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LAMMPS
LAMMPS
 
 
.gitignore
.gitignore
 
 
Broad.F90
Broad.F90
 
 
Calc_Constant.F90
Calc_Constant.F90
 
 
Check_Inp.F90
Check_Inp.F90
 
 
Classical.F90
Classical.F90
 
 
Force_Classical.F90
Force_Classical.F90
 
 
Force_DoubleHarmonic.F90
Force_DoubleHarmonic.F90
 
 
Force_Gaussian_MPI_tk.F90
Force_Gaussian_MPI_tk.F90
 
 
Force_Gaussian_classical.F90
Force_Gaussian_classical.F90
 
 
Force_MOPAC_MPI.F90
Force_MOPAC_MPI.F90
 
 
Force_New_MPI_tk.F90
Force_New_MPI_tk.F90
 
 
Force_VASP_MPI.F90
Force_VASP_MPI.F90
 
 
Force_model_DoubleWell.F90
Force_model_DoubleWell.F90
 
 
Force_model_Morse.F90
Force_model_Morse.F90
 
 
GasDev.F90
GasDev.F90
 
 
Getforce_Ref.F90
Getforce_Ref.F90
 
 
Ham_Temp.F90
Ham_Temp.F90
 
 
Ham_Temp_Classical.F90
Ham_Temp_Classical.F90
 
 
Init_Bath.F90
Init_Bath.F90
 
 
Init_Bath_Classical.F90
Init_Bath_Classical.F90
 
 
Init_Mass.F90
Init_Mass.F90
 
 
Init_Velocity.F90
Init_Velocity.F90
 
 
Kinetic_Energy.F90
Kinetic_Energy.F90
 
 
LICENSE
LICENSE
 
 
Main_MPI.F90
Main_MPI.F90
 
 
Makefile
Makefile
 
 
NM_Position.F90
NM_Position.F90
 
 
NM_Trans.F90
NM_Trans.F90
 
 
Nhc_Integrate.F90
Nhc_Integrate.F90
 
 
Nhc_Integrate_Cent.F90
Nhc_Integrate_Cent.F90
 
 
Normal_Mode.F90
Normal_Mode.F90
 
 
PI_NEW_MPI.F90
PI_NEW_MPI.F90
 
 
Parameter.F90
Parameter.F90
 
 
README.md
README.md
 
 
RandomG.F90
RandomG.F90
 
 
Remove_TnR_All.F90
Remove_TnR_All.F90
 
 
Restart.F90
Restart.F90
 
 
Set_Allocate.F90
Set_Allocate.F90
 
 
Set_Deallocate.F90
Set_Deallocate.F90
 
 
Set_Gaussian_MPI_tk.F90
Set_Gaussian_MPI_tk.F90
 
 
Set_VASP.F90
Set_VASP.F90
 
 
Set_mopac.F90
Set_mopac.F90
 
 
Set_siesta.F90
Set_siesta.F90
 
 
Setup_time_mass.F90
Setup_time_mass.F90
 
 
Temp_ctr.F90
Temp_ctr.F90
 
 
Update.F90
Update.F90
 
 
Virial_Estimator.F90
Virial_Estimator.F90
 
 
Vupdate_Ref.F90
Vupdate_Ref.F90
 
 
calc_umbrella.F90
calc_umbrella.F90
 
 
constrain.F90
constrain.F90
 
 
dlarnv.f
dlarnv.f
 
 
dlaruv.f
dlaruv.f
 
 
exit.F90
exit.F90
 
 
force_siesta.F90
force_siesta.F90
 
 
force_water.F90
force_water.F90
 
 
input.inp
input.inp
 
 
mod_model_force.F90
mod_model_force.F90
 
 
mpi_module.F90
mpi_module.F90
 
 
neural_network.F90
neural_network.F90
 
 
parse_molcas_out.py
parse_molcas_out.py
 
 
print_ham.F90
print_ham.F90
 
 
print_ini.F90
print_ini.F90
 
 
print_result_qm.F90
print_result_qm.F90
 
 
read_input.F90
read_input.F90
 
 
run_matlantis.py
run_matlantis.py
 
 
run_molcas.py
run_molcas.py
 
 
run_pimd.sh
run_pimd.sh
 
 
set_each_exe.F90
set_each_exe.F90
 
 
set_pallarel.F90
set_pallarel.F90
 
 
utility.F90
utility.F90
 
 

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PIMDkk

経路積分分子動力学プログラム

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New PIMD Program

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