Commit 3abb683b authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 68a973c2 f39fd84b
......@@ -197,7 +197,7 @@ CONTAINS
WRITE (fh, 207) kpts%ntet
207 FORMAT(' <tetraeder ntet="', i0, '">')
DO n = 1, kpts%ntet
208 FORMAT(' <tet vol="', f12.6, '">', i0, ' ', i0, ' ', i0, ' ', i0, '</tet>')
208 FORMAT(' <tet vol="', f20.13, '">', i0, ' ', i0, ' ', i0, ' ', i0, '</tet>')
WRITE (fh, 208) kpts%voltet(n), kpts%ntetra(:, n)
END DO
WRITE (fh, '(a)') ' </tetraeder>'
......
......@@ -105,7 +105,7 @@ MODULE m_hubbard1_io
CALL writeValue(input_iounit,"Np_max",18)
ELSE
CALL writeValue(input_iounit,"Np_min",MAX(0,n-hub1inp%n_occpm))
CALL writeValue(input_iounit,"Np_max",MIN(2*(2*l+1),hub1inp%n_occpm))
CALL writeValue(input_iounit,"Np_max",MIN(2*(2*l+1),n+hub1inp%n_occpm))
ENDIF
CALL comment(input_iounit,"Parameters for the case with bath states (only used when bath is present)",1)
CALL writeValue(input_iounit,"Nbath_exc",2)
......
......@@ -190,6 +190,7 @@ CONTAINS
! Initialize Green's function (start)
IF(gfinp%n>0) CALL gOnsite%init(gfinp,input,noco)
! Initialize Green's function (end)
IF(atoms%n_hia>0) CALL hub1data%init(atoms,hub1inp)
! Open/allocate eigenvector storage (start)
l_real=sym%invs.AND..NOT.noco%l_noco.AND..NOT.(noco%l_soc.AND.atoms%n_u+atoms%n_hia>0)
......
......@@ -8,7 +8,7 @@ jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_fileexists("$workdir/gfDOS.001");
$result+=jt::test_grepnumber("$workdir/out","Spin-Up trace:",": *([^ ]*)",4.0380,0.0005);
$result+=jt::test_grepnumber("$workdir/out","Spin-Down trace:",": *([^ ]*)",1.8762,0.0005);
$result+=jt::test_grepnumber("$workdir/out","Spin-Up trace:",": *([^ ]*)",4.0354,0.0005);
$result+=jt::test_grepnumber("$workdir/out","Spin-Down trace:",": *([^ ]*)",1.8764,0.0005);
jt::stageresult($workdir,$result,"1");
This diff is collapsed.
24 24 F ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
-1 0 0 0.00000
1 1 0 0.00000
0 0 1 0.50000
! 3
1 0 0 0.00000
-1 -1 0 0.00000
0 0 1 0.00000
! 4
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.50000
! 5
1 1 0 0.00000
0 -1 0 0.00000
0 0 1 0.50000
! 6
0 1 0 0.00000
-1 -1 0 0.00000
0 0 1 0.00000
! 7
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.50000
! 8
-1 -1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 9
1 1 0 0.00000
-1 0 0 0.00000
0 0 1 0.50000
! 10
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 11
-1 -1 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 12
0 -1 0 0.00000
1 1 0 0.00000
0 0 1 0.50000
! 13
1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.50000
! 14
-1 0 0 0.00000
1 1 0 0.00000
0 0 -1 0.00000
! 15
1 0 0 0.00000
-1 -1 0 0.00000
0 0 -1 0.50000
! 16
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 17
1 1 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 18
0 1 0 0.00000
-1 -1 0 0.00000
0 0 -1 0.50000
! 19
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 20
-1 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.50000
! 21
1 1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 22
0 1 0 0.00000
1 0 0 0.00000
0 0 -1 0.50000
! 23
-1 -1 0 0.00000
0 1 0 0.00000
0 0 -1 0.50000
! 24
0 -1 0 0.00000
1 1 0 0.00000
0 0 -1 0.00000
......@@ -14,7 +14,7 @@ $result+=jt::test_fileexists("$workdir/Hubbard1/hloc.cfg");
#test for one eigval file
$result+=jt::test_fileexists("$workdir/Hubbard1/eigval7part.dat");
#test density matrix
$result+=jt::test_grepnumber("$workdir/out","nmmp occupation distance:",": *([^ ]*)",7.00071244002505,0.00001);
$result+=jt::test_grepnumber("$workdir/out","nmmp element distance:",": *([^ ]*)",1.00011127013323,0.00001);
$result+=jt::test_grepnumber("$workdir/out","nmmp occupation distance:",": *([^ ]*)",7.00015383049998,0.00001);
$result+=jt::test_grepnumber("$workdir/out","nmmp element distance:",": *([^ ]*)",1.00023177097908,0.00001);
jt::stageresult($workdir,$result,"1");
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment