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mohanchenmohanchen
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add an output wave function test in TDDFT
1 parent 5f70933 commit b5fbc23

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6 files changed

+109
-2
lines changed

6 files changed

+109
-2
lines changed

‎tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT‎ renamed to ‎tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT‎

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Original file line numberDiff line numberDiff line change
@@ -33,3 +33,5 @@ force_thr_ev 1e-3
3333
md_type nve
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md_dt 0.01
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init_vel 1
36+
out_wfc_lcao 1
37+
out_app_flag 0

‎tests/05_rtTDDFT/02_NO_CH_TDDFT/KPT‎ renamed to ‎tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/KPT‎

File renamed without changes.

‎tests/05_rtTDDFT/02_NO_CH_TDDFT/STRU‎ renamed to ‎tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/STRU‎

File renamed without changes.

‎tests/05_rtTDDFT/02_NO_CH_TDDFT/result.ref‎ renamed to ‎tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/result.ref‎

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -2,4 +2,5 @@ etotref -323.5397668883450
22
etotperatomref -107.8465889628
33
totalforceref 19.372571
44
totalstressref 328.906753
5-
totaltimeref 2.06
5+
Compare_wfc_lcao_pass 1
6+
totaltimeref 2.05

‎tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/wfs1k1g3_nao.txt.ref‎

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‎tests/05_rtTDDFT/CASES_CPU.txt‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,5 @@
11
01_NO_KP_ocp_TDDFT
2-
02_NO_CH_TDDFT
2+
02_NO_CH_OW_TDDFT
33
03_NO_CO_TDDFT
44
04_NO_CO_ocp_TDDFT
55
05_NO_cur_TDDFT

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