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Name Date Size #Lines LOC

..13-Oct-2020-

GNUmakefileH A D13-Oct-2020832 2920

READMEH A D13-Oct-2020223 107

qmd_cavity.FH A D13-Oct-20202.7 KiB8346

qmd_civecs_read.FH A D13-Oct-20206.4 KiB235161

qmd_common.fhH A D13-Oct-20201.4 KiB5251

qmd_coords_vels.FH A D13-Oct-20203.9 KiB12669

qmd_coup.FH A D13-Oct-202019.5 KiB623393

qmd_driver.FH A D13-Oct-202018.2 KiB499329

qmd_elec_prop.FH A D13-Oct-202013.4 KiB417283

qmd_energy.FH A D13-Oct-20201,022 3919

qmd_fix_momentum.FH A D13-Oct-20206 KiB185147

qmd_freeze_inactive.FH A D13-Oct-2020907 4022

qmd_gamdev.FH A D13-Oct-2020682 3427

qmd_gasdev.FH A D13-Oct-2020595 3223

qmd_geom_store.FH A D13-Oct-2020848 3614

qmd_gradient.FH A D13-Oct-20201 KiB4322

qmd_init.FH A D13-Oct-20207.9 KiB235161

qmd_input.FH A D13-Oct-202011.9 KiB328215

qmd_kinetic.FH A D13-Oct-2020486 2814

qmd_main.FH A D13-Oct-20205.6 KiB205152

qmd_move_civecs.FH A D13-Oct-20201.4 KiB5130

qmd_namd_init.FH A D13-Oct-20208.5 KiB224150

qmd_namd_input.FH A D13-Oct-20204.1 KiB14985

qmd_nucl_dt.FH A D13-Oct-2020999 4125

qmd_nucl_dt2.FH A D13-Oct-20201.1 KiB4428

qmd_nucl_pos.FH A D13-Oct-2020673 3117

qmd_nucl_step.FH A D13-Oct-20201.8 KiB7140

qmd_nucl_vel.FH A D13-Oct-2020889 4021

qmd_property.FH A D13-Oct-20201.2 KiB6427

qmd_ran1.FH A D13-Oct-2020847 3628

qmd_randomize.FH A D13-Oct-2020699 3617

qmd_read_rst.FH A D13-Oct-20202.3 KiB8444

qmd_set_den.FH A D13-Oct-2020634 3616

qmd_start.FH A D13-Oct-20204.2 KiB173122

qmd_sumno.FH A D13-Oct-2020688 2818

qmd_tddft_enmo.FH A D13-Oct-20204.9 KiB184114

qmd_tdks_enmo.FH A D13-Oct-20208.6 KiB311204

qmd_thermostat.FH A D13-Oct-20207.4 KiB330179

qmd_write_rst.FH A D13-Oct-20202.1 KiB8655

qmd_write_trj.FH A D13-Oct-20201.7 KiB7040

task_qmd.FH A D13-Oct-20201.1 KiB5424

README

1NOTE: routines in qmd_main are from the old routines called via nwmd.
2Not used in current qmd module
3
4== QMD TODO items ==
5
6* Applying constraints (Rattle, Shake)
7* Simulated annealing
8* CPMD style dynamics
9* Metadynamics
10