Skip to content

Commit 8f9627e

Browse files
hongriTianqihongriTianqi
committed
add LOWF files
1 parent ffd443a commit 8f9627e

File tree

3 files changed

+70
-0
lines changed

3 files changed

+70
-0
lines changed

‎tests/integrate/212_NO_wfc_ienvelope/LOWF_K_1.dat‎

Lines changed: 24 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,24 @@
1+
1 (index of k points)
2+
0 0 0
3+
4 (number of bands)
4+
10 (number of orbitals)
5+
1 (band)
6+
-7.5593725893891494660437047e-01 (Ry)
7+
1.0000000000000000000000000e+00 (Occupations)
8+
-5.3736017443646777458354791e-01 0.0000000000000000000000000e+00 -3.6695563502332786964821310e-02 0.0000000000000000000000000e+00 -1.5475695611589393094198464e-02 0.0000000000000000000000000e+00 9.8490663228921309135379998e-16 0.0000000000000000000000000e+00 -2.9603419336632403585849647e-17 0.0000000000000000000000000e+00
9+
-5.3736017443647621227853506e-01 0.0000000000000000000000000e+00 -3.6695563502332877170442060e-02 0.0000000000000000000000000e+00 1.5475695611592040282222804e-02 0.0000000000000000000000000e+00 -1.1033219549102167746953843e-15 0.0000000000000000000000000e+00 -5.0203007795408572226068900e-17 0.0000000000000000000000000e+00
10+
2 (band)
11+
3.0627950051138735920730483e-01 (Ry)
12+
0.0000000000000000000000000e+00 (Occupations)
13+
1.8667359890781245468360794e+00 0.0000000000000000000000000e+00 -5.9973120928189738165769995e-01 0.0000000000000000000000000e+00 6.2395038037293779065173283e-02 0.0000000000000000000000000e+00 -2.7089838336360316801688130e-15 0.0000000000000000000000000e+00 1.7952853350772577652387095e-16 0.0000000000000000000000000e+00
14+
-1.8667359890781241027468695e+00 0.0000000000000000000000000e+00 5.9973120928188861089580541e-01 0.0000000000000000000000000e+00 6.2395038037291732091471630e-02 0.0000000000000000000000000e+00 -1.4784720496096053273575508e-15 0.0000000000000000000000000e+00 -2.3024879169274533816859760e-16 0.0000000000000000000000000e+00
15+
3 (band)
16+
7.0435531789708671901450998e-01 (Ry)
17+
0.0000000000000000000000000e+00 (Occupations)
18+
3.7886450798233099745981889e-02 0.0000000000000000000000000e+00 5.6081853253285685045881337e-01 0.0000000000000000000000000e+00 2.0938990525241646389886796e-02 0.0000000000000000000000000e+00 5.2793854309356135064560774e-16 0.0000000000000000000000000e+00 6.7294008506417598401536083e-17 0.0000000000000000000000000e+00
19+
3.7886450798210520585218575e-02 0.0000000000000000000000000e+00 5.6081853253286306770775127e-01 0.0000000000000000000000000e+00 -2.0938990525243783569209199e-02 0.0000000000000000000000000e+00 1.9690195071777447834138917e-16 0.0000000000000000000000000e+00 -7.1040392361023737796402720e-18 0.0000000000000000000000000e+00
20+
4 (band)
21+
1.6354743046475446188736669e+00 (Ry)
22+
0.0000000000000000000000000e+00 (Occupations)
23+
-1.1204855304858836184678239e+00 0.0000000000000000000000000e+00 7.9428137521808817034241201e-01 0.0000000000000000000000000e+00 -6.7522317795139374929647147e-01 0.0000000000000000000000000e+00 7.0733711575548433725722335e-15 0.0000000000000000000000000e+00 6.8044200358199883510429674e-17 0.0000000000000000000000000e+00
24+
1.1204855304858847286908485e+00 0.0000000000000000000000000e+00 -7.9428137521808916954313418e-01 0.0000000000000000000000000e+00 -6.7522317795139064067200252e-01 0.0000000000000000000000000e+00 3.9779274427697505925839097e-15 0.0000000000000000000000000e+00 3.7421845830998356939277548e-16 0.0000000000000000000000000e+00

‎tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.dat‎

Lines changed: 24 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,24 @@
1+
2 (index of k points)
2+
0.5 0 0
3+
4 (number of bands)
4+
10 (number of orbitals)
5+
1 (band)
6+
-7.5496826226932856052087573e-01 (Ry)
7+
1.0000000000000000000000000e+00 (Occupations)
8+
-5.3759047034886342508741564e-01 -6.3340820092652316509879711e-20 -3.7937698681180076487606811e-02 -4.4699545089332637436516969e-21 -1.5406922960561409904900465e-02 -1.8152984274333222648160262e-21 9.8517635621729523880777860e-16 -5.0148811792990304583839495e-20 -1.4017340041644282440066492e-16 0.0000000000000000000000000e+00
9+
-5.3759047034886664473418705e-01 -6.3340820092650234098127342e-20 -3.7937698681180853643724049e-02 -4.4699545089267389036487006e-21 1.5406922960562119406802140e-02 1.8152984274294075865091438e-21 -1.4721212981142902367583195e-15 -5.0148811792995907836271447e-20 -5.5300295753478030813532555e-17 0.0000000000000000000000000e+00
10+
2 (band)
11+
3.1310237412030444970056919e-01 (Ry)
12+
0.0000000000000000000000000e+00 (Occupations)
13+
-1.8581848360365018635320666e+00 -4.3951403849482343081508617e-19 5.9532504535944108514655682e-01 1.4081145741193790910990518e-19 -5.3326576992262626764063072e-02 -1.2613265784134932756120598e-20 2.8364122848006247319585199e-15 -1.0678926651891845661401814e-19 -6.5283640405444166809639413e-17 0.0000000000000000000000000e+00
14+
1.8581848360365016414874617e+00 4.3951403849482574193101944e-19 -5.9532504535943264745156966e-01 -1.4081145741191157201791569e-19 -5.3326576992260892040587095e-02 -1.2613265784134075115442238e-20 1.6669559797707656071914198e-15 1.0678926651890632325536850e-19 2.2845803520078332062400512e-16 0.0000000000000000000000000e+00
15+
3 (band)
16+
7.3908347521212247599464717e-01 (Ry)
17+
0.0000000000000000000000000e+00 (Occupations)
18+
3.5003997769686559515811553e-02 6.4102813141503637129947025e-19 5.6398946321240572832067528e-01 1.0328337755007345847679850e-17 2.3258935207982864984410654e-02 4.2594082747856061186425411e-19 4.9892806442129564050789635e-16 -1.5553874174858431863681153e-18 7.1889497864744949515509824e-19 8.8296854794942688168981122e-34
19+
3.5003997769666790607079321e-02 6.4102813141478340040127498e-19 5.6398946321241028023507624e-01 1.0328337755007410558925981e-17 -2.3258935207985685644782592e-02 -4.2594082747859970824212518e-19 2.5839887348298638422729077e-16 -1.5553874174858549345407761e-18 -6.3188819944999422311376526e-18 0.0000000000000000000000000e+00
20+
4 (band)
21+
1.6929954920479892699347602e+00 (Ry)
22+
0.0000000000000000000000000e+00 (Occupations)
23+
1.1613594119994694597863827e+00 2.1489781989365526153626223e-18 -8.2904439382709127492887546e-01 -1.5340628490000472550894677e-18 6.6959047937759552659997553e-01 1.2390094982918181001086797e-18 -1.1879832824192870547021058e-14 1.0861119624086412962997777e-18 -7.9377898593917648985330955e-17 1.1772913972659025089197483e-33
24+
-1.1613594119994705700094073e+00 -2.1489781989365610894543776e-18 8.2904439382709260719650501e-01 1.5340628490001618479211588e-18 6.6959047937759152979708688e-01 1.2390094982917878630085528e-18 -8.8410525563222167578902913e-15 -1.0861119624087058149529147e-18 -4.0789985605959521494402890e-16 0.0000000000000000000000000e+00

‎tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.dat‎

Lines changed: 22 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,22 @@
1+
4 (number of bands)
2+
10 (number of orbitals)
3+
1 (band)
4+
-7.57096415e-01 (Ry)
5+
2.00000000e+00 (Occupations)
6+
-5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16
7+
-5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17
8+
2 (band)
9+
3.05607270e-01 (Ry)
10+
0.00000000e+00 (Occupations)
11+
1.86655079e+00 -5.99493369e-01 6.23278504e-02 -6.10257790e-16 -1.07130366e-15
12+
-1.86655079e+00 5.99493369e-01 6.23278504e-02 -9.70034830e-16 3.67511274e-16
13+
3 (band)
14+
7.03394915e-01 (Ry)
15+
0.00000000e+00 (Occupations)
16+
3.77198799e-02 5.60791988e-01 2.09803877e-02 4.76540590e-17 -1.21321449e-16
17+
3.77198799e-02 5.60791988e-01 -2.09803877e-02 -8.28199028e-16 8.17735629e-17
18+
4 (band)
19+
1.63463390e+00 (Ry)
20+
0.00000000e+00 (Occupations)
21+
1.12080703e+00 -7.94507151e-01 6.75140264e-01 -8.64606026e-16 -1.08079951e-15
22+
-1.12080703e+00 7.94507151e-01 6.75140264e-01 -2.39467947e-15 1.47720374e-16

0 commit comments

Comments
 (0)