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44 changes: 22 additions & 22 deletions test/interface/NaCl-abacus.out
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Original file line number Diff line number Diff line change
@@ -1,23 +1,23 @@

ABACUS v3.4.4

Atomic-orbital Based Ab-initio Computation at UStc
Atomic-orbital Based Ab-initio Computation at UStc

Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: unknown

Start Time is Wed Dec 27 21:30:14 2023

------------------------------------------------------------------------------------

READING GENERAL INFORMATION
global_out_dir = OUT.ABACUS/
global_in_card = INPUT
pseudo_dir =
orbital_dir =
pseudo_dir =
orbital_dir =
DRANK = 1
DSIZE = 10
DCOLOR = 1
Expand Down Expand Up @@ -68,7 +68,7 @@

TOTAL ATOM NUMBER = 64
DIRECT COORDINATES
atom x y z mag vx vy vz
atom x y z mag vx vy vz
taud_Na1 0.0009299634 0.0000000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na2 0.5000000000 0.0000000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na3 0.0000000000 0.5000000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
Expand Down Expand Up @@ -204,7 +204,7 @@ taud_Cl32 0.5000000000 0.5000000000 0.7500000000 +2.0000 0.0000
Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




Expand Down Expand Up @@ -501,9 +501,9 @@ mixing_ndim: 8
nRow_in_proc = 448
nCol_in_proc = 160
receiver_size is 802816 ; receiver_size of each process is:
86016 86016 86016 71680 71680 86016 86016 86016 71680 71680
86016 86016 86016 71680 71680 86016 86016 86016 71680 71680
sender_size is 709120 ; sender_size of each process is:
86016 86016 50912 86016 52480 86016 37152 86016 86016 52480
86016 86016 50912 86016 52480 86016 37152 86016 86016 52480

Warning_Memory_Consuming allocated: LOC::A2A_receiv 12.3 MB

Expand All @@ -520,7 +520,7 @@ eigenvalues were copied to ekb

Density error is 0.066745338659
------------------------------------------------------
Energy Rydberg eV
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3697.9497065022 -50313.1869258577
E_Harris -3699.9776863846 -50340.7790076874
Expand All @@ -535,7 +535,7 @@ eigenvalues were copied to ekb

Density error is 0.0304396377733
------------------------------------------------------
Energy Rydberg eV
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6044066481 -50322.0945783234
E_Harris -3707.8278349670 -50447.5857585552
Expand All @@ -550,7 +550,7 @@ eigenvalues were copied to ekb

Density error is 0.00944238363116
------------------------------------------------------
Energy Rydberg eV
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6383219192 -50322.5560192597
E_Harris -3705.1409344013 -50411.0286009018
Expand All @@ -565,7 +565,7 @@ eigenvalues were copied to ekb

Density error is 0.00242122997103
------------------------------------------------------
Energy Rydberg eV
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6385004277 -50322.5584479921
E_Harris -3699.6520006572 -50336.3478260382
Expand All @@ -580,7 +580,7 @@ eigenvalues were copied to ekb

Density error is 0.000109844390463
------------------------------------------------------
Energy Rydberg eV
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6386393107 -50322.5603375924
E_Harris -3698.8873363531 -50325.9440344449
Expand All @@ -595,7 +595,7 @@ eigenvalues were copied to ekb

Density error is 6.84992499544e-06
------------------------------------------------------
Energy Rydberg eV
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6386393756 -50322.5603384754
E_Harris -3698.6462832656 -50322.6643389343
Expand All @@ -610,7 +610,7 @@ eigenvalues were copied to ekb

Density error is 9.83954623706e-07
----------------------------------------------------------
Energy Rydberg eV
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -3698.6386393787 -50322.5603385169
E_KS(sigma->0) -3698.6386393787 -50322.5603385169
Expand Down Expand Up @@ -945,7 +945,7 @@ E_Fermi 0.0826552011 1.1245817049
correction force for each atom along direction 2 is 2.31640e-15
correction force for each atom along direction 3 is 1.75151e-16
------------------------------------------------------------------------------------------
TOTAL-FORCE (eV/Angstrom)
TOTAL-FORCE (eV/Angstrom)
------------------------------------------------------------------------------------------
Na1 -0.0185537138 0.0000000000 0.0000000000
Na2 0.0016310833 0.0000000000 0.0000000000
Expand Down Expand Up @@ -1162,4 +1162,4 @@ TwoCenterTable: Nonlocal 14.79

Start Time : Wed Dec 27 21:30:14 2023
Finish Time : Wed Dec 27 21:30:40 2023
Total Time : 0 h 0 mins 26 secs
Total Time : 0 h 0 mins 26 secs
11 changes: 6 additions & 5 deletions test/interface/test_abacus.py
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Expand Up @@ -49,14 +49,15 @@ def test_read_abacus_mag():

diff_mag = cell_ref.magnetic_moments - np.array([1] * 4 + [2] * 4)
assert (np.abs(diff_mag) < 1e-5).all()


def test_read_abacus_output():
"""Test of read abacus output"""
force = read_abacus_output('./NaCl-abacus.out')
assert(force.mean() < 1e-10)
assert(force[0][0] + 1.85537138e-02 < 1e-5)
force = read_abacus_output("./NaCl-abacus.out")
assert force.mean() < 1e-10
assert force[0][0] + 1.85537138e-02 < 1e-5


if __name__ == "__main__":
test_read_abacus_mag()
test_read_abacus_output()
test_read_abacus_output()

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