Skip to content

Add TDOFDFT example and kinetic energy post-processing tool #7490

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
mohanchen merged 6 commits into from
Jun 19, 2026
Merged

Add TDOFDFT example and kinetic energy post-processing tool #7490

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
6 commits
Select commit Hold shift + click to select a range
6d5d130
Fix: change kF_r type from complex to double in cal_CD_potential
lyb9812 Jun 1, 2026
178eb2f
Fix: guard against division by zero in cal_CD_potential
lyb9812 Jun 1, 2026
be32993
Merge remote-tracking branch 'origin/develop' into develop
lyb9812 Jun 18, 2026
9097e56
Add TDOFDFT example and kinetic energy post-processing tool
lyb9812 Jun 19, 2026
f9df516
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
lyb9812 Jun 19, 2026
322fe98
Update TDOFDFT README: refine description and terminology
lyb9812 Jun 19, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
29 changes: 29 additions & 0 deletions examples/35_tdofdft/01_Al_proton_ESP/01_gs/INPUT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,29 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
esolver_type ofdft

symmetry 1
pseudo_dir ../../../tests/PP_ORB
pseudo_rcut 16
nspin 1
cal_force 1
test_force 1
cal_stress 1
test_stress 1

#Parameters (2.Iteration)
ecutwfc 44
scf_nmax 50

#OFDFT
of_kinetic tf+
of_method tn
of_conv energy
of_tole 2e-6

#Parameters (3.Basis)
basis_type pw

out_chg 1
4 changes: 4 additions & 0 deletions examples/35_tdofdft/01_Al_proton_ESP/01_gs/KPT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
1 1 1 0 0 0
273 changes: 273 additions & 0 deletions examples/35_tdofdft/01_Al_proton_ESP/01_gs/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,273 @@
ATOMIC_SPECIES
Al 26.981539 al.lda.lps blps

LATTICE_CONSTANT
30.613575 // add lattice constant

LATTICE_VECTORS
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000

ATOMIC_POSITIONS
Direct

Al
0
256
0 0 0 0 0 0
0 0.125 0.125 0 0 0
0.125 0 0.125 0 0 0
0.125 0.125 0 0 0 0
0 0 0.25 0 0 0
0 0.125 0.375 0 0 0
0.125 0 0.375 0 0 0
0.125 0.125 0.25 0 0 0
0 0 0.5 0 0 0
0 0.125 0.625 0 0 0
0.125 0 0.625 0 0 0
0.125 0.125 0.5 0 0 0
0 0 0.75 0 0 0
0 0.125 0.875 0 0 0
0.125 0 0.875 0 0 0
0.125 0.125 0.75 0 0 0
0 0.25 0 0 0 0
0 0.375 0.125 0 0 0
0.125 0.25 0.125 0 0 0
0.125 0.375 0 0 0 0
0 0.25 0.25 0 0 0
0 0.375 0.375 0 0 0
0.125 0.25 0.375 0 0 0
0.125 0.375 0.25 0 0 0
0 0.25 0.5 0 0 0
0 0.375 0.625 0 0 0
0.125 0.25 0.625 0 0 0
0.125 0.375 0.5 0 0 0
0 0.25 0.75 0 0 0
0 0.375 0.875 0 0 0
0.125 0.25 0.875 0 0 0
0.125 0.375 0.75 0 0 0
0.25 0 0 0 0 0
0.25 0.125 0.125 0 0 0
0.375 0 0.125 0 0 0
0.375 0.125 0 0 0 0
0.25 0 0.25 0 0 0
0.25 0.125 0.375 0 0 0
0.375 0 0.375 0 0 0
0.375 0.125 0.25 0 0 0
0.25 0 0.5 0 0 0
0.25 0.125 0.625 0 0 0
0.375 0 0.625 0 0 0
0.375 0.125 0.5 0 0 0
0.25 0 0.75 0 0 0
0.25 0.125 0.875 0 0 0
0.375 0 0.875 0 0 0
0.375 0.125 0.75 0 0 0
0.25 0.25 0 0 0 0
0.25 0.375 0.125 0 0 0
0.375 0.25 0.125 0 0 0
0.375 0.375 0 0 0 0
0.25 0.25 0.25 0 0 0
0.25 0.375 0.375 0 0 0
0.375 0.25 0.375 0 0 0
0.375 0.375 0.25 0 0 0
0.25 0.25 0.5 0 0 0
0.25 0.375 0.625 0 0 0
0.375 0.25 0.625 0 0 0
0.375 0.375 0.5 0 0 0
0.25 0.25 0.75 0 0 0
0.25 0.375 0.875 0 0 0
0.375 0.25 0.875 0 0 0
0.375 0.375 0.75 0 0 0
0.5 0 0 0 0 0
0.5 0.125 0.125 0 0 0
0.625 0 0.125 0 0 0
0.625 0.125 0 0 0 0
0.5 0 0.25 0 0 0
0.5 0.125 0.375 0 0 0
0.625 0 0.375 0 0 0
0.625 0.125 0.25 0 0 0
0.5 0 0.5 0 0 0
0.5 0.125 0.625 0 0 0
0.625 0 0.625 0 0 0
0.625 0.125 0.5 0 0 0
0.5 0 0.75 0 0 0
0.5 0.125 0.875 0 0 0
0.625 0 0.875 0 0 0
0.625 0.125 0.75 0 0 0
0.5 0.25 0 0 0 0
0.5 0.375 0.125 0 0 0
0.625 0.25 0.125 0 0 0
0.625 0.375 0 0 0 0
0.5 0.25 0.25 0 0 0
0.5 0.375 0.375 0 0 0
0.625 0.25 0.375 0 0 0
0.625 0.375 0.25 0 0 0
0.5 0.25 0.5 0 0 0
0.5 0.375 0.625 0 0 0
0.625 0.25 0.625 0 0 0
0.625 0.375 0.5 0 0 0
0.5 0.25 0.75 0 0 0
0.5 0.375 0.875 0 0 0
0.625 0.25 0.875 0 0 0
0.625 0.375 0.75 0 0 0
0.75 0 0 0 0 0
0.75 0.125 0.125 0 0 0
0.875 0 0.125 0 0 0
0.875 0.125 0 0 0 0
0.75 0 0.25 0 0 0
0.75 0.125 0.375 0 0 0
0.875 0 0.375 0 0 0
0.875 0.125 0.25 0 0 0
0.75 0 0.5 0 0 0
0.75 0.125 0.625 0 0 0
0.875 0 0.625 0 0 0
0.875 0.125 0.5 0 0 0
0.75 0 0.75 0 0 0
0.75 0.125 0.875 0 0 0
0.875 0 0.875 0 0 0
0.875 0.125 0.75 0 0 0
0.75 0.25 0 0 0 0
0.75 0.375 0.125 0 0 0
0.875 0.25 0.125 0 0 0
0.875 0.375 0 0 0 0
0.75 0.25 0.25 0 0 0
0.75 0.375 0.375 0 0 0
0.875 0.25 0.375 0 0 0
0.875 0.375 0.25 0 0 0
0.75 0.25 0.5 0 0 0
0.75 0.375 0.625 0 0 0
0.875 0.25 0.625 0 0 0
0.875 0.375 0.5 0 0 0
0.75 0.25 0.75 0 0 0
0.75 0.375 0.875 0 0 0
0.875 0.25 0.875 0 0 0
0.875 0.375 0.75 0 0 0
0 0.5 0 0 0 0
0 0.625 0.125 0 0 0
0.125 0.5 0.125 0 0 0
0.125 0.625 0 0 0 0
0 0.5 0.25 0 0 0
0 0.625 0.375 0 0 0
0.125 0.5 0.375 0 0 0
0.125 0.625 0.25 0 0 0
0 0.5 0.5 0 0 0
0 0.625 0.625 0 0 0
0.125 0.5 0.625 0 0 0
0.125 0.625 0.5 0 0 0
0 0.5 0.75 0 0 0
0 0.625 0.875 0 0 0
0.125 0.5 0.875 0 0 0
0.125 0.625 0.75 0 0 0
0 0.75 0 0 0 0
0 0.875 0.125 0 0 0
0.125 0.75 0.125 0 0 0
0.125 0.875 0 0 0 0
0 0.75 0.25 0 0 0
0 0.875 0.375 0 0 0
0.125 0.75 0.375 0 0 0
0.125 0.875 0.25 0 0 0
0 0.75 0.5 0 0 0
0 0.875 0.625 0 0 0
0.125 0.75 0.625 0 0 0
0.125 0.875 0.5 0 0 0
0 0.75 0.75 0 0 0
0 0.875 0.875 0 0 0
0.125 0.75 0.875 0 0 0
0.125 0.875 0.75 0 0 0
0.25 0.5 0 0 0 0
0.25 0.625 0.125 0 0 0
0.375 0.5 0.125 0 0 0
0.375 0.625 0 0 0 0
0.25 0.5 0.25 0 0 0
0.25 0.625 0.375 0 0 0
0.375 0.5 0.375 0 0 0
0.375 0.625 0.25 0 0 0
0.25 0.5 0.5 0 0 0
0.25 0.625 0.625 0 0 0
0.375 0.5 0.625 0 0 0
0.375 0.625 0.5 0 0 0
0.25 0.5 0.75 0 0 0
0.25 0.625 0.875 0 0 0
0.375 0.5 0.875 0 0 0
0.375 0.625 0.75 0 0 0
0.25 0.75 0 0 0 0
0.25 0.875 0.125 0 0 0
0.375 0.75 0.125 0 0 0
0.375 0.875 0 0 0 0
0.25 0.75 0.25 0 0 0
0.25 0.875 0.375 0 0 0
0.375 0.75 0.375 0 0 0
0.375 0.875 0.25 0 0 0
0.25 0.75 0.5 0 0 0
0.25 0.875 0.625 0 0 0
0.375 0.75 0.625 0 0 0
0.375 0.875 0.5 0 0 0
0.25 0.75 0.75 0 0 0
0.25 0.875 0.875 0 0 0
0.375 0.75 0.875 0 0 0
0.375 0.875 0.75 0 0 0
0.5 0.5 0 0 0 0
0.5 0.625 0.125 0 0 0
0.625 0.5 0.125 0 0 0
0.625 0.625 0 0 0 0
0.5 0.5 0.25 0 0 0
0.5 0.625 0.375 0 0 0
0.625 0.5 0.375 0 0 0
0.625 0.625 0.25 0 0 0
0.5 0.5 0.5 0 0 0
0.5 0.625 0.625 0 0 0
0.625 0.5 0.625 0 0 0
0.625 0.625 0.5 0 0 0
0.5 0.5 0.75 0 0 0
0.5 0.625 0.875 0 0 0
0.625 0.5 0.875 0 0 0
0.625 0.625 0.75 0 0 0
0.5 0.75 0 0 0 0
0.5 0.875 0.125 0 0 0
0.625 0.75 0.125 0 0 0
0.625 0.875 0 0 0 0
0.5 0.75 0.25 0 0 0
0.5 0.875 0.375 0 0 0
0.625 0.75 0.375 0 0 0
0.625 0.875 0.25 0 0 0
0.5 0.75 0.5 0 0 0
0.5 0.875 0.625 0 0 0
0.625 0.75 0.625 0 0 0
0.625 0.875 0.5 0 0 0
0.5 0.75 0.75 0 0 0
0.5 0.875 0.875 0 0 0
0.625 0.75 0.875 0 0 0
0.625 0.875 0.75 0 0 0
0.75 0.5 0 0 0 0
0.75 0.625 0.125 0 0 0
0.875 0.5 0.125 0 0 0
0.875 0.625 0 0 0 0
0.75 0.5 0.25 0 0 0
0.75 0.625 0.375 0 0 0
0.875 0.5 0.375 0 0 0
0.875 0.625 0.25 0 0 0
0.75 0.5 0.5 0 0 0
0.75 0.625 0.625 0 0 0
0.875 0.5 0.625 0 0 0
0.875 0.625 0.5 0 0 0
0.75 0.5 0.75 0 0 0
0.75 0.625 0.875 0 0 0
0.875 0.5 0.875 0 0 0
0.875 0.625 0.75 0 0 0
0.75 0.75 0 0 0 0
0.75 0.875 0.125 0 0 0
0.875 0.75 0.125 0 0 0
0.875 0.875 0 0 0 0
0.75 0.75 0.25 0 0 0
0.75 0.875 0.375 0 0 0
0.875 0.75 0.375 0 0 0
0.875 0.875 0.25 0 0 0
0.75 0.75 0.5 0 0 0
0.75 0.875 0.625 0 0 0
0.875 0.75 0.625 0 0 0
0.875 0.875 0.5 0 0 0
0.75 0.75 0.75 0 0 0
0.75 0.875 0.875 0 0 0
0.875 0.75 0.875 0 0 0
0.875 0.875 0.75 0 0 0
18 changes: 18 additions & 0 deletions examples/35_tdofdft/01_Al_proton_ESP/01_gs/run.sh
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
#!/bin/bash

ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../../../SETENV)

OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee relax.output

if [[ ! -f scf.output ]] ||
[[ ! -f OUT.ABACUS/running_scf.log ]] ||
[[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]]
then
echo "job failed!"
exit 1
else
echo "job succeeded!"
exit 0
fi
43 changes: 43 additions & 0 deletions examples/35_tdofdft/01_Al_proton_ESP/02_td/INPUT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,43 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation md
esolver_type tdofdft

symmetry 1
pseudo_dir ../../../tests/PP_ORB
pseudo_rcut 16
nspin 1
cal_force 1
test_force 1
cal_stress 1
test_stress 1

#Parameters (2.Iteration)
ecutwfc 44
scf_nmax 50

#OFDFT
of_kinetic tf+
of_method tn
of_conv energy
of_tole 2e-6
of_cd 1
of_mcd_alpha 2.0

#Parameters (3.Basis)
basis_type pw

init_vel 1
init_chg file
read_file_dir ./

md_restart 0
md_type nve
md_nstep 4500
md_dt 0.0005
md_dumpfreq 1

# Total charge: 256 Al * 3 valence electrons = 768
# (proton contributes +1 charge, no valence electrons)
nelec 768
4 changes: 4 additions & 0 deletions examples/35_tdofdft/01_Al_proton_ESP/02_td/KPT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
1 1 1 0 0 0
Loading
Loading