_linpot_rotinv.F update to 2019 Jan 1, 2019
pao_main.F update to 2019 Jan 1, 2019
pao_methods.F pretty Jul 12, 2019
pao_ml.F replace "mepos == source" by already present "ionode" Jul 18, 2019
pao_ml_descriptor.F update to 2019 Jan 1, 2019
pao_ml_gaussprocess.F update to 2019 Jan 1, 2019
pao_ml_neuralnet.F update to 2019 Jan 1, 2019
pao_optimizer.F pretty Jul 12, 2019
pao_param.F update to 2019 Jan 1, 2019
pao_param_exp.F
pao_param_fock.F update to 2019 Jan 1, 2019
pao_param_gth.F Add general p-th order root-method from Richters et al. for matrix sq… Apr 30, 2019
pao_param_linpot.F Fixed several typos in code comments (#315) Apr 25, 2019
pao_potentials.F Fixed several typos in code comments (#315) Apr 25, 2019
pao_types.F update to 2019 Jan 1, 2019
particle_methods.F update to 2019 Jan 1, 2019
paw_proj_set_types.F
pexsi_interface.F update to 2019 Jan 1, 2019
pexsi_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
pexsi_types.F replace "mepos == source" by already present "ionode" Jul 18, 2019
pilaenv_hack.F update to 2019 Jan 1, 2019
pme.F update to 2019 Jan 1, 2019
pme_tools.F update to 2019 Jan 1, 2019
population_analyses.F update to 2019 Jan 1, 2019
preconditioner.F Initial code for the xTB method (not yet working) Mar 19, 2019
preconditioner_apply.F update to 2019 Jan 1, 2019
preconditioner_makes.F update to 2019 Jan 1, 2019
preconditioner_solvers.F update to 2019 Jan 1, 2019
preconditioner_types.F
prep.f90 Activate pretty for .f90 files Mar 20, 2018
pw_env_methods.F Refactoring qs_scf_post, add TB properties Mar 19, 2019
pw_env_types.F update to 2019 Jan 1, 2019
pw_poisson_read_input.F Refactor EWALD input for TB Methods, new defaults Mar 19, 2019
pwdft_environment.F
pwdft_environment_types.F drop unused kgrid/kshift from pwdft_env type Apr 30, 2019
qmmm_create.F update to 2019 Jan 1, 2019
qmmm_elpot.F Use Fortran intrinsics erf and erfc Feb 7, 2019
qmmm_ff_fist.F update to 2019 Jan 1, 2019
qmmm_force.F update to 2019 Jan 1, 2019
qmmm_gaussian_data.F update to 2019 Jan 1, 2019
qmmm_gaussian_init.F update to 2019 Jan 1, 2019
qmmm_gaussian_input.F update to 2019 Jan 1, 2019
qmmm_gaussian_types.F update to 2019 Jan 1, 2019
qmmm_gpw_energy.F xTB QMMM first steps Mar 19, 2019
qmmm_gpw_forces.F xTB QM/MM debugged Mar 19, 2019
qmmm_image_charge.F update to 2019 Jan 1, 2019
qmmm_init.F
qmmm_links_methods.F update to 2019 Jan 1, 2019
qmmm_per_elpot.F update to 2019 Jan 1, 2019
qmmm_pw_grid.F update to 2019 Jan 1, 2019
qmmm_se_energy.F update to 2019 Jan 1, 2019
qmmm_se_forces.F update to 2019 Jan 1, 2019
qmmm_tb_coulomb.F
qmmm_tb_methods.F CP2K code conventions Mar 19, 2019
qmmm_topology_util.F update to 2019 Jan 1, 2019
qmmm_types.F update to 2019 Jan 1, 2019
qmmm_types_low.F update to 2019 Jan 1, 2019
qmmm_util.F update to 2019 Jan 1, 2019
qmmmx_create.F update to 2019 Jan 1, 2019
qmmmx_force.F update to 2019 Jan 1, 2019
qmmmx_types.F update to 2019 Jan 1, 2019
qmmmx_update.F update to 2019 Jan 1, 2019
qmmmx_util.F update to 2019 Jan 1, 2019
qs_3c_tensors.F
qs_3c_tensors_types.F qs_3c_tensors: moving types to a separate module (#485) Jul 19, 2019
qs_active_space_methods.F pretty Jul 12, 2019
qs_active_space_types.F porting dbcsr to cp2k Jul 12, 2019
qs_band_structure.F update to 2019 Jan 1, 2019
qs_basis_gradient.F Gspace mixing refactoring Mar 19, 2019
qs_block_davidson_types.F update to 2019 Jan 1, 2019
qs_cdft_methods.F
qs_cdft_opt_types.F update to 2019 Jan 1, 2019
qs_cdft_scf_utils.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_cdft_types.F update to 2019 Jan 1, 2019
qs_cdft_utils.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_charge_mixing.F
qs_charges_types.F update to 2019 Jan 1, 2019
qs_collocate_density.F update to 2019 Jan 1, 2019
qs_commutators.F update to 2019 Jan 1, 2019
qs_condnum.F update to 2019 Jan 1, 2019
qs_core_energies.F pretty Jul 12, 2019
qs_core_hamiltonian.F update to 2019 Jan 1, 2019
qs_density_mixing_types.F Add location to sections Jun 3, 2019
qs_dftb3_methods.F Bug fixes for TB Stress Tensor (DFTB and xTB), two new regtests, (#392) May 29, 2019
qs_dftb_coulomb.F Bug fixes for TB Stress Tensor (DFTB and xTB), two new regtests, (#392) May 29, 2019
qs_dftb_dispersion.F update to 2019 Jan 1, 2019
qs_dftb_matrices.F pretty Jul 12, 2019
qs_dftb_parameters.F update to 2019 Jan 1, 2019
qs_dftb_types.F update to 2019 Jan 1, 2019
qs_dftb_utils.F TB bug fix for gamma point stress tensor with small unit cells Apr 8, 2019
qs_diis.F
qs_diis_types.F update to 2019 Jan 1, 2019
qs_dispersion_nonloc.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_dispersion_pairpot.F
qs_dispersion_types.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_dispersion_utils.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_efield_berry.F update to 2019 Jan 1, 2019
qs_efield_local.F pretty Jul 12, 2019
qs_elec_field.F
qs_electric_field_gradient.F update to 2019 Jan 1, 2019
qs_elf_methods.F Refactoring qs_scf_post, add TB properties Mar 19, 2019
qs_energy.F update to 2019 Jan 1, 2019
qs_energy_init.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_energy_matrix_w.F update to 2019 Jan 1, 2019
qs_energy_types.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_energy_utils.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_energy_window.F Refactoring qs_scf_post, add TB properties Mar 19, 2019
qs_environment.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_environment_methods.F
qs_environment_types.F
qs_epr_hyp.F update to 2019 Jan 1, 2019
qs_external_density.F update to 2019 Jan 1, 2019
qs_external_potential.F update to 2019 Jan 1, 2019
qs_fb_atomic_halo_types.F update to 2019 Jan 1, 2019
qs_fb_atomic_matrix_methods.F update to 2019 Jan 1, 2019
qs_fb_buffer_types.F
qs_fb_com_tasks_types.F update to 2019 Jan 1, 2019
qs_fb_distribution_methods.F update to 2019 Jan 1, 2019
qs_fb_env_methods.F update to 2019 Jan 1, 2019
qs_fb_env_types.F update to 2019 Jan 1, 2019
qs_fb_filter_matrix_methods.F update to 2019 Jan 1, 2019
qs_fb_hash_table_types.F update to 2019 Jan 1, 2019
qs_fb_input.F Add location to sections Jun 3, 2019
qs_fb_matrix_data_types.F
qs_fb_trial_fns_types.F update to 2019 Jan 1, 2019
qs_fermi_contact.F update to 2019 Jan 1, 2019
qs_force.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_force_types.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_gamma2kp.F update to 2019 Jan 1, 2019
qs_gapw_densities.F update to 2019 Jan 1, 2019
qs_gcp_method.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_gcp_types.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_gcp_utils.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_grid_atom.F update to 2019 Jan 1, 2019
qs_gspace_mixing.F Gspace mixing refactoring Mar 19, 2019
qs_harmonics_atom.F update to 2019 Jan 1, 2019
qs_hash_table_functions.F update to 2019 Jan 1, 2019
qs_initial_guess.F pretty Jul 12, 2019
qs_integral_utils.F update to 2019 Jan 1, 2019
qs_integrate_potential.F update to 2019 Jan 1, 2019
qs_integrate_potential_low.F update to 2019 Jan 1, 2019
qs_integrate_potential_product.F update to 2019 Jan 1, 2019
qs_integrate_potential_single.F update to 2019 Jan 1, 2019
qs_interactions.F update to 2019 Jan 1, 2019
qs_kind_types.F
qs_kinetic.F
qs_kpp1_env_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_kpp1_env_types.F
qs_ks_apply_restraints.F update to 2019 Jan 1, 2019
qs_ks_atom.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_ks_methods.F Linres: refactoring, xTB kernel, local dipole, regtests (#440) Jun 26, 2019
qs_ks_qmmm_methods.F update to 2019 Jan 1, 2019
qs_ks_qmmm_types.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_ks_types.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_ks_utils.F pretty Jul 12, 2019
qs_linres_atom_current.F
qs_linres_current.F
qs_linres_current_utils.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_linres_epr_nablavks.F
qs_linres_epr_ownutils.F
qs_linres_epr_utils.F update to 2019 Jan 1, 2019
qs_linres_issc_utils.F
qs_linres_methods.F Add LRI to linres kernel (#452) Jul 2, 2019
qs_linres_module.F Linres: refactoring, xTB kernel, local dipole, regtests (#440) Jun 26, 2019
qs_linres_nmr_epr_common_utils.F
qs_linres_nmr_shift.F update to 2019 Jan 1, 2019
qs_linres_nmr_utils.F update to 2019 Jan 1, 2019
qs_linres_op.F pretty Jul 12, 2019
qs_linres_polar_utils.F Linres: refactoring, xTB kernel, local dipole, regtests (#440) Jun 26, 2019
qs_linres_types.F Linres: refactoring, xTB kernel, local dipole, regtests (#440) Jun 26, 2019
qs_loc_dipole.F WFN localization for xTB Mar 19, 2019
qs_loc_methods.F make pretty Jun 17, 2019
qs_loc_molecules.F update to 2019 Jan 1, 2019
qs_loc_states.F WFN localization for xTB Mar 19, 2019
qs_loc_types.F scdm localisation Jun 17, 2019
qs_loc_utils.F make pretty Jun 17, 2019
qs_local_rho_types.F Use Fortran intrinsics erf and erfc Feb 7, 2019
qs_localization_methods.F call cp_gemm instead of cp_fm_gemm Jun 17, 2019
qs_matrix_pools.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_mixing_utils.F xTB: initialize pointer to localization env, initialize broyden matri… Mar 19, 2019
qs_mo_io.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_mo_methods.F update to 2019 Jan 1, 2019
qs_mo_occupation.F update to 2019 Jan 1, 2019
qs_mo_types.F update to 2019 Jan 1, 2019
qs_modify_pab_block.F update to 2019 Jan 1, 2019
qs_mom_methods.F update to 2019 Jan 1, 2019
qs_mom_types.F Add location to sections Jun 3, 2019
qs_moments.F pretty Jul 12, 2019
qs_neighbor_list_types.F qs_3c_tensors module (#463) Jul 12, 2019
qs_neighbor_lists.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_nl_hash_table_types.F update to 2019 Jan 1, 2019
qs_o3c_methods.F update to 2019 Jan 1, 2019
qs_o3c_types.F
qs_oce_methods.F
qs_oce_types.F update to 2019 Jan 1, 2019
qs_operators_ao.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_ot.F
qs_ot_eigensolver.F pretty Jul 12, 2019
qs_ot_minimizer.F pretty Jul 12, 2019
qs_ot_scf.F
qs_ot_types.F OT IRAC Output refactoring (#366) May 17, 2019
qs_outer_scf.F update to 2019 Jan 1, 2019
qs_overlap.F update to 2019 Jan 1, 2019
qs_p_env_methods.F Linres: refactoring, xTB kernel, local dipole, regtests (#440) Jun 26, 2019
qs_p_env_types.F update to 2019 Jan 1, 2019
qs_pdos.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_period_efield_types.F update to 2019 Jan 1, 2019
qs_resp.F debug embed Jun 17, 2019
qs_rho0_ggrid.F
qs_rho0_methods.F
qs_rho0_types.F Use Fortran intrinsics erf and erfc Feb 7, 2019
qs_rho_atom_methods.F Use Fortran intrinsics erf and erfc Feb 7, 2019
qs_rho_atom_types.F update to 2019 Jan 1, 2019
qs_rho_methods.F Initial code for the xTB method (not yet working) Mar 19, 2019
qs_rho_types.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_sccs.F update to 2019 Jan 1, 2019
qs_scf.F
qs_scf_block_davidson.F update to 2019 Jan 1, 2019
qs_scf_diagonalization.F Remove more unused arguments Mar 19, 2019
qs_scf_initialization.F Remove more unused arguments Mar 19, 2019
qs_scf_lanczos.F
qs_scf_loop_utils.F OT IRAC Output refactoring (#366) May 17, 2019
qs_scf_methods.F update to 2019 Jan 1, 2019
qs_scf_output.F gCP potentials and Short range bond correction for vdW D3 method (ge… Jun 17, 2019
qs_scf_post_gpw.F pretty Jul 12, 2019
qs_scf_post_scf.F WFN localization for xTB Mar 19, 2019
qs_scf_post_se.F Fixed a number of typos (source code comments). (#302) Apr 15, 2019
qs_scf_post_tb.F xTB print Hartree potential and Efield (#426) Jun 20, 2019
qs_scf_types.F update to 2019 Jan 1, 2019
qs_scf_wfn_mix.F update to 2019 Jan 1, 2019
qs_spin_orbit.F update to 2019 Jan 1, 2019
qs_subsys_methods.F Default for SE/TB is now use Element symbol as atom name (#340) May 7, 2019
qs_subsys_types.F update to 2019 Jan 1, 2019
qs_tddfpt2_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
qs_tddfpt2_subgroups.F update to 2019 Jan 1, 2019
qs_tddfpt_eigensolver.F
qs_tddfpt_module.F update to 2019 Jan 1, 2019
qs_tddfpt_types.F update to 2019 Jan 1, 2019
qs_tddfpt_utils.F
qs_update_s_mstruct.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_vxc.F
qs_vxc_atom.F update to 2019 Jan 1, 2019
qs_wannier90.F update to 2019 Jan 1, 2019
qs_wf_history_methods.F Fixed several typos in code comments (#315) Apr 25, 2019
qs_wf_history_types.F update to 2019 Jan 1, 2019
rel_control_types.F update to 2019 Jan 1, 2019
replica_methods.F replace "mepos == source" by already present "ionode" Jul 18, 2019
replica_types.F
restraint.F update to 2019 Jan 1, 2019
ri_environment_methods.F pretty Jul 12, 2019
rmsd.F update to 2019 Jan 1, 2019
rpa_axk.F RPA: Remove ALLOCATABLE where not explicitly necessary Jul 5, 2019
rpa_communication.F RPA: Split rpa_im_time.F Jul 5, 2019
rpa_gw.F pretty Jul 12, 2019
rpa_gw_ic.F pretty Jul 12, 2019
rpa_gw_im_time_util.F RPA: Split rpa_im_time.F Jul 5, 2019
rpa_gw_kpoints.F pretty Jul 12, 2019
rpa_im_time.F RPA: Split rpa_im_time.F Jul 5, 2019
rpa_kpoints.F RPA: Split rpa_im_time.F Jul 5, 2019
rpa_main.F RPA: Split rpa_im_time.F Jul 5, 2019
rpa_util.F RPA: Remove ALLOCATABLE where not explicitly necessary Jul 5, 2019
rs_pw_interface.F update to 2019 Jan 1, 2019
rt_propagation_forces.F update to 2019 Jan 1, 2019
rt_propagation_types.F update to 2019 Jan 1, 2019
rtp_admm_methods.F update to 2019 Jan 1, 2019
s_square_methods.F update to 2019 Jan 1, 2019
sap_kind_types.F TB bug fix for gamma point stress tensor with small unit cells Apr 8, 2019
scf_control_types.F CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) Jun 14, 2019
se_core_core.F update to 2019 Jan 1, 2019
se_core_matrix.F
se_fock_matrix.F pretty Jul 12, 2019
se_fock_matrix_coulomb.F replace "mepos == source" by already present "ionode" Jul 18, 2019
se_fock_matrix_dbg.F pretty Jul 12, 2019
se_fock_matrix_exchange.F
se_fock_matrix_integrals.F update to 2019 Jan 1, 2019
semi_empirical_expns3_methods.F update to 2019 Jan 1, 2019
semi_empirical_expns3_types.F update to 2019 Jan 1, 2019
semi_empirical_int3_utils.F update to 2019 Jan 1, 2019
semi_empirical_int_ana.F
semi_empirical_int_args.h Remove cp_error_type (Vedran Miletic) Sep 20, 2015
semi_empirical_int_arrays.F update to 2019 Jan 1, 2019
semi_empirical_int_debug.F update to 2019 Jan 1, 2019
semi_empirical_int_debug.h update to 2019 Jan 1, 2019
semi_empirical_int_gks.F Use Fortran intrinsics erf and erfc Feb 7, 2019
semi_empirical_int_num.F
semi_empirical_int_utils.F update to 2019 Jan 1, 2019
semi_empirical_integrals.F update to 2019 Jan 1, 2019
semi_empirical_mpole_methods.F update to 2019 Jan 1, 2019
semi_empirical_mpole_types.F update to 2019 Jan 1, 2019
semi_empirical_par_utils.F update to 2019 Jan 1, 2019
semi_empirical_parameters.F update to 2019 Jan 1, 2019
semi_empirical_store_int_types.F update to 2019 Jan 1, 2019
semi_empirical_types.F
semi_empirical_utils.F update to 2019 Jan 1, 2019
shg_integrals_test.F
simpar_types.F
sirius_interface.F sirius_interface: fix wrong usage of section_vals_val_get() Apr 30, 2019
sockets.c i-Pi: Use only IPv4 May 17, 2018
spglib_f08.F
splines_methods.F update to 2019 Jan 1, 2019
splines_types.F update to 2019 Jan 1, 2019
spme.F update to 2019 Jan 1, 2019
statistical_methods.F Use Fortran intrinsics erf and erfc Feb 7, 2019
stm_images.F update to 2019 Jan 1, 2019
subcell_types.F update to 2019 Jan 1, 2019
surface_dipole.F update to 2019 Jan 1, 2019
t_c_g0.F Reformatting with new prettify (make -j pretty). Apr 1, 2016
t_sh_p_s_c.F Reformatting with new prettify (make -j pretty). Apr 1, 2016
taper_types.F
task_list_methods.F porting dbcsr to cp2k Jul 12, 2019
task_list_types.F update to 2019 Jan 1, 2019
topology.F
topology_amber.F update to 2019 Jan 1, 2019
topology_cif.F Read cell information from CIF file Jan 25, 2019
topology_connectivity_util.F update to 2019 Jan 1, 2019
topology_constraint_util.F update to 2019 Jan 1, 2019
topology_coordinate_util.F update to 2019 Jan 1, 2019
topology_cp2k.F
topology_generate_util.F update to 2019 Jan 1, 2019
topology_gromos.F update to 2019 Jan 1, 2019
topology_input.F update to 2019 Jan 1, 2019
topology_multiple_unit_cell.F update to 2019 Jan 1, 2019
topology_pdb.F update to 2019 Jan 1, 2019
topology_psf.F update to 2019 Jan 1, 2019
topology_types.F update to 2019 Jan 1, 2019
topology_util.F update to 2019 Jan 1, 2019
topology_xtl.F update to 2019 Jan 1, 2019
topology_xyz.F update to 2019 Jan 1, 2019
transport.F replace "mepos == source" by already present "ionode" Jul 18, 2019
transport_env_types.F porting dbcsr to cp2k Jul 12, 2019
uff_vdw_radii_table.F update to 2019 Jan 1, 2019
virial_methods.F
wannier90.F update to 2019 Jan 1, 2019
wannier_states.F update to 2019 Jan 1, 2019
wannier_states_types.F update to 2019 Jan 1, 2019
xas_control.F update to 2019 Jan 1, 2019
xas_env_types.F update to 2019 Jan 1, 2019
xas_methods.F finished changin cp2k for dbcsr 2.0 Jul 12, 2019
xas_restart.F
xas_tp_scf.F Gspace mixing refactoring Mar 19, 2019
xc_adiabatic_methods.F MP2: Use same input constants for RI metric like for potentials Jul 5, 2019
xc_adiabatic_utils.F update to 2019 Jan 1, 2019
xc_pot_saop.F update to 2019 Jan 1, 2019
xc_write_output.F
xray_diffraction.F update to 2019 Jan 1, 2019
xtb_coulomb.F
xtb_ehess.F Remove CPASSERT (#474) Jul 15, 2019
xtb_matrices.F pretty Jul 12, 2019
xtb_parameters.F xTB: Change maximum charge limits of C and Si to the highest oxidatio… Jul 3, 2019
xtb_types.F CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) Jun 14, 2019
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