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NWChem/src/qmd
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edoapra 8c78bec2a6
fix util_print for qmd module
2023-06-20 15:55:24 -07:00
..
GNUmakefile code cleanup; force sign double flip moved to qmd_ext 2020-12-08 19:10:08 -08:00
qmd_cavity.F added capability to perform md within a spherical/ellipsoidal cavity 2015-10-26 01:23:52 +00:00
qmd_civecs_read.F reworked the civecs, trials read and write 2016-04-13 18:15:00 +00:00
qmd_common.fh Nose-Hoover chain with arbitrary number of oscillators 2022-04-27 23:16:54 -07:00
qmd_coords_vels.F changes pertaining to commit 867685284b in geom_input.F. no scaling applied to velocities in the qmd module if they are provided in the geometry block. 2017-12-28 09:58:39 -08:00
qmd_coup.F reduce output for NAMD HAM https://github.com/nwchemgit/nwchem/issues/671 2022-10-20 16:13:57 -07:00
qmd_driver.F print wall_time/ts 2023-02-03 19:08:10 -08:00
qmd_elec_prop.F enable property calculations from a qmd run, moved constants to util_params.fh 2016-09-14 00:05:09 +00:00
qmd_energy.F Added surface hopping non-adiabatic dynamics (DFT methods only) 2016-02-18 00:13:30 +00:00
qmd_ext.F dt_nucl is not an integer 2022-05-06 09:57:18 -07:00
qmd_ext.fh better handling of plumed input and output 2020-12-09 17:04:20 -08:00
qmd_fix_momentum.F stop when velocities=0 to avoid 1/(E_kin=0) 2021-11-29 12:45:47 -08:00
qmd_freeze_inactive.F fixed minor bug in removal of COM translations for linear molecules and added necessary parts to work with inactive atoms 2015-08-28 22:37:20 +00:00
qmd_gamdev.F same as 27006 from 6.5: several enhancements to existing experimental qmd module (from niri) 2015-04-23 00:59:53 +00:00
qmd_gasdev.F same as 27006 from 6.5: several enhancements to existing experimental qmd module (from niri) 2015-04-23 00:59:53 +00:00
qmd_geom_store.F HvD: Added SVN expansion of Id: tags. 2013-06-23 04:29:20 +00:00
qmd_gradient.F code cleanup; force sign double flip moved to qmd_ext 2020-12-08 19:10:08 -08:00
qmd_init.F Nose-Hoover chain with arbitrary number of oscillators 2022-04-27 23:16:54 -07:00
qmd_input.F dbl replaced by int for nnhos and nnhsy 2022-04-29 17:53:03 -07:00
qmd_kinetic.F enable property calculations from a qmd run, moved constants to util_params.fh 2016-09-14 00:05:09 +00:00
qmd_main.F moved constants.fh to nwmd_constants.fh 2015-09-05 06:27:28 +00:00
qmd_move_civecs.F Added surface hopping non-adiabatic dynamics (DFT methods only) 2016-02-18 00:13:30 +00:00
qmd_namd_init.F some enhancements and cleanup 2016-03-23 21:22:20 +00:00
qmd_namd_input.F some enhancements and cleanup 2016-03-23 21:22:20 +00:00
qmd_nucl_dt.F same as 27006 from 6.5: several enhancements to existing experimental qmd module (from niri) 2015-04-23 00:55:33 +00:00
qmd_nucl_dt2.F HvD: Added SVN expansion of Id: tags. 2013-06-23 04:29:20 +00:00
qmd_nucl_pos.F same as 27006 from 6.5: several enhancements to existing experimental qmd module (from niri) 2015-04-23 00:59:53 +00:00
qmd_nucl_step.F HvD: Added SVN expansion of Id: tags. 2013-06-23 04:29:20 +00:00
qmd_nucl_vel.F enable property calculations from a qmd run, moved constants to util_params.fh 2016-09-14 00:05:09 +00:00
qmd_property.F enable tddft spectroscopy calculations on the fly along a ground state qmd trajectory 2017-08-08 22:18:13 +00:00
qmd_ran1.F same as 27006 from 6.5: several enhancements to existing experimental qmd module (from niri) 2015-04-23 00:58:43 +00:00
qmd_randomize.F enable property calculations from a qmd run, moved constants to util_params.fh 2016-09-14 00:05:09 +00:00
qmd_read_rst.F couple bug fixes and cleaned up setting initial coordinates and velocities, also added ability to read initial velocities from input file 2016-03-03 20:20:58 +00:00
qmd_set_den.F Added surface hopping non-adiabatic dynamics (DFT methods only) 2016-02-18 00:13:30 +00:00
qmd_start.F moved constants.fh to nwmd_constants.fh 2015-09-05 06:27:28 +00:00
qmd_sumno.F same as 27006 from 6.5: several enhancements to existing experimental qmd module (from niri) 2015-04-23 00:59:53 +00:00
qmd_tddft_enmo.F Added surface hopping non-adiabatic dynamics (DFT methods only) 2016-02-18 00:13:30 +00:00
qmd_tdks_enmo.F Added surface hopping non-adiabatic dynamics (DFT methods only) 2016-02-18 00:13:30 +00:00
qmd_thermostat.F Nose-Hoover chain with arbitrary number of oscillators 2022-04-27 23:16:54 -07:00
qmd_write_rst.F Added surface hopping non-adiabatic dynamics (DFT methods only) 2016-02-18 00:13:30 +00:00
qmd_write_trj.F enable property calculations from a qmd run, moved constants to util_params.fh 2016-09-14 00:05:09 +00:00
README notes about Plumed interface 2020-12-09 17:31:09 -08:00
README_plumed.md added mention of BUILD_PLUMED 2022-05-04 16:50:03 -07:00
task_qmd.F fix util_print for qmd module 2023-06-20 15:55:24 -07:00

README 

NOTE: routines in qmd_main are from the old routines called via nwmd. 
Not used in current qmd module

== QMD TODO items ==

* Applying constraints (Rattle, Shake)
* Simulated annealing
* CPMD style dynamics
* Metadynamics

=== rough flow-chart ==
r: coordinates
g: forces
v:
m:

qmd_init
*qmd_ext_init
qmd_coords_vel(r,v,m)

qmd_gradient(g) -> * qmd_ext_gradient(r,g)

do istep_nucl =

  qmd_nucl_vel(m,v,g)  ! v update at dt/2

  qmd_nucl_post(m,r,v) ! r update at dt

  qmd_gradient(g)

  qmd_nucl_vel(m,v,g)  ! v update at dt/2

enddo

PLUMED Interface
=========
F=-gradient . Need to invert sign