André Nyberg Borrfors 95ccf9c4bd Fix behavior of RTP/EMD restart file (#3637) ... - turn off any instantaneous perturbations which should only be applied once (deltakick) - disable APPLY_WFN_MIX_INIT_RESTART explicitly (doesnt change behavior since the restart file also updates INITIAL_WFN to RT_RESTART, but makes the file more clear). - update WFN_RESTART_FILE_NAME to be the .rtpwfn file generated by the previous RTP run.		2024-08-21 09:13:10 +02:00
..
mc	Fixed some typos in code comments and abort messages	2024-02-29 12:04:05 +01:00
thermostat	update to 2024	2024-01-01 21:47:48 +01:00
averages_types.F	update to 2024	2024-01-01 21:47:48 +01:00
bfgs_optimizer.F	update to 2024	2024-01-01 21:47:48 +01:00
cell_opt.F	update to 2024	2024-01-01 21:47:48 +01:00
cell_opt_types.F	update to 2024	2024-01-01 21:47:48 +01:00
cell_opt_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
cg_optimizer.F	update to 2024	2024-01-01 21:47:48 +01:00
cg_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
cp_lbfgs.F	update to 2024	2024-01-01 21:47:48 +01:00
cp_lbfgs_geo.F	update to 2024	2024-01-01 21:47:48 +01:00
cp_lbfgs_optimizer_gopt.F	update to 2024	2024-01-01 21:47:48 +01:00
dimer_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
dimer_types.F	update to 2024	2024-01-01 21:47:48 +01:00
dimer_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
dumpdcd.F	update to 2024	2024-01-01 21:47:48 +01:00
free_energy_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
geo_opt.F	update to 2024	2024-01-01 21:47:48 +01:00
glbopt_callback.F	update to 2024	2024-01-01 21:47:48 +01:00
gopt_f77_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
gopt_f77_methods.fypp	update to 2024	2024-01-01 21:47:48 +01:00
gopt_f_methods.F	Revise optimization output (#3423)	2024-05-25 05:40:22 +02:00
gopt_f_types.F	update to 2024	2024-01-01 21:47:48 +01:00
gopt_param_types.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_common.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_interactions.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_io.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_nnp.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_sampling.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_types.F	update to 2024	2024-01-01 21:47:48 +01:00
helium_worm.F	update to 2024	2024-01-01 21:47:48 +01:00
input_cp2k_md.F	update to 2024	2024-01-01 21:47:48 +01:00
input_cp2k_restarts.F	update to 2024	2024-01-01 21:47:48 +01:00
input_cp2k_vib.F	update to 2024	2024-01-01 21:47:48 +01:00
integrator.F	Improve element comparison in reftraj	2024-03-28 14:49:12 +01:00
integrator_utils.F	Conventions: Fix uninitialised variables and missing default initializers (#3480)	2024-06-17 10:31:33 +02:00
md_conserved_quantities.F	update to 2024	2024-01-01 21:47:48 +01:00
md_ener_types.F	update to 2024	2024-01-01 21:47:48 +01:00
md_energies.F	update to 2024	2024-01-01 21:47:48 +01:00
md_environment_types.F	update to 2024	2024-01-01 21:47:48 +01:00
md_run.F	update to 2024	2024-01-01 21:47:48 +01:00
md_util.F	update to 2024	2024-01-01 21:47:48 +01:00
md_vel_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
mdctrl_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
neb_io.F	update to 2024	2024-01-01 21:47:48 +01:00
neb_md_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
neb_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
neb_opt_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
neb_types.F	update to 2024	2024-01-01 21:47:48 +01:00
neb_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
PACKAGE	Reintroduce cp_dbcsr_api as wrapper for DBCSR	2024-05-30 09:53:28 +02:00
pint_gle.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_io.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_normalmode.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_piglet.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_pile.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_public.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_qtb.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_staging.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_transformations.F	update to 2024	2024-01-01 21:47:48 +01:00
pint_types.F	update to 2024	2024-01-01 21:47:48 +01:00
reftraj_types.F	update to 2024	2024-01-01 21:47:48 +01:00
reftraj_util.F	update to 2024	2024-01-01 21:47:48 +01:00
rt_propagation.F	Fix behavior of RTP/EMD restart file (#3637)	2024-08-21 09:13:10 +02:00
shell_opt.F	update to 2024	2024-01-01 21:47:48 +01:00
simpar_methods.F	update to 2024	2024-01-01 21:47:48 +01:00
space_groups.F	update to 2024	2024-01-01 21:47:48 +01:00
space_groups_types.F	update to 2024	2024-01-01 21:47:48 +01:00
thermal_region_types.F	update to 2024	2024-01-01 21:47:48 +01:00
thermal_region_utils.F	update to 2024	2024-01-01 21:47:48 +01:00
velocity_verlet_control.F	update to 2024	2024-01-01 21:47:48 +01:00
vibrational_analysis.F	update to 2024	2024-01-01 21:47:48 +01:00
wiener_process.F	update to 2024	2024-01-01 21:47:48 +01:00
xyz2dcd.F	update to 2024	2024-01-01 21:47:48 +01:00