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Create motion package

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svn-origin-rev: 14165
This commit is contained in:
Ole Schütt 2014-07-28 11:08:38 +00:00
parent 0184668af7
commit d7d94d9146
89 changed files with 94 additions and 88 deletions
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4
src/motion/PACKAGE Normal file
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@ -0,0 +1,4 @@
{
"description": "Methods for changing atomic coordinates",
'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap",],
}

2
src/al_system_dynamics.F → src/motion/al_system_dynamics.F
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@ -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

2
src/al_system_init.F → src/motion/al_system_init.F
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@ -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

2
src/al_system_mapping.F → src/motion/al_system_mapping.F
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@ -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

2
src/averages_types.F → src/motion/averages_types.F
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@ -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

2
src/barostat_types.F → src/motion/barostat_types.F
View file

@ -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

2
src/barostat_utils.F → src/motion/barostat_utils.F
View file

@ -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

2
src/bfgs_optimizer.F → src/motion/bfgs_optimizer.F
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@ -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

2
src/cell_opt.F → src/motion/cell_opt.F
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@ -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

2
src/cell_opt_types.F → src/motion/cell_opt_types.F
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@ -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

2
src/cell_opt_utils.F → src/motion/cell_opt_utils.F
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@ -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

2
src/cg_optimizer.F → src/motion/cg_optimizer.F
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@ -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

2
src/cg_utils.F → src/motion/cg_utils.F
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@ -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

2
src/cp_lbfgs.F → src/motion/cp_lbfgs.F
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@ -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

2
src/cp_lbfgs_geo.F → src/motion/cp_lbfgs_geo.F
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@ -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

2
src/cp_lbfgs_optimizer_gopt.F → src/motion/cp_lbfgs_optimizer_gopt.F
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@ -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

2
src/csvr_system_dynamics.F → src/motion/csvr_system_dynamics.F
View file

@ -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

2
src/csvr_system_init.F → src/motion/csvr_system_init.F
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@ -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

2
src/csvr_system_mapping.F → src/motion/csvr_system_mapping.F
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@ -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

2
src/dimer_methods.F → src/motion/dimer_methods.F
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@ -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

2
src/dimer_types.F → src/motion/dimer_types.F
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@ -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

2
src/dimer_utils.F → src/motion/dimer_utils.F
View file

@ -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

2
src/extended_system_dynamics.F → src/motion/extended_system_dynamics.F
View file

@ -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

2
src/extended_system_init.F → src/motion/extended_system_init.F
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@ -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

2
src/extended_system_mapping.F → src/motion/extended_system_mapping.F
View file

@ -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

2
src/free_energy_methods.F → src/motion/free_energy_methods.F
View file

@ -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

2
src/geo_opt.F → src/motion/geo_opt.F
View file

@ -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

2
src/glbopt_callback.F → src/motion/glbopt_callback.F
View file

@ -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

2
src/gle_system_dynamics.F → src/motion/gle_system_dynamics.F
View file

@ -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

2
src/gopt_f77_methods.F → src/motion/gopt_f77_methods.F
View file

@ -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

4
src/gopt_f77_methods.h → src/motion/gopt_f77_methods.h
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@ -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

2
src/gopt_f_methods.F → src/motion/gopt_f_methods.F
View file

@ -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

2
src/gopt_f_types.F → src/motion/gopt_f_types.F
View file

@ -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

2
src/gopt_param_types.F → src/motion/gopt_param_types.F
View file

@ -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

2
src/helium_interactions.F → src/motion/helium_interactions.F
View file

@ -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

2
src/helium_methods.F → src/motion/helium_methods.F
View file

@ -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

2
src/helium_sampling.F → src/motion/helium_sampling.F
View file

@ -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

2
src/input_cp2k_restarts.F → src/motion/input_cp2k_restarts.F
View file

@ -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

2
src/input_cp2k_vib.F → src/motion/input_cp2k_vib.F
View file

@ -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

2
src/integrator.F → src/motion/integrator.F
View file

@ -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

2
src/integrator_utils.F → src/motion/integrator_utils.F
View file

@ -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

2
src/mc_control.F → src/motion/mc_control.F
View file

@ -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

2
src/mc_coordinates.F → src/motion/mc_coordinates.F
View file

@ -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

2
src/mc_ensembles.F → src/motion/mc_ensembles.F
View file

@ -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

2
src/mc_environment_types.F → src/motion/mc_environment_types.F
View file

@ -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

2
src/mc_ge_moves.F → src/motion/mc_ge_moves.F
View file

@ -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

2
src/mc_misc.F → src/motion/mc_misc.F
View file

@ -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

2
src/mc_move_control.F → src/motion/mc_move_control.F
View file

@ -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

2
src/mc_moves.F → src/motion/mc_moves.F
View file

@ -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

2
src/mc_run.F → src/motion/mc_run.F
View file

@ -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

2
src/mc_types.F → src/motion/mc_types.F
View file

@ -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

2
src/md_conserved_quantities.F → src/motion/md_conserved_quantities.F
View file

@ -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

2
src/md_ener_types.F → src/motion/md_ener_types.F
View file

@ -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

2
src/md_energies.F → src/motion/md_energies.F
View file

@ -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

2
src/md_environment_types.F → src/motion/md_environment_types.F
View file

@ -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

2
src/md_run.F → src/motion/md_run.F
View file

@ -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

2
src/md_util.F → src/motion/md_util.F
View file

@ -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

2
src/md_vel_utils.F → src/motion/md_vel_utils.F
View file

@ -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

2
src/mdctrl_methods.F → src/motion/mdctrl_methods.F
View file

@ -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

2
src/neb_io.F → src/motion/neb_io.F
View file

@ -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

2
src/neb_md_utils.F → src/motion/neb_md_utils.F
View file

@ -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

2
src/neb_methods.F → src/motion/neb_methods.F
View file

@ -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

2
src/neb_opt_utils.F → src/motion/neb_opt_utils.F
View file

@ -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

2
src/neb_types.F → src/motion/neb_types.F
View file

@ -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

2
src/neb_utils.F → src/motion/neb_utils.F
View file

@ -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

2
src/pint_gle.F → src/motion/pint_gle.F
View file

@ -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

2
src/pint_io.F → src/motion/pint_io.F
View file

@ -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

2
src/pint_methods.F → src/motion/pint_methods.F
View file

@ -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

2
src/pint_normalmode.F → src/motion/pint_normalmode.F
View file

@ -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

2
src/pint_public.F → src/motion/pint_public.F
View file

@ -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

2
src/pint_staging.F → src/motion/pint_staging.F
View file

@ -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

2
src/pint_transformations.F → src/motion/pint_transformations.F
View file

@ -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

2
src/pint_types.F → src/motion/pint_types.F
View file

@ -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

2
src/reftraj_types.F → src/motion/reftraj_types.F
View file

@ -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

2
src/reftraj_util.F → src/motion/reftraj_util.F
View file

@ -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

2
src/rt_propagation.F → src/motion/rt_propagation.F
View file

@ -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

2
src/shell_opt.F → src/motion/shell_opt.F
View file

@ -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

2
src/simpar_methods.F → src/motion/simpar_methods.F
View file

@ -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

2
src/tamc_run.F → src/motion/tamc_run.F
View file

@ -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

2
src/thermal_region_types.F → src/motion/thermal_region_types.F
View file

@ -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

2
src/thermal_region_utils.F → src/motion/thermal_region_utils.F
View file

@ -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

2
src/thermostat_methods.F → src/motion/thermostat_methods.F
View file

@ -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

2
src/thermostat_types.F → src/motion/thermostat_types.F
View file

@ -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

2
src/thermostat_utils.F → src/motion/thermostat_utils.F
View file

@ -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

2
src/velocity_verlet_control.F → src/motion/velocity_verlet_control.F
View file

@ -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

2
src/vibrational_analysis.F → src/motion/vibrational_analysis.F
View file

@ -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

2
src/wiener_process.F → src/motion/wiener_process.F
View file

@ -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

2
src/start/PACKAGE
View file

@ -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"]
}

2
src/swarm/PACKAGE
View file

@ -1,4 +1,4 @@
{
"description": "Swarm framework for asynchronous master/worker schemes",
"requires": ["../", "../common", "../mpiwrap", "../input", "../base"]
"requires": ["../", "../common", "../mpiwrap", "../input", "../base", "../motion"]
}