fix bug issue:597 (#598)

robinzyb · web-flow · commit c6ce120f3fb5 · 2021-11-25T13:38:28.000+08:00
* fix bug issue:597

* fix energies mismatch bug for dpdata cp2k unittest

* fix issue 597
diff --git a/tests/generator/out_data_post_fp_cp2k/02.fp/task.000.000000/output b/tests/generator/out_data_post_fp_cp2k/02.fp/task.000.000000/output
@@ -877,7 +877,7 @@
 
   Total energy:                                               -31.04389446913810
 
- *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
+  *** SCF run converged in    29 steps ***
 
 
  !-----------------------------------------------------------------------------!
diff --git a/tests/generator/out_data_post_fp_cp2k/orig/energy.raw b/tests/generator/out_data_post_fp_cp2k/orig/energy.raw
@@ -1 +1 @@
--8.447581865210245269e+02
+-8.447582606992446017e+02
diff --git a/tests/generator/out_data_post_fp_cp2k/orig/force.raw b/tests/generator/out_data_post_fp_cp2k/orig/force.raw
@@ -1 +1 @@
-6.917655894184945309e-01 7.553510274301609151e-01 2.274964525840567742e+00 -3.209682908751355646e-01 2.775192185863639693e-01 9.094058723076186013e-01 -6.332575659257858036e-02 -6.449617417274867703e-01 -8.145295946268114040e-01 -1.756150875299649639e-01 -3.121818029385921012e-01 -2.260577661002467487e+00 1.112470571386751095e+00 1.688658903147764123e+00 -1.721519658405964881e+00 -1.208800036573186576e+00 -1.778025306758221902e+00 1.601097413955125504e+00
+6.917656471387700901e-01 7.553510904559461725e-01 2.274964715661485837e+00 -3.209683176564304130e-01 2.775192417423087421e-01 9.094059481875964579e-01 -6.332576187642065257e-02 -6.449617955424929994e-01 -8.145296625904011600e-01 -1.756151021831240944e-01 -3.121818289867506202e-01 -2.260577849622959601e+00 1.112470664210258198e+00 1.688659044047888358e+00 -1.721519802047959624e+00 -1.208800137434334454e+00 -1.778025455114995435e+00 1.601097547549200639e+00
diff --git a/tests/generator/out_data_post_fp_cp2k/orig/type_map.raw b/tests/generator/out_data_post_fp_cp2k/orig/type_map.raw
@@ -1 +1,3 @@
-C H N
+C
+H
+N

Original file line number	Diff line number	Diff line change
`@@ -1 +1 @@`
`1`		`--8.447581865210245269e+02`
	`1`	`+-8.447582606992446017e+02`
Original file line number	Diff line number	Diff line change
`@@ -1 +1 @@`
`1`		`-6.917655894184945309e-01 7.553510274301609151e-01 2.274964525840567742e+00 -3.209682908751355646e-01 2.775192185863639693e-01 9.094058723076186013e-01 -6.332575659257858036e-02 -6.449617417274867703e-01 -8.145295946268114040e-01 -1.756150875299649639e-01 -3.121818029385921012e-01 -2.260577661002467487e+00 1.112470571386751095e+00 1.688658903147764123e+00 -1.721519658405964881e+00 -1.208800036573186576e+00 -1.778025306758221902e+00 1.601097413955125504e+00`
	`1`	`+6.917656471387700901e-01 7.553510904559461725e-01 2.274964715661485837e+00 -3.209683176564304130e-01 2.775192417423087421e-01 9.094059481875964579e-01 -6.332576187642065257e-02 -6.449617955424929994e-01 -8.145296625904011600e-01 -1.756151021831240944e-01 -3.121818289867506202e-01 -2.260577849622959601e+00 1.112470664210258198e+00 1.688659044047888358e+00 -1.721519802047959624e+00 -1.208800137434334454e+00 -1.778025455114995435e+00 1.601097547549200639e+00`
-Original file line number
+Diff line change
@@ @@ -1 +1,3 @@ @@
 -C H N
 +C
 +H
 +N