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mohanchenmohanchen
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move rt-TDDFT tests into a separate directory
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‎tests/integrate/506_NO_KP_MD_HSE/README‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
Molecular dynamics using HSE, gamma only
1+
Molecular dynamics using HSE, multi-k points

‎tests/integrate/tools/catch_properties.sh‎

Lines changed: 41 additions & 36 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,10 @@
11
#!/bin/bash
22

3+
# mohan add 2025-05-03
4+
# this compare script is used in different integrate tests
5+
COMPARE_SCRIPT="../../integrate/tools/CompareFile.py"
6+
7+
38
sum_file(){
49
line=`grep -vc '^$' $1`
510
inc=1
@@ -142,7 +147,7 @@ fi
142147
if ! test -z "$has_cond" && [ $has_cond == 1 ]; then
143148
onref=refOnsager.txt
144149
oncal=OUT.autotest/Onsager.txt
145-
python3 ../tools/CompareFile.py $onref $oncal 3 -com_type 0
150+
python3 $COMPARE_SCRIPT $onref $oncal 3 -com_type 0
146151
echo "CompareH_Failed $?" >>$1
147152
rm -f je-je.txt Chebycoef
148153
fi
@@ -153,7 +158,7 @@ fi
153158
if ! test -z "$out_dm1" && [ $out_dm1 == 1 ]; then
154159
dm1ref=refdata-DMR-sparse_SPIN0.csr
155160
dm1cal=OUT.autotest/data-DMR-sparse_SPIN0.csr
156-
python3 ../tools/CompareFile.py $dm1ref $dm1cal 8
161+
python3 $COMPARE_SCRIPT $dm1ref $dm1cal 8
157162
echo "CompareDM1_pass $?" >>$1
158163
fi
159164

@@ -163,7 +168,7 @@ fi
163168
if ! test -z "$out_pot" && [ $out_pot == 1 ]; then
164169
pot1ref=refSPIN1_POT.cube
165170
pot1cal=OUT.autotest/SPIN1_POT.cube
166-
python3 ../tools/CompareFile.py $pot1ref $pot1cal 3
171+
python3 $COMPARE_SCRIPT $pot1ref $pot1cal 3
167172
echo "ComparePot1_pass $?" >>$1
168173
fi
169174

@@ -173,7 +178,7 @@ fi
173178
if ! test -z "$out_pot" && [ $out_pot == 2 ]; then
174179
pot1ref=refElecStaticPot.cube
175180
pot1cal=OUT.autotest/ElecStaticPot.cube
176-
python3 ../tools/CompareFile.py $pot1ref $pot1cal 8
181+
python3 $COMPARE_SCRIPT $pot1ref $pot1cal 8
177182
echo "ComparePot_pass $?" >>$1
178183
fi
179184

@@ -184,7 +189,7 @@ fi
184189
if ! test -z "$out_elf" && [ $out_elf == 1 ]; then
185190
elf1ref=refELF.cube
186191
elf1cal=OUT.autotest/ELF.cube
187-
python3 ../tools/CompareFile.py $elf1ref $elf1cal 3
192+
python3 $COMPARE_SCRIPT $elf1ref $elf1cal 3
188193
echo "ComparePot1_pass $?" >>$1
189194
fi
190195

@@ -195,7 +200,7 @@ fi
195200
if ! test -z "$get_s" && [ $get_s == "get_S" ]; then
196201
sref=refSR.csr
197202
scal=OUT.autotest/SR.csr
198-
python3 ../tools/CompareFile.py $sref $scal 8
203+
python3 $COMPARE_SCRIPT $sref $scal 8
199204
echo "CompareS_pass $?" >>$1
200205
fi
201206

@@ -206,11 +211,11 @@ fi
206211
if ! test -z "$out_pband" && [ $out_pband == 1 ]; then
207212
#pbandref=refPBANDS_1
208213
#pbandcal=OUT.autotest/PBANDS_1
209-
#python3 ../tools/CompareFile.py $pbandref $pbandcal 8
214+
#python3 $COMPARE_SCRIPT $pbandref $pbandcal 8
210215
#echo "CompareProjBand_pass $?" >>$1
211216
orbref=refOrbital
212217
orbcal=OUT.autotest/Orbital
213-
python3 ../tools/CompareFile.py $orbref $orbcal 8
218+
python3 $COMPARE_SCRIPT $orbref $orbcal 8
214219
echo "CompareOrb_pass $?" >>$1
215220
fi
216221

@@ -227,11 +232,11 @@ if ! test -z "$toW90" && [ $toW90 == 1 ]; then
227232
eigcal=OUT.autotest/diamond.eig
228233
sed -i '1d' $amncal
229234
sed -i '1d' $mmncal
230-
python3 ../tools/CompareFile.py $amnref $amncal 1 -abs 8
235+
python3 $COMPARE_SCRIPT $amnref $amncal 1 -abs 8
231236
echo "CompareAMN_pass $?" >>$1
232-
python3 ../tools/CompareFile.py $mmnref $mmncal 1 -abs 8
237+
python3 $COMPARE_SCRIPT $mmnref $mmncal 1 -abs 8
233238
echo "CompareMMN_pass $?" >>$1
234-
python3 ../tools/CompareFile.py $eigref $eigcal 8
239+
python3 $COMPARE_SCRIPT $eigref $eigcal 8
235240
echo "CompareEIG_pass $?" >>$1
236241
fi
237242

@@ -243,7 +248,7 @@ fi
243248
if ! test -z "$has_band" && [ $has_band == 1 ]; then
244249
bandref=refBANDS_1.dat
245250
bandcal=OUT.autotest/BANDS_1.dat
246-
python3 ../tools/CompareFile.py $bandref $bandcal 8
251+
python3 $COMPARE_SCRIPT $bandref $bandcal 8
247252
echo "CompareBand_pass $?" >>$1
248253
fi
249254

@@ -265,9 +270,9 @@ if ! test -z "$has_hs" && [ $has_hs == 1 ]; then
265270
scal=OUT.autotest/data-1-S
266271
fi
267272

268-
python3 ../tools/CompareFile.py $href $hcal 6
273+
python3 $COMPARE_SCRIPT $href $hcal 6
269274
echo "CompareH_pass $?" >>$1
270-
python3 ../tools/CompareFile.py $sref $scal 8
275+
python3 $COMPARE_SCRIPT $sref $scal 8
271276
echo "CompareS_pass $?" >>$1
272277
fi
273278

@@ -284,9 +289,9 @@ if ! test -z "$has_xc" && [ $has_xc == 1 ]; then
284289
fi
285290
oeref=vxc_out.ref
286291
oecal=OUT.autotest/vxc_out.dat
287-
python3 ../tools/CompareFile.py $xcref $xccal 4
292+
python3 $COMPARE_SCRIPT $xcref $xccal 4
288293
echo "CompareVXC_pass $?" >>$1
289-
python3 ../tools/CompareFile.py $oeref $oecal 5
294+
python3 $COMPARE_SCRIPT $oeref $oecal 5
290295
echo "CompareOrbXC_pass $?" >>$1
291296
fi
292297

@@ -296,7 +301,7 @@ fi
296301
if ! test -z "$has_xc2" && [ $has_xc2 == 1 ]; then
297302
xc2ref=Vxc_R_spin0.ref
298303
xc2cal=OUT.autotest/Vxc_R_spin0.csr
299-
python3 ../tools/CompareFile.py $xc2ref $xc2cal 8
304+
python3 $COMPARE_SCRIPT $xc2ref $xc2cal 8
300305
echo "CompareVXC_R_pass $?" >>$1
301306
fi
302307

@@ -306,19 +311,19 @@ fi
306311
if ! test -z "$has_eband_separate" && [ $has_eband_separate == 1 ]; then
307312
ekref=kinetic_out.ref
308313
ekcal=OUT.autotest/kinetic_out.dat
309-
python3 ../tools/CompareFile.py $ekref $ekcal 4
314+
python3 $COMPARE_SCRIPT $ekref $ekcal 4
310315
echo "CompareOrbKinetic_pass $?" >>$1
311316
vlref=vpp_local_out.ref
312317
vlcal=OUT.autotest/vpp_local_out.dat
313-
python3 ../tools/CompareFile.py $vlref $vlcal 4
318+
python3 $COMPARE_SCRIPT $vlref $vlcal 4
314319
echo "CompareOrbVL_pass $?" >>$1
315320
vnlref=vpp_nonlocal_out.ref
316321
vnlcal=OUT.autotest/vpp_nonlocal_out.dat
317-
python3 ../tools/CompareFile.py $vnlref $vnlcal 4
322+
python3 $COMPARE_SCRIPT $vnlref $vnlcal 4
318323
echo "CompareOrbVNL_pass $?" >>$1
319324
vhref=vhartree_out.ref
320325
vhcal=OUT.autotest/vhartree_out.dat
321-
python3 ../tools/CompareFile.py $vhref $vhcal 4
326+
python3 $COMPARE_SCRIPT $vhref $vhcal 4
322327
echo "CompareOrbVHartree_pass $?" >>$1
323328
fi
324329

@@ -327,9 +332,9 @@ fi
327332
#-----------------------------------
328333
#echo $has_hs2
329334
if ! test -z "$has_hs2" && [ $has_hs2 == 1 ]; then
330-
#python3 ../tools/CompareFile.py data-HR-sparse_SPIN0.csr.ref OUT.autotest/data-HR-sparse_SPIN0.csr 8
335+
#python3 $COMPARE_SCRIPT data-HR-sparse_SPIN0.csr.ref OUT.autotest/data-HR-sparse_SPIN0.csr 8
331336
#echo "CompareHR_pass $?" >>$1
332-
python3 ../tools/CompareFile.py data-SR-sparse_SPIN0.csr.ref OUT.autotest/data-SR-sparse_SPIN0.csr 8
337+
python3 $COMPARE_SCRIPT data-SR-sparse_SPIN0.csr.ref OUT.autotest/data-SR-sparse_SPIN0.csr 8
333338
echo "CompareSR_pass $?" >>$1
334339
fi
335340

@@ -338,7 +343,7 @@ fi
338343
#-----------------------------------
339344
#echo $has_mat_r
340345
if ! test -z "$has_mat_r" && [ $has_mat_r == 1 ]; then
341-
python3 ../tools/CompareFile.py data-rR-sparse.csr.ref OUT.autotest/data-rR-sparse.csr 8
346+
python3 $COMPARE_SCRIPT data-rR-sparse.csr.ref OUT.autotest/data-rR-sparse.csr 8
342347
echo "ComparerR_pass $?" >>$1
343348
fi
344349

@@ -347,7 +352,7 @@ fi
347352
#-----------------------------------
348353
#echo $has_mat_t
349354
if ! test -z "$has_mat_t" && [ $has_mat_t == 1 ]; then
350-
python3 ../tools/CompareFile.py data-TR-sparse_SPIN0.csr.ref OUT.autotest/data-TR-sparse_SPIN0.csr 8
355+
python3 $COMPARE_SCRIPT data-TR-sparse_SPIN0.csr.ref OUT.autotest/data-TR-sparse_SPIN0.csr 8
351356
echo "ComparerTR_pass $?" >>$1
352357
fi
353358

@@ -356,11 +361,11 @@ fi
356361
#-----------------------------------
357362
#echo $has_mat_dh
358363
if ! test -z "$has_mat_dh" && [ $has_mat_dh == 1 ]; then
359-
python3 ../tools/CompareFile.py data-dHRx-sparse_SPIN0.csr.ref OUT.autotest/data-dHRx-sparse_SPIN0.csr 8
364+
python3 $COMPARE_SCRIPT data-dHRx-sparse_SPIN0.csr.ref OUT.autotest/data-dHRx-sparse_SPIN0.csr 8
360365
echo "ComparerdHRx_pass $?" >>$1
361-
python3 ../tools/CompareFile.py data-dHRy-sparse_SPIN0.csr.ref OUT.autotest/data-dHRy-sparse_SPIN0.csr 8
366+
python3 $COMPARE_SCRIPT data-dHRy-sparse_SPIN0.csr.ref OUT.autotest/data-dHRy-sparse_SPIN0.csr 8
362367
echo "ComparerdHRy_pass $?" >>$1
363-
python3 ../tools/CompareFile.py data-dHRz-sparse_SPIN0.csr.ref OUT.autotest/data-dHRz-sparse_SPIN0.csr 8
368+
python3 $COMPARE_SCRIPT data-dHRz-sparse_SPIN0.csr.ref OUT.autotest/data-dHRz-sparse_SPIN0.csr 8
364369
echo "ComparerdHRz_pass $?" >>$1
365370
fi
366371

@@ -370,9 +375,9 @@ fi
370375
#---------------------------------------
371376
if ! test -z "$has_scan" && [ $has_scan == "scan" ] && \
372377
! test -z "$out_chg" && [ $out_chg == 1 ]; then
373-
python3 ../tools/CompareFile.py SPIN1_CHG.cube.ref OUT.autotest/SPIN1_CHG.cube 8
378+
python3 $COMPARE_SCRIPT SPIN1_CHG.cube.ref OUT.autotest/SPIN1_CHG.cube 8
374379
echo "SPIN1_CHG.cube_pass $?" >>$1
375-
python3 ../tools/CompareFile.py SPIN1_TAU.cube.ref OUT.autotest/SPIN1_TAU.cube 8
380+
python3 $COMPARE_SCRIPT SPIN1_TAU.cube.ref OUT.autotest/SPIN1_TAU.cube 8
376381
echo "SPIN1_TAU.cube_pass $?" >>$1
377382
fi
378383

@@ -382,7 +387,7 @@ fi
382387
#---------------------------------------
383388
if ! test -z "$has_ldos" && [ $has_ldos == 1 ]; then
384389
stm_bias=$(get_input_key_value "stm_bias" "OUT.autotest/INPUT")
385-
python3 ../tools/CompareFile.py LDOS.cube.ref OUT.autotest/LDOS_"$stm_bias"eV.cube 8
390+
python3 $COMPARE_SCRIPT LDOS.cube.ref OUT.autotest/LDOS_"$stm_bias"eV.cube 8
386391
echo "LDOS.cube_pass $?" >> $1
387392
fi
388393

@@ -465,7 +470,7 @@ if ! test -z "$has_lowf" && [ $has_lowf == 1 ]; then
465470
wfc_ref="$wfc_name"_mod.txt.ref
466471
fi
467472

468-
python3 ../tools/CompareFile.py $wfc_cal $wfc_ref 8 -abs 1
473+
python3 $COMPARE_SCRIPT $wfc_cal $wfc_ref 8 -abs 1
469474
echo "Compare_wfc_lcao_pass $?" >>$1
470475
fi
471476

@@ -479,7 +484,7 @@ if ! test -z "$out_dm" && [ $out_dm == 1 ]; then
479484
echo "Can't find DM files"
480485
exit 1
481486
else
482-
python3 ../tools/CompareFile.py $dmref $dmfile 5
487+
python3 $COMPARE_SCRIPT $dmref $dmfile 5
483488
echo "DM_different $?" >>$1
484489
fi
485490
fi
@@ -488,7 +493,7 @@ fi
488493
# mulliken charge
489494
#--------------------------------------------
490495
if ! test -z "$out_mul" && [ $out_mul == 1 ]; then
491-
python3 ../tools/CompareFile.py mulliken.txt.ref OUT.autotest/mulliken.txt 3
496+
python3 $COMPARE_SCRIPT mulliken.txt.ref OUT.autotest/mulliken.txt 3
492497
echo "Compare_mulliken_pass $?" >>$1
493498
fi
494499

@@ -550,7 +555,7 @@ if ! test -z "$run_rpa" && [ $run_rpa == 1 ]; then
550555
echo "Etot_without_rpa $Etot_without_rpa" >> $1
551556
onref=refcoulomb_mat_0.txt
552557
oncal=coulomb_mat_0.txt
553-
python3 ../tools/CompareFile.py $onref $oncal 8
558+
python3 $COMPARE_SCRIPT $onref $oncal 8
554559
fi
555560

556561
#--------------------------------------------
@@ -577,7 +582,7 @@ fi
577582
if ! test -z "$out_current" && [ $out_current ]; then
578583
current1ref=refcurrent_total.dat
579584
current1cal=OUT.autotest/current_total.dat
580-
python3 ../tools/CompareFile.py $current1ref $current1cal 10
585+
python3 $COMPARE_SCRIPT $current1ref $current1cal 10
581586
echo "CompareCurrent_pass $?" >>$1
582587
fi
583588

‎tests/integrate/601_NO_KP_TDDFT/INPUT‎ renamed to ‎tests/rt-TDDFT/601_NO_KP_TDDFT/INPUT‎

File renamed without changes.

‎tests/integrate/601_NO_KP_TDDFT/KPT‎ renamed to ‎tests/rt-TDDFT/601_NO_KP_TDDFT/KPT‎

File renamed without changes.

‎tests/integrate/601_NO_KP_TDDFT/STRU‎ renamed to ‎tests/rt-TDDFT/601_NO_KP_TDDFT/STRU‎

File renamed without changes.

‎tests/integrate/601_NO_KP_TDDFT/result.ref‎ renamed to ‎tests/rt-TDDFT/601_NO_KP_TDDFT/result.ref‎

File renamed without changes.

‎tests/integrate/601_NO_TDDFT/INPUT‎ renamed to ‎tests/rt-TDDFT/601_NO_TDDFT/INPUT‎

File renamed without changes.

‎tests/integrate/601_NO_TDDFT/KPT‎ renamed to ‎tests/rt-TDDFT/601_NO_TDDFT/KPT‎

File renamed without changes.

‎tests/integrate/601_NO_TDDFT/STRU‎ renamed to ‎tests/rt-TDDFT/601_NO_TDDFT/STRU‎

File renamed without changes.

‎tests/integrate/601_NO_TDDFT/result.ref‎ renamed to ‎tests/rt-TDDFT/601_NO_TDDFT/result.ref‎

File renamed without changes.

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