From d7d94d9146ee3cd463edbd2af34a3ab8e4ef3d24 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Mon, 28 Jul 2014 11:08:38 +0000 Subject: [PATCH] Create motion package svn-origin-rev: 14165 --- src/motion/PACKAGE | 4 ++++ src/{ => motion}/al_system_dynamics.F | 2 +- src/{ => motion}/al_system_init.F | 2 +- src/{ => motion}/al_system_mapping.F | 2 +- src/{ => motion}/averages_types.F | 2 +- src/{ => motion}/barostat_types.F | 2 +- src/{ => motion}/barostat_utils.F | 2 +- src/{ => motion}/bfgs_optimizer.F | 2 +- src/{ => motion}/cell_opt.F | 2 +- src/{ => motion}/cell_opt_types.F | 2 +- src/{ => motion}/cell_opt_utils.F | 2 +- src/{ => motion}/cg_optimizer.F | 2 +- src/{ => motion}/cg_utils.F | 2 +- src/{ => motion}/cp_lbfgs.F | 2 +- src/{ => motion}/cp_lbfgs_geo.F | 2 +- src/{ => motion}/cp_lbfgs_optimizer_gopt.F | 2 +- src/{ => motion}/csvr_system_dynamics.F | 2 +- src/{ => motion}/csvr_system_init.F | 2 +- src/{ => motion}/csvr_system_mapping.F | 2 +- src/{ => motion}/dimer_methods.F | 2 +- src/{ => motion}/dimer_types.F | 2 +- src/{ => motion}/dimer_utils.F | 2 +- src/{ => motion}/extended_system_dynamics.F | 2 +- src/{ => motion}/extended_system_init.F | 2 +- src/{ => motion}/extended_system_mapping.F | 2 +- src/{ => motion}/free_energy_methods.F | 2 +- src/{ => motion}/geo_opt.F | 2 +- src/{ => motion}/glbopt_callback.F | 2 +- src/{ => motion}/gle_system_dynamics.F | 2 +- src/{ => motion}/gopt_f77_methods.F | 2 +- src/{ => motion}/gopt_f77_methods.h | 4 +++- src/{ => motion}/gopt_f_methods.F | 2 +- src/{ => motion}/gopt_f_types.F | 2 +- src/{ => motion}/gopt_param_types.F | 2 +- src/{ => motion}/helium_interactions.F | 2 +- src/{ => motion}/helium_methods.F | 2 +- src/{ => motion}/helium_sampling.F | 2 +- src/{ => motion}/input_cp2k_restarts.F | 2 +- src/{ => motion}/input_cp2k_vib.F | 2 +- src/{ => motion}/integrator.F | 2 +- src/{ => motion}/integrator_utils.F | 2 +- src/{ => motion}/mc_control.F | 2 +- src/{ => motion}/mc_coordinates.F | 2 +- src/{ => motion}/mc_ensembles.F | 2 +- src/{ => motion}/mc_environment_types.F | 2 +- src/{ => motion}/mc_ge_moves.F | 2 +- src/{ => motion}/mc_misc.F | 2 +- src/{ => motion}/mc_move_control.F | 2 +- src/{ => motion}/mc_moves.F | 2 +- src/{ => motion}/mc_run.F | 2 +- src/{ => motion}/mc_types.F | 2 +- src/{ => motion}/md_conserved_quantities.F | 2 +- src/{ => motion}/md_ener_types.F | 2 +- src/{ => motion}/md_energies.F | 2 +- src/{ => motion}/md_environment_types.F | 2 +- src/{ => motion}/md_run.F | 2 +- src/{ => motion}/md_util.F | 2 +- src/{ => motion}/md_vel_utils.F | 2 +- src/{ => motion}/mdctrl_methods.F | 2 +- src/{ => motion}/neb_io.F | 2 +- src/{ => motion}/neb_md_utils.F | 2 +- src/{ => motion}/neb_methods.F | 2 +- src/{ => motion}/neb_opt_utils.F | 2 +- src/{ => motion}/neb_types.F | 2 +- src/{ => motion}/neb_utils.F | 2 +- src/{ => motion}/pint_gle.F | 2 +- src/{ => motion}/pint_io.F | 2 +- src/{ => motion}/pint_methods.F | 2 +- src/{ => motion}/pint_normalmode.F | 2 +- src/{ => motion}/pint_public.F | 2 +- src/{ => motion}/pint_staging.F | 2 +- src/{ => motion}/pint_transformations.F | 2 +- src/{ => motion}/pint_types.F | 2 +- src/{ => motion}/reftraj_types.F | 2 +- src/{ => motion}/reftraj_util.F | 2 +- src/{ => motion}/rt_propagation.F | 2 +- src/{ => motion}/shell_opt.F | 2 +- src/{ => motion}/simpar_methods.F | 2 +- src/{ => motion}/tamc_run.F | 2 +- src/{ => motion}/thermal_region_types.F | 2 +- src/{ => motion}/thermal_region_utils.F | 2 +- src/{ => motion}/thermostat_methods.F | 2 +- src/{ => motion}/thermostat_types.F | 2 +- src/{ => motion}/thermostat_utils.F | 2 +- src/{ => motion}/velocity_verlet_control.F | 2 +- src/{ => motion}/vibrational_analysis.F | 2 +- src/{ => motion}/wiener_process.F | 2 +- src/start/PACKAGE | 2 +- src/swarm/PACKAGE | 2 +- 89 files changed, 94 insertions(+), 88 deletions(-) create mode 100644 src/motion/PACKAGE rename src/{ => motion}/al_system_dynamics.F (99%) rename src/{ => motion}/al_system_init.F (99%) rename src/{ => motion}/al_system_mapping.F (99%) rename src/{ => motion}/averages_types.F (99%) rename src/{ => motion}/barostat_types.F (99%) rename src/{ => motion}/barostat_utils.F (99%) rename src/{ => motion}/bfgs_optimizer.F (99%) rename src/{ => motion}/cell_opt.F (99%) rename src/{ => motion}/cell_opt_types.F (99%) rename src/{ => motion}/cell_opt_utils.F (99%) rename src/{ => motion}/cg_optimizer.F (99%) rename src/{ => motion}/cg_utils.F (99%) rename src/{ => motion}/cp_lbfgs.F (99%) rename src/{ => motion}/cp_lbfgs_geo.F (99%) rename src/{ => motion}/cp_lbfgs_optimizer_gopt.F (99%) rename src/{ => motion}/csvr_system_dynamics.F (99%) rename src/{ => motion}/csvr_system_init.F (99%) rename src/{ => motion}/csvr_system_mapping.F (99%) rename src/{ => motion}/dimer_methods.F (99%) rename src/{ => motion}/dimer_types.F (99%) rename src/{ => motion}/dimer_utils.F (99%) rename src/{ => motion}/extended_system_dynamics.F (99%) rename src/{ => motion}/extended_system_init.F (99%) rename src/{ => motion}/extended_system_mapping.F (99%) rename src/{ => motion}/free_energy_methods.F (99%) rename src/{ => motion}/geo_opt.F (99%) rename src/{ => motion}/glbopt_callback.F (99%) rename src/{ => motion}/gle_system_dynamics.F (99%) rename src/{ => motion}/gopt_f77_methods.F (99%) rename src/{ => motion}/gopt_f77_methods.h (97%) rename src/{ => motion}/gopt_f_methods.F (99%) rename src/{ => motion}/gopt_f_types.F (99%) rename src/{ => motion}/gopt_param_types.F (99%) rename src/{ => motion}/helium_interactions.F (99%) rename src/{ => motion}/helium_methods.F (99%) rename src/{ => motion}/helium_sampling.F (99%) rename src/{ => motion}/input_cp2k_restarts.F (99%) rename src/{ => motion}/input_cp2k_vib.F (99%) rename src/{ => motion}/integrator.F (99%) rename src/{ => motion}/integrator_utils.F (99%) rename src/{ => motion}/mc_control.F (99%) rename src/{ => motion}/mc_coordinates.F (99%) rename src/{ => motion}/mc_ensembles.F (99%) rename src/{ => motion}/mc_environment_types.F (99%) rename src/{ => motion}/mc_ge_moves.F (99%) rename src/{ => motion}/mc_misc.F (99%) rename src/{ => motion}/mc_move_control.F (99%) rename src/{ => motion}/mc_moves.F (99%) rename src/{ => motion}/mc_run.F (99%) rename src/{ => motion}/mc_types.F (99%) rename src/{ => motion}/md_conserved_quantities.F (99%) rename src/{ => motion}/md_ener_types.F (99%) rename src/{ => motion}/md_energies.F (99%) rename src/{ => motion}/md_environment_types.F (99%) rename src/{ => motion}/md_run.F (99%) rename src/{ => motion}/md_util.F (98%) rename src/{ => motion}/md_vel_utils.F (99%) rename src/{ => motion}/mdctrl_methods.F (98%) rename src/{ => motion}/neb_io.F (99%) rename src/{ => motion}/neb_md_utils.F (99%) rename src/{ => motion}/neb_methods.F (99%) rename src/{ => motion}/neb_opt_utils.F (99%) rename src/{ => motion}/neb_types.F (99%) rename src/{ => motion}/neb_utils.F (99%) rename src/{ => motion}/pint_gle.F (99%) rename src/{ => motion}/pint_io.F (99%) rename src/{ => motion}/pint_methods.F (99%) rename src/{ => motion}/pint_normalmode.F (99%) rename src/{ => motion}/pint_public.F (99%) rename src/{ => motion}/pint_staging.F (99%) rename src/{ => motion}/pint_transformations.F (99%) rename src/{ => motion}/pint_types.F (99%) rename src/{ => motion}/reftraj_types.F (99%) rename src/{ => motion}/reftraj_util.F (99%) rename src/{ => motion}/rt_propagation.F (99%) rename src/{ => motion}/shell_opt.F (99%) rename src/{ => motion}/simpar_methods.F (99%) rename src/{ => motion}/tamc_run.F (99%) rename src/{ => motion}/thermal_region_types.F (99%) rename src/{ => motion}/thermal_region_utils.F (99%) rename src/{ => motion}/thermostat_methods.F (99%) rename src/{ => motion}/thermostat_types.F (99%) rename src/{ => motion}/thermostat_utils.F (99%) rename src/{ => motion}/velocity_verlet_control.F (99%) rename src/{ => motion}/vibrational_analysis.F (99%) rename src/{ => motion}/wiener_process.F (99%) diff --git a/src/motion/PACKAGE b/src/motion/PACKAGE new file mode 100644 index 0000000000..7f5bf54097 --- /dev/null +++ b/src/motion/PACKAGE @@ -0,0 +1,4 @@ +{ +"description": "Methods for changing atomic coordinates", +'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap",], +} diff --git a/src/al_system_dynamics.F b/src/motion/al_system_dynamics.F similarity index 99% rename from src/al_system_dynamics.F rename to src/motion/al_system_dynamics.F index 3e7b328b7c..71609fcad5 100644 --- a/src/al_system_dynamics.F +++ b/src/motion/al_system_dynamics.F @@ -25,7 +25,7 @@ MODULE al_system_dynamics vel_rescale_particles USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/al_system_init.F b/src/motion/al_system_init.F similarity index 99% rename from src/al_system_init.F rename to src/motion/al_system_init.F index 90a14e8801..6abea1e232 100644 --- a/src/al_system_init.F +++ b/src/motion/al_system_init.F @@ -24,7 +24,7 @@ MODULE al_system_init USE simpar_types, ONLY: simpar_type USE termination, ONLY: stop_program USE thermostat_types, ONLY: thermostat_info_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/al_system_mapping.F b/src/motion/al_system_mapping.F similarity index 99% rename from src/al_system_mapping.F rename to src/motion/al_system_mapping.F index 8ecf7ef77e..9d9b3811fc 100644 --- a/src/al_system_mapping.F +++ b/src/motion/al_system_mapping.F @@ -28,7 +28,7 @@ MODULE al_system_mapping USE termination, ONLY: stop_program USE thermostat_mapping, ONLY: thermostat_mapping_region USE thermostat_types, ONLY: thermostat_info_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/averages_types.F b/src/motion/averages_types.F similarity index 99% rename from src/averages_types.F rename to src/motion/averages_types.F index faadb78a71..1110505e29 100644 --- a/src/averages_types.F +++ b/src/motion/averages_types.F @@ -28,7 +28,7 @@ MODULE averages_types USE virial_types, ONLY: virial_create,& virial_release,& virial_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/barostat_types.F b/src/motion/barostat_types.F similarity index 99% rename from src/barostat_types.F rename to src/motion/barostat_types.F index 4f05c03bcc..e9fabc1e9e 100644 --- a/src/barostat_types.F +++ b/src/motion/barostat_types.F @@ -28,7 +28,7 @@ MODULE barostat_types section_vals_val_get USE kinds, ONLY: dp USE simpar_types, ONLY: simpar_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/barostat_utils.F b/src/motion/barostat_utils.F similarity index 99% rename from src/barostat_utils.F rename to src/motion/barostat_utils.F index 4ac3efa3e9..a92f3b0c0a 100644 --- a/src/barostat_utils.F +++ b/src/motion/barostat_utils.F @@ -27,7 +27,7 @@ MODULE barostat_utils femtoseconds,& kelvin USE simpar_types, ONLY: simpar_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/bfgs_optimizer.F b/src/motion/bfgs_optimizer.F similarity index 99% rename from src/bfgs_optimizer.F rename to src/motion/bfgs_optimizer.F index 190da1572e..48945d4a06 100644 --- a/src/bfgs_optimizer.F +++ b/src/motion/bfgs_optimizer.F @@ -68,7 +68,7 @@ MODULE bfgs_optimizer USE particle_list_types, ONLY: particle_list_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/cell_opt.F b/src/motion/cell_opt.F similarity index 99% rename from src/cell_opt.F rename to src/motion/cell_opt.F index a25dbc6b73..a3ce93b27a 100644 --- a/src/cell_opt.F +++ b/src/motion/cell_opt.F @@ -36,7 +36,7 @@ MODULE cell_opt USE kinds, ONLY: dp USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/cell_opt_types.F b/src/motion/cell_opt_types.F similarity index 99% rename from src/cell_opt_types.F rename to src/motion/cell_opt_types.F index bd1ddd985d..10da3d3264 100644 --- a/src/cell_opt_types.F +++ b/src/motion/cell_opt_types.F @@ -25,7 +25,7 @@ MODULE cell_opt_types section_vals_val_get USE kinds, ONLY: dp USE particle_list_types, ONLY: particle_list_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/cell_opt_utils.F b/src/motion/cell_opt_utils.F similarity index 99% rename from src/cell_opt_utils.F rename to src/motion/cell_opt_utils.F index 554bb786bf..df6e0fbca2 100644 --- a/src/cell_opt_utils.F +++ b/src/motion/cell_opt_utils.F @@ -41,7 +41,7 @@ MODULE cell_opt_utils dp USE mathconstants, ONLY: sqrt3 USE mathlib, ONLY: angle -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/cg_optimizer.F b/src/motion/cg_optimizer.F similarity index 99% rename from src/cg_optimizer.F rename to src/motion/cg_optimizer.F index 6dcbffed01..f11565eeb7 100644 --- a/src/cg_optimizer.F +++ b/src/motion/cg_optimizer.F @@ -35,7 +35,7 @@ MODULE cg_optimizer USE machine, ONLY: m_walltime USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/cg_utils.F b/src/motion/cg_utils.F similarity index 99% rename from src/cg_utils.F rename to src/motion/cg_utils.F index ba31bdd26e..9b329821ac 100644 --- a/src/cg_utils.F +++ b/src/motion/cg_utils.F @@ -28,7 +28,7 @@ MODULE cg_utils USE memory_utilities, ONLY: reallocate USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/cp_lbfgs.F b/src/motion/cp_lbfgs.F similarity index 99% rename from src/cp_lbfgs.F rename to src/motion/cp_lbfgs.F index bf33302aa1..5525af5a35 100644 --- a/src/cp_lbfgs.F +++ b/src/motion/cp_lbfgs.F @@ -13,7 +13,7 @@ MODULE cp_lbfgs cite_reference USE kinds, ONLY: dp USE machine, ONLY: m_walltime -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/cp_lbfgs_geo.F b/src/motion/cp_lbfgs_geo.F similarity index 99% rename from src/cp_lbfgs_geo.F rename to src/motion/cp_lbfgs_geo.F index 82ae5ba23b..848301b3dc 100644 --- a/src/cp_lbfgs_geo.F +++ b/src/motion/cp_lbfgs_geo.F @@ -36,7 +36,7 @@ MODULE cp_lbfgs_geo USE kinds, ONLY: dp USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/cp_lbfgs_optimizer_gopt.F b/src/motion/cp_lbfgs_optimizer_gopt.F similarity index 99% rename from src/cp_lbfgs_optimizer_gopt.F rename to src/motion/cp_lbfgs_optimizer_gopt.F index aae8d4ae83..25cf383cb8 100644 --- a/src/cp_lbfgs_optimizer_gopt.F +++ b/src/motion/cp_lbfgs_optimizer_gopt.F @@ -36,7 +36,7 @@ MODULE cp_lbfgs_optimizer_gopt USE message_passing, ONLY: mp_bcast USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/csvr_system_dynamics.F b/src/motion/csvr_system_dynamics.F similarity index 99% rename from src/csvr_system_dynamics.F rename to src/motion/csvr_system_dynamics.F index 4a619af762..e9372b5d30 100644 --- a/src/csvr_system_dynamics.F +++ b/src/motion/csvr_system_dynamics.F @@ -28,7 +28,7 @@ MODULE csvr_system_dynamics vel_rescale_shells USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/csvr_system_init.F b/src/motion/csvr_system_init.F similarity index 99% rename from src/csvr_system_init.F rename to src/motion/csvr_system_init.F index d656e61a08..e6fff0574e 100644 --- a/src/csvr_system_init.F +++ b/src/motion/csvr_system_init.F @@ -27,7 +27,7 @@ MODULE csvr_system_init USE simpar_types, ONLY: simpar_type USE termination, ONLY: stop_program USE thermostat_types, ONLY: thermostat_info_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/csvr_system_mapping.F b/src/motion/csvr_system_mapping.F similarity index 99% rename from src/csvr_system_mapping.F rename to src/motion/csvr_system_mapping.F index 7a01694ef6..d3dc1d2e12 100644 --- a/src/csvr_system_mapping.F +++ b/src/motion/csvr_system_mapping.F @@ -31,7 +31,7 @@ MODULE csvr_system_mapping USE thermostat_mapping, ONLY: init_baro_map_info,& thermostat_mapping_region USE thermostat_types, ONLY: thermostat_info_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/dimer_methods.F b/src/motion/dimer_methods.F similarity index 99% rename from src/dimer_methods.F rename to src/motion/dimer_methods.F index 7564ef639d..35ca0226a5 100644 --- a/src/dimer_methods.F +++ b/src/motion/dimer_methods.F @@ -32,7 +32,7 @@ MODULE dimer_methods USE particle_list_types, ONLY: particle_list_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/dimer_types.F b/src/motion/dimer_types.F similarity index 99% rename from src/dimer_types.F rename to src/motion/dimer_types.F index a769b86d02..2932e52908 100644 --- a/src/dimer_types.F +++ b/src/motion/dimer_types.F @@ -19,7 +19,7 @@ MODULE dimer_types section_vals_val_get USE kinds, ONLY: dp USE parallel_rng_types, ONLY: random_numbers -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/dimer_utils.F b/src/motion/dimer_utils.F similarity index 99% rename from src/dimer_utils.F rename to src/motion/dimer_utils.F index 04e2608c23..e31168bc47 100644 --- a/src/dimer_utils.F +++ b/src/motion/dimer_utils.F @@ -18,7 +18,7 @@ MODULE dimer_utils section_vals_val_set USE kinds, ONLY: dp USE memory_utilities, ONLY: reallocate -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/extended_system_dynamics.F b/src/motion/extended_system_dynamics.F similarity index 99% rename from src/extended_system_dynamics.F rename to src/motion/extended_system_dynamics.F index 41a2fd3277..f50e85926c 100644 --- a/src/extended_system_dynamics.F +++ b/src/motion/extended_system_dynamics.F @@ -32,7 +32,7 @@ MODULE extended_system_dynamics vel_rescale_shells USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/extended_system_init.F b/src/motion/extended_system_init.F similarity index 99% rename from src/extended_system_init.F rename to src/motion/extended_system_init.F index 2e509ade6a..d17aab67d1 100644 --- a/src/extended_system_init.F +++ b/src/motion/extended_system_init.F @@ -50,7 +50,7 @@ MODULE extended_system_init USE thermostat_utils, ONLY: get_nhc_energies USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/extended_system_mapping.F b/src/motion/extended_system_mapping.F similarity index 99% rename from src/extended_system_mapping.F rename to src/motion/extended_system_mapping.F index a08d2a3c6c..9dfccd6dbb 100644 --- a/src/extended_system_mapping.F +++ b/src/motion/extended_system_mapping.F @@ -37,7 +37,7 @@ MODULE extended_system_mapping USE thermostat_types, ONLY: thermostat_info_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/free_energy_methods.F b/src/motion/free_energy_methods.F similarity index 99% rename from src/free_energy_methods.F rename to src/motion/free_energy_methods.F index f934632d96..45efb1a7e8 100644 --- a/src/free_energy_methods.F +++ b/src/motion/free_energy_methods.F @@ -42,7 +42,7 @@ MODULE free_energy_methods USE string_utilities, ONLY: compress USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/geo_opt.F b/src/motion/geo_opt.F similarity index 99% rename from src/geo_opt.F rename to src/motion/geo_opt.F index ee03e893ec..25a15fbc70 100644 --- a/src/geo_opt.F +++ b/src/motion/geo_opt.F @@ -36,7 +36,7 @@ MODULE geo_opt USE kinds, ONLY: dp USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/glbopt_callback.F b/src/motion/glbopt_callback.F similarity index 99% rename from src/glbopt_callback.F rename to src/motion/glbopt_callback.F index ef300f1193..133df805d4 100644 --- a/src/glbopt_callback.F +++ b/src/motion/glbopt_callback.F @@ -18,7 +18,7 @@ MODULE glbopt_callback USE md_environment_types, ONLY: get_md_env,& md_environment_type USE mdctrl_types, ONLY: glbopt_mdctrl_data_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/gle_system_dynamics.F b/src/motion/gle_system_dynamics.F similarity index 99% rename from src/gle_system_dynamics.F rename to src/motion/gle_system_dynamics.F index 0551ad8536..f19b6b7a81 100644 --- a/src/gle_system_dynamics.F +++ b/src/motion/gle_system_dynamics.F @@ -43,7 +43,7 @@ MODULE gle_system_dynamics vel_rescale_particles USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/gopt_f77_methods.F b/src/motion/gopt_f77_methods.F similarity index 99% rename from src/gopt_f77_methods.F rename to src/motion/gopt_f77_methods.F index dd56353025..ca6b18c403 100644 --- a/src/gopt_f77_methods.F +++ b/src/motion/gopt_f77_methods.F @@ -79,7 +79,7 @@ virial_release,& virial_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE TYPE(gopt_f_type), POINTER :: gopt_env REAL(KIND=dp), DIMENSION(:), POINTER :: x diff --git a/src/gopt_f77_methods.h b/src/motion/gopt_f77_methods.h similarity index 97% rename from src/gopt_f77_methods.h rename to src/motion/gopt_f77_methods.h index bbc8d6345e..77f8da79c0 100644 --- a/src/gopt_f77_methods.h +++ b/src/motion/gopt_f77_methods.h @@ -24,7 +24,9 @@ INTERFACE USE cp_para_types, ONLY: cp_para_env_type USE gopt_f_types, ONLY: gopt_f_type USE kinds, ONLY: dp -#include "./common/cp_common_uses.f90" + +#include "../common/cp_common_uses.f90" + TYPE(gopt_f_type), POINTER :: gopt_env REAL(KIND=dp), DIMENSION(:), POINTER :: x REAL(KIND=dp), INTENT(out), OPTIONAL :: f diff --git a/src/gopt_f_methods.F b/src/motion/gopt_f_methods.F similarity index 99% rename from src/gopt_f_methods.F rename to src/motion/gopt_f_methods.F index 32ea0ab4f2..c92ffceff9 100644 --- a/src/gopt_f_methods.F +++ b/src/motion/gopt_f_methods.F @@ -58,7 +58,7 @@ MODULE gopt_f_methods USE qmmm_util, ONLY: apply_qmmm_translate USE virial_methods, ONLY: virial_evaluate USE virial_types, ONLY: virial_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/gopt_f_types.F b/src/motion/gopt_f_types.F similarity index 99% rename from src/gopt_f_types.F rename to src/motion/gopt_f_types.F index 391ecedc7b..c37578eb83 100644 --- a/src/gopt_f_types.F +++ b/src/motion/gopt_f_types.F @@ -40,7 +40,7 @@ MODULE gopt_f_types USE kinds, ONLY: default_string_length,& dp USE particle_list_types, ONLY: particle_list_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/gopt_param_types.F b/src/motion/gopt_param_types.F similarity index 99% rename from src/gopt_param_types.F rename to src/motion/gopt_param_types.F index bddf7b308c..25820bc7ef 100644 --- a/src/gopt_param_types.F +++ b/src/motion/gopt_param_types.F @@ -21,7 +21,7 @@ MODULE gopt_param_types USE input_section_types, ONLY: section_vals_type,& section_vals_val_get USE kinds, ONLY: dp -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/helium_interactions.F b/src/motion/helium_interactions.F similarity index 99% rename from src/helium_interactions.F rename to src/motion/helium_interactions.F index 7e0c33c71e..c0b200bc88 100644 --- a/src/helium_interactions.F +++ b/src/motion/helium_interactions.F @@ -24,7 +24,7 @@ MODULE helium_interactions kelvin USE pint_types, ONLY: pint_env_type USE splines_types, ONLY: spline_data_p_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/helium_methods.F b/src/motion/helium_methods.F similarity index 99% rename from src/helium_methods.F rename to src/motion/helium_methods.F index f182069412..e525e75a1b 100644 --- a/src/helium_methods.F +++ b/src/motion/helium_methods.F @@ -63,7 +63,7 @@ MODULE helium_methods spline_data_retain USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/helium_sampling.F b/src/motion/helium_sampling.F similarity index 99% rename from src/helium_sampling.F rename to src/motion/helium_sampling.F index 5f6ea81086..a6152a0fdc 100644 --- a/src/helium_sampling.F +++ b/src/motion/helium_sampling.F @@ -40,7 +40,7 @@ MODULE helium_sampling USE splines_types, ONLY: spline_data_p_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/input_cp2k_restarts.F b/src/motion/input_cp2k_restarts.F similarity index 99% rename from src/input_cp2k_restarts.F rename to src/motion/input_cp2k_restarts.F index 3eb9f08cd0..745c5e59ab 100644 --- a/src/input_cp2k_restarts.F +++ b/src/motion/input_cp2k_restarts.F @@ -84,7 +84,7 @@ MODULE input_cp2k_restarts get_kin_energies USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/input_cp2k_vib.F b/src/motion/input_cp2k_vib.F similarity index 99% rename from src/input_cp2k_vib.F rename to src/motion/input_cp2k_vib.F index ac4bafe712..9500d26b3b 100644 --- a/src/input_cp2k_vib.F +++ b/src/motion/input_cp2k_vib.F @@ -30,7 +30,7 @@ MODULE input_cp2k_vib real_t USE kinds, ONLY: dp USE string_utilities, ONLY: s2a -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/integrator.F b/src/motion/integrator.F similarity index 99% rename from src/integrator.F rename to src/motion/integrator.F index a6f8490881..77dc99fbc4 100644 --- a/src/integrator.F +++ b/src/motion/integrator.F @@ -95,7 +95,7 @@ MODULE integrator USE thermostat_types, ONLY: thermostat_type USE virial_methods, ONLY: virial_evaluate USE virial_types, ONLY: virial_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/integrator_utils.F b/src/motion/integrator_utils.F similarity index 99% rename from src/integrator_utils.F rename to src/motion/integrator_utils.F index ab050071d4..33cc0fec76 100644 --- a/src/integrator_utils.F +++ b/src/motion/integrator_utils.F @@ -45,7 +45,7 @@ MODULE integrator_utils USE thermostat_types, ONLY: set_thermostats,& thermostats_type USE virial_types, ONLY: virial_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_control.F b/src/motion/mc_control.F similarity index 99% rename from src/mc_control.F rename to src/motion/mc_control.F index cf341169a8..326c1cedbe 100644 --- a/src/mc_control.F +++ b/src/motion/mc_control.F @@ -63,7 +63,7 @@ MODULE mc_control stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_coordinates.F b/src/motion/mc_coordinates.F similarity index 99% rename from src/mc_coordinates.F rename to src/motion/mc_coordinates.F index fa73535f14..2a38042dde 100644 --- a/src/mc_coordinates.F +++ b/src/motion/mc_coordinates.F @@ -32,7 +32,7 @@ MODULE mc_coordinates stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_ensembles.F b/src/motion/mc_ensembles.F similarity index 99% rename from src/mc_ensembles.F rename to src/motion/mc_ensembles.F index e8ece0e87e..c49edfc0ac 100644 --- a/src/mc_ensembles.F +++ b/src/motion/mc_ensembles.F @@ -86,7 +86,7 @@ MODULE mc_ensembles USE termination, ONLY: stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_environment_types.F b/src/motion/mc_environment_types.F similarity index 99% rename from src/mc_environment_types.F rename to src/motion/mc_environment_types.F index ab964cf0b9..941a21ec6a 100644 --- a/src/mc_environment_types.F +++ b/src/motion/mc_environment_types.F @@ -11,7 +11,7 @@ MODULE mc_environment_types USE f77_blas USE force_env_types, ONLY: force_env_type USE mc_types, ONLY: mc_simpar_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_ge_moves.F b/src/motion/mc_ge_moves.F similarity index 99% rename from src/mc_ge_moves.F rename to src/motion/mc_ge_moves.F index 0fd8705fc7..79fcf35c15 100644 --- a/src/mc_ge_moves.F +++ b/src/motion/mc_ge_moves.F @@ -59,7 +59,7 @@ MODULE mc_ge_moves stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_misc.F b/src/motion/mc_misc.F similarity index 99% rename from src/mc_misc.F rename to src/motion/mc_misc.F index 709ffde2a0..3ab1e89e0c 100644 --- a/src/mc_misc.F +++ b/src/motion/mc_misc.F @@ -25,7 +25,7 @@ MODULE mc_misc USE termination, ONLY: stop_memory USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_move_control.F b/src/motion/mc_move_control.F similarity index 99% rename from src/mc_move_control.F rename to src/motion/mc_move_control.F index 03baa03f9b..97e8c5f078 100644 --- a/src/mc_move_control.F +++ b/src/motion/mc_move_control.F @@ -24,7 +24,7 @@ MODULE mc_move_control stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_moves.F b/src/motion/mc_moves.F similarity index 99% rename from src/mc_moves.F rename to src/motion/mc_moves.F index ed3707682b..44ab323e33 100644 --- a/src/mc_moves.F +++ b/src/motion/mc_moves.F @@ -58,7 +58,7 @@ MODULE mc_moves stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_run.F b/src/motion/mc_run.F similarity index 99% rename from src/mc_run.F rename to src/motion/mc_run.F index 43aca299fa..a6e646c787 100644 --- a/src/mc_run.F +++ b/src/motion/mc_run.F @@ -75,7 +75,7 @@ MODULE mc_run USE physcon, ONLY: angstrom USE termination, ONLY: stop_memory,& stop_program -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mc_types.F b/src/motion/mc_types.F similarity index 99% rename from src/mc_types.F rename to src/motion/mc_types.F index 6ae7d42c75..5dadc8a173 100644 --- a/src/mc_types.F +++ b/src/motion/mc_types.F @@ -58,7 +58,7 @@ MODULE mc_types stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/md_conserved_quantities.F b/src/motion/md_conserved_quantities.F similarity index 99% rename from src/md_conserved_quantities.F rename to src/motion/md_conserved_quantities.F index 86981333c5..5f1a138622 100644 --- a/src/md_conserved_quantities.F +++ b/src/motion/md_conserved_quantities.F @@ -47,7 +47,7 @@ MODULE md_conserved_quantities USE termination, ONLY: stop_program USE thermostat_types, ONLY: thermostat_type USE thermostat_utils, ONLY: get_thermostat_energies -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/md_ener_types.F b/src/motion/md_ener_types.F similarity index 99% rename from src/md_ener_types.F rename to src/motion/md_ener_types.F index e2b434b38d..5af20efd2a 100644 --- a/src/md_ener_types.F +++ b/src/motion/md_ener_types.F @@ -10,7 +10,7 @@ MODULE md_ener_types USE f77_blas USE kinds, ONLY: dp -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/md_energies.F b/src/motion/md_energies.F similarity index 99% rename from src/md_energies.F rename to src/motion/md_energies.F index 2110b65692..ee8eb2aa76 100644 --- a/src/md_energies.F +++ b/src/motion/md_energies.F @@ -78,7 +78,7 @@ MODULE md_energies USE timings, ONLY: timeset,& timestop USE virial_types, ONLY: virial_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/md_environment_types.F b/src/motion/md_environment_types.F similarity index 99% rename from src/md_environment_types.F rename to src/motion/md_environment_types.F index a5bed3d4d8..130daad2f7 100644 --- a/src/md_environment_types.F +++ b/src/motion/md_environment_types.F @@ -48,7 +48,7 @@ MODULE md_environment_types retain_thermostats,& thermostat_type,& thermostats_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/md_run.F b/src/motion/md_run.F similarity index 99% rename from src/md_run.F rename to src/motion/md_run.F index fddd438139..4ba53120a8 100644 --- a/src/md_run.F +++ b/src/motion/md_run.F @@ -99,7 +99,7 @@ MODULE md_run USE virial_methods, ONLY: virial_evaluate USE wiener_process, ONLY: create_wiener_process,& create_wiener_process_cv -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/md_util.F b/src/motion/md_util.F similarity index 98% rename from src/md_util.F rename to src/motion/md_util.F index 6961771720..b72198d6a7 100644 --- a/src/md_util.F +++ b/src/motion/md_util.F @@ -17,7 +17,7 @@ MODULE md_util USE md_environment_types, ONLY: md_environment_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/md_vel_utils.F b/src/motion/md_vel_utils.F similarity index 99% rename from src/md_vel_utils.F rename to src/motion/md_vel_utils.F index acb9c126c1..3a2dc83f5d 100644 --- a/src/md_vel_utils.F +++ b/src/motion/md_vel_utils.F @@ -70,7 +70,7 @@ MODULE md_vel_utils thermal_regions_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/mdctrl_methods.F b/src/motion/mdctrl_methods.F similarity index 98% rename from src/mdctrl_methods.F rename to src/motion/mdctrl_methods.F index 35e3a3d0b1..ece39b306c 100644 --- a/src/mdctrl_methods.F +++ b/src/motion/mdctrl_methods.F @@ -17,7 +17,7 @@ MODULE mdctrl_methods USE md_environment_types, ONLY: md_environment_type USE mdctrl_types, ONLY: mdctrl_type USE message_passing, ONLY: mp_abort -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" PUBLIC :: mdctrl_callback diff --git a/src/neb_io.F b/src/motion/neb_io.F similarity index 99% rename from src/neb_io.F rename to src/motion/neb_io.F index 8a70a1a72a..c40dde86d1 100644 --- a/src/neb_io.F +++ b/src/motion/neb_io.F @@ -65,7 +65,7 @@ MODULE neb_io USE replica_types, ONLY: replica_env_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/neb_md_utils.F b/src/motion/neb_md_utils.F similarity index 99% rename from src/neb_md_utils.F rename to src/motion/neb_md_utils.F index b8fb6c39a8..780ded93d8 100644 --- a/src/neb_md_utils.F +++ b/src/motion/neb_md_utils.F @@ -34,7 +34,7 @@ MODULE neb_md_utils update_particle_pos_or_vel USE physcon, ONLY: kelvin,& massunit -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/neb_methods.F b/src/motion/neb_methods.F similarity index 99% rename from src/neb_methods.F rename to src/motion/neb_methods.F index 93fac9ab16..7f41270988 100644 --- a/src/neb_methods.F +++ b/src/motion/neb_methods.F @@ -67,7 +67,7 @@ MODULE neb_methods replica_env_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/neb_opt_utils.F b/src/motion/neb_opt_utils.F similarity index 99% rename from src/neb_opt_utils.F rename to src/motion/neb_opt_utils.F index 3f29385750..57b851616e 100644 --- a/src/neb_opt_utils.F +++ b/src/motion/neb_opt_utils.F @@ -29,7 +29,7 @@ MODULE neb_opt_utils reorient_images USE particle_types, ONLY: particle_type USE replica_types, ONLY: replica_env_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/neb_types.F b/src/motion/neb_types.F similarity index 99% rename from src/neb_types.F rename to src/motion/neb_types.F index 569d00fe5e..a5f349cbfc 100644 --- a/src/neb_types.F +++ b/src/motion/neb_types.F @@ -23,7 +23,7 @@ MODULE neb_types USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_string_length,& dp -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/neb_utils.F b/src/motion/neb_utils.F similarity index 99% rename from src/neb_utils.F rename to src/motion/neb_utils.F index 51d217956d..eefa0d63d7 100644 --- a/src/neb_utils.F +++ b/src/motion/neb_utils.F @@ -72,7 +72,7 @@ MODULE neb_utils USE rmsd, ONLY: rmsd3 USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/pint_gle.F b/src/motion/pint_gle.F similarity index 99% rename from src/pint_gle.F rename to src/motion/pint_gle.F index 9639938e60..ed79130ff4 100644 --- a/src/pint_gle.F +++ b/src/motion/pint_gle.F @@ -20,7 +20,7 @@ MODULE pint_gle USE pint_types, ONLY: pint_env_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/pint_io.F b/src/motion/pint_io.F similarity index 99% rename from src/pint_io.F rename to src/motion/pint_io.F index 1d5f73c89a..82dccf8456 100644 --- a/src/pint_io.F +++ b/src/motion/pint_io.F @@ -43,7 +43,7 @@ MODULE pint_io pint_env_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/pint_methods.F b/src/motion/pint_methods.F similarity index 99% rename from src/pint_methods.F rename to src/motion/pint_methods.F index fb3eec5614..4d4b60e30b 100644 --- a/src/pint_methods.F +++ b/src/motion/pint_methods.F @@ -97,7 +97,7 @@ MODULE pint_methods replica_env_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/pint_normalmode.F b/src/motion/pint_normalmode.F similarity index 99% rename from src/pint_normalmode.F rename to src/motion/pint_normalmode.F index e77de76718..3e5839bd89 100644 --- a/src/pint_normalmode.F +++ b/src/motion/pint_normalmode.F @@ -18,7 +18,7 @@ MODULE pint_normalmode USE mathconstants, ONLY: pi,& twopi USE pint_types, ONLY: normalmode_env_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/pint_public.F b/src/motion/pint_public.F similarity index 99% rename from src/pint_public.F rename to src/motion/pint_public.F index 1f4fb0015a..05a374e0fb 100644 --- a/src/pint_public.F +++ b/src/motion/pint_public.F @@ -16,7 +16,7 @@ MODULE pint_public USE parallel_rng_types, ONLY: next_random_number,& rng_stream_type USE pint_types, ONLY: pint_env_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/pint_staging.F b/src/motion/pint_staging.F similarity index 99% rename from src/pint_staging.F rename to src/motion/pint_staging.F index 73ea2f11a0..0d7abdcf5a 100644 --- a/src/pint_staging.F +++ b/src/motion/pint_staging.F @@ -16,7 +16,7 @@ MODULE pint_staging section_vals_val_get USE kinds, ONLY: dp USE pint_types, ONLY: staging_env_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/pint_transformations.F b/src/motion/pint_transformations.F similarity index 99% rename from src/pint_transformations.F rename to src/motion/pint_transformations.F index 32170366be..148fa8bb03 100644 --- a/src/pint_transformations.F +++ b/src/motion/pint_transformations.F @@ -13,7 +13,7 @@ MODULE pint_transformations staging_u2x,& staging_x2u USE pint_types, ONLY: pint_env_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/pint_types.F b/src/motion/pint_types.F similarity index 99% rename from src/pint_types.F rename to src/motion/pint_types.F index b6f003155e..2fc9469fcb 100644 --- a/src/pint_types.F +++ b/src/motion/pint_types.F @@ -10,7 +10,7 @@ MODULE pint_types USE kinds, ONLY: dp USE parallel_rng_types, ONLY: rng_stream_type USE replica_types, ONLY: replica_env_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/reftraj_types.F b/src/motion/reftraj_types.F similarity index 99% rename from src/reftraj_types.F rename to src/motion/reftraj_types.F index 7375ee7dca..4df143902d 100644 --- a/src/reftraj_types.F +++ b/src/motion/reftraj_types.F @@ -21,7 +21,7 @@ MODULE reftraj_types section_vals_val_get USE kinds, ONLY: default_path_length,& dp -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/reftraj_util.F b/src/motion/reftraj_util.F similarity index 99% rename from src/reftraj_util.F rename to src/motion/reftraj_util.F index 6dfeab6d40..741c91ce8a 100644 --- a/src/reftraj_util.F +++ b/src/motion/reftraj_util.F @@ -54,7 +54,7 @@ MODULE reftraj_util USE simpar_types, ONLY: simpar_type USE termination, ONLY: stop_program USE util, ONLY: get_limit -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/rt_propagation.F b/src/motion/rt_propagation.F similarity index 99% rename from src/rt_propagation.F rename to src/motion/rt_propagation.F index fb0d030938..b50c97b790 100644 --- a/src/rt_propagation.F +++ b/src/motion/rt_propagation.F @@ -69,7 +69,7 @@ MODULE rt_propagation rt_initialize_rho_from_ks USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/shell_opt.F b/src/motion/shell_opt.F similarity index 99% rename from src/shell_opt.F rename to src/motion/shell_opt.F index 90b74e4904..00628a08ac 100644 --- a/src/shell_opt.F +++ b/src/motion/shell_opt.F @@ -40,7 +40,7 @@ MODULE shell_opt USE shell_potential_types, ONLY: shell_kind_type USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/simpar_methods.F b/src/motion/simpar_methods.F similarity index 99% rename from src/simpar_methods.F rename to src/motion/simpar_methods.F index 7d0a6c7e40..94a7dac39f 100644 --- a/src/simpar_methods.F +++ b/src/motion/simpar_methods.F @@ -39,7 +39,7 @@ MODULE simpar_methods USE kinds, ONLY: default_path_length,& dp USE simpar_types, ONLY: simpar_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/tamc_run.F b/src/motion/tamc_run.F similarity index 99% rename from src/tamc_run.F rename to src/motion/tamc_run.F index 78ac3b03b3..be6ddcc114 100644 --- a/src/tamc_run.F +++ b/src/motion/tamc_run.F @@ -134,7 +134,7 @@ MODULE tamc_run USE wiener_process, ONLY: create_wiener_process,& create_wiener_process_cv !!!!! monte carlo part -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/thermal_region_types.F b/src/motion/thermal_region_types.F similarity index 99% rename from src/thermal_region_types.F rename to src/motion/thermal_region_types.F index 3669058dc0..0f8222eedf 100644 --- a/src/thermal_region_types.F +++ b/src/motion/thermal_region_types.F @@ -14,7 +14,7 @@ MODULE thermal_region_types USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: dp -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/thermal_region_utils.F b/src/motion/thermal_region_utils.F similarity index 99% rename from src/thermal_region_utils.F rename to src/motion/thermal_region_utils.F index 896309a024..f5b4dd1868 100644 --- a/src/thermal_region_utils.F +++ b/src/motion/thermal_region_utils.F @@ -43,7 +43,7 @@ MODULE thermal_region_utils release_thermal_regions,& thermal_region_type,& thermal_regions_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/thermostat_methods.F b/src/motion/thermostat_methods.F similarity index 99% rename from src/thermostat_methods.F rename to src/motion/thermostat_methods.F index 80a88cdc0a..8bf25a3f20 100644 --- a/src/thermostat_methods.F +++ b/src/motion/thermostat_methods.F @@ -78,7 +78,7 @@ MODULE thermostat_methods get_thermostat_energies,& setup_adiabatic_thermostat_info,& setup_thermostat_info -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/thermostat_types.F b/src/motion/thermostat_types.F similarity index 99% rename from src/thermostat_types.F rename to src/motion/thermostat_types.F index a6f2305140..bffdacccb3 100644 --- a/src/thermostat_types.F +++ b/src/motion/thermostat_types.F @@ -33,7 +33,7 @@ MODULE thermostat_types USE kinds, ONLY: default_string_length,& dp USE simpar_types, ONLY: simpar_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/thermostat_utils.F b/src/motion/thermostat_utils.F similarity index 99% rename from src/thermostat_utils.F rename to src/motion/thermostat_utils.F index 5b9453719d..2d6564458d 100644 --- a/src/thermostat_utils.F +++ b/src/motion/thermostat_utils.F @@ -57,7 +57,7 @@ MODULE thermostat_utils USE thermostat_types, ONLY: thermostat_info_type,& thermostat_type,& thermostats_type -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/velocity_verlet_control.F b/src/motion/velocity_verlet_control.F similarity index 99% rename from src/velocity_verlet_control.F rename to src/motion/velocity_verlet_control.F index 7ec344f171..18d3a929b0 100644 --- a/src/velocity_verlet_control.F +++ b/src/motion/velocity_verlet_control.F @@ -27,7 +27,7 @@ MODULE velocity_verlet_control USE termination, ONLY: stop_program USE timings, ONLY: timeset,& timestop -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/vibrational_analysis.F b/src/motion/vibrational_analysis.F similarity index 99% rename from src/vibrational_analysis.F rename to src/motion/vibrational_analysis.F index c78f1c27c0..b997e53257 100644 --- a/src/vibrational_analysis.F +++ b/src/motion/vibrational_analysis.F @@ -61,7 +61,7 @@ MODULE vibrational_analysis USE timings, ONLY: timeset,& timestop USE util, ONLY: sort -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE PRIVATE diff --git a/src/wiener_process.F b/src/motion/wiener_process.F similarity index 99% rename from src/wiener_process.F rename to src/motion/wiener_process.F index ee1eb81b11..8d2c9712a7 100644 --- a/src/wiener_process.F +++ b/src/motion/wiener_process.F @@ -37,7 +37,7 @@ MODULE wiener_process USE particle_list_types, ONLY: particle_list_type USE simpar_types, ONLY: simpar_type USE string_utilities, ONLY: compress -#include "./common/cp_common_uses.f90" +#include "../common/cp_common_uses.f90" IMPLICIT NONE diff --git a/src/start/PACKAGE b/src/start/PACKAGE index 4a3128897c..a3eeabbc94 100644 --- a/src/start/PACKAGE +++ b/src/start/PACKAGE @@ -1,4 +1,4 @@ { "description": "Entry points of CP2K", -"requires": ["../", "../common", "../input", "../dbcsrwrap", "../pw", "../tmc", "../acc", "../base", "../mpiwrap", "../swarm"] +"requires": ["../", "../common", "../input", "../dbcsrwrap", "../pw", "../tmc", "../acc", "../base", "../mpiwrap", "../swarm", "../motion"] } diff --git a/src/swarm/PACKAGE b/src/swarm/PACKAGE index 7fd2f690fd..ceb7c1c011 100644 --- a/src/swarm/PACKAGE +++ b/src/swarm/PACKAGE @@ -1,4 +1,4 @@ { "description": "Swarm framework for asynchronous master/worker schemes", -"requires": ["../", "../common", "../mpiwrap", "../input", "../base"] +"requires": ["../", "../common", "../mpiwrap", "../input", "../base", "../motion"] }