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

inpgen/set_inp.f90

@@ -427,7 +427,7 @@
       IF (kpts%specificationType.EQ.4) THEN
          DO i = 1, 3
             IF (kpts%kPointDensity(i).LE.0.0) THEN
-               CALL juDFT_error('Error: Nonpositive kpointDensity provided', calledby = 'kpoints')
+               CALL juDFT_error('Error: Nonpositive kpointDensity provided', calledby = 'set_inp')
             END IF
             recVecLength = SQRT(cell%bmat(i,1)**2 + cell%bmat(i,2)**2 + cell%bmat(i,3)**2)
             kpts%nkpt3(i) = CEILING(kpts%kPointDensity(i) * recVecLength)
@@ -502,9 +502,6 @@
 
       IF (ANY(kpts%nkpt3(:).NE.0)) THEN
          DO i = 1, 3
-            IF (kpts%kPointDensity(i).LE.0.0) THEN
-               CALL juDFT_error('Error: Nonpositive kpointDensity provided', calledby = 'kpoints')
-            END IF
             recVecLength = SQRT(cell%bmat(i,1)**2 + cell%bmat(i,2)**2 + cell%bmat(i,3)**2)
             kPointDen(i) = kpts%nkpt3(i) / recVecLength
          END DO

io/broyd_io.F90

@@ -223,7 +223,7 @@ SUBROUTINE readDeltaNVec(input,hybrid,vecLen,relIter,currentIter,deltaNVec)
    INTEGER,        INTENT(IN)  :: vecLen, relIter, currentIter
    REAL,           INTENT(OUT) :: deltaNVec(vecLen)
 
-   INTEGER             :: mode, npos
+   INTEGER             :: mode, npos, iter
    INTEGER*8           :: recLen
 
    CALL getIOMode(mode)
@@ -240,8 +240,11 @@ SUBROUTINE readDeltaNVec(input,hybrid,vecLen,relIter,currentIter,deltaNVec)
             recl=recLen,form='unformatted',status='unknown')
    ENDIF
 
-   npos=currentIter+relIter-1
-   IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
+   iter = currentIter+relIter
+   npos=iter-1
+   IF (iter.GT.1) npos = MOD(iter-2,input%maxiter)+1
+
+!   WRITE(1400,*) 'readDeltaNVec: iter,npos: ', iter, npos
 
    READ(59,rec=npos) deltaNVec(:vecLen)
 
@@ -274,7 +277,9 @@ SUBROUTINE writeDeltaNVec(input,hybrid,vecLen,currentIter,deltaNVec)
    ENDIF
 
    npos=currentIter-1
-   IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
+   IF (currentIter.GT.1) npos = MOD(currentIter-2,input%maxiter)+1
+
+!   WRITE(1500,*) 'writeDeltaNVec: iter,npos: ', currentIter, npos
 
    WRITE(59,rec=npos) deltaNVec(:vecLen)
 
@@ -289,7 +294,7 @@ SUBROUTINE readDeltaFVec(input,hybrid,vecLen,relIter,currentIter,deltaFVec)
    INTEGER,        INTENT(IN)  :: vecLen, relIter, currentIter
    REAL,           INTENT(OUT) :: deltaFVec(vecLen)
 
-   INTEGER             :: mode, npos
+   INTEGER             :: mode, npos, iter
    INTEGER*8           :: recLen
 
    CALL getIOMode(mode)
@@ -306,8 +311,11 @@ SUBROUTINE readDeltaFVec(input,hybrid,vecLen,relIter,currentIter,deltaFVec)
             recl=recLen,form='unformatted',status='unknown')
    ENDIF
 
-   npos=currentIter+relIter-1
-   IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
+   iter = currentIter+relIter
+   npos=iter-1
+   IF (iter.GT.1) npos = MOD(iter-2,input%maxiter)+1
+
+!   WRITE(1400,*) 'readDeltaFVec: iter,npos: ', iter, npos
 
    READ(59,rec=npos) deltaFVec(:vecLen)
 
@@ -340,7 +348,9 @@ SUBROUTINE writeDeltaFVec(input,hybrid,vecLen,currentIter,deltaFVec)
    ENDIF
 
    npos=currentIter-1
-   IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
+   IF (currentIter.GT.1) npos = MOD(currentIter-2,input%maxiter)+1
+
+!   WRITE(1500,*) 'writeDeltaFVec: iter,npos: ', currentIter, npos
 
    WRITE(59,rec=npos) deltaFVec(:vecLen)
 
@@ -374,7 +384,9 @@ SUBROUTINE writeBroydenOverlapExt(input,hybrid,currentIter,historyLength,&
    ENDIF
 
    npos=currentIter-1
-   IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
+   IF (currentIter.GT.1) npos = MOD(currentIter-2,input%maxiter)+1
+
+!   WRITE(1500,*) 'writeBroydenOverlapExt: iter, npos: ', currentIter, npos
 
    WRITE(59,rec=npos) currentIter, historyLength,&
                       dNdNLast(:input%maxIter), dFdFLast(:input%maxIter), &
@@ -424,7 +436,9 @@ SUBROUTINE readBroydenOverlaps(input,hybrid,currentIter,historyLength,&
 
       iter = currentIter - historyLength + i
       npos=iter-1
-      IF (iter.GT.input%maxiter+1) npos = MOD(iter-2,input%maxiter)+1
+      IF (iter.GT.1) npos = MOD(iter-2,input%maxiter)+1
+
+!      WRITE(1400,*) 'readBroydenOverlaps: iter,npos: ', iter, npos
 
       READ(59,rec=npos) recIter, recHistLen,&
                         dNdNLast(:input%maxIter), dFdFLast(:input%maxIter), &
@@ -471,6 +485,20 @@ SUBROUTINE resetBroydenHistory()
          CALL system('rm '//TRIM(ADJUSTL(filename)))
       END IF
    END DO
+   INQUIRE(file='broydOvlp',exist=l_exist)
+   IF (l_exist) CALL system('rm broydOvlp')
+   INQUIRE(file='hf_broydOvlp',exist=l_exist)
+   IF (l_exist) CALL system('rm hf_broydOvlp')
+
+   INQUIRE(file='broyd_DF',exist=l_exist)
+   IF (l_exist) CALL system('rm broyd_DF')
+   INQUIRE(file='hf_broyd_DF',exist=l_exist)
+   IF (l_exist) CALL system('rm hf_broyd_DF')
+
+   INQUIRE(file='broyd_DN',exist=l_exist)
+   IF (l_exist) CALL system('rm broyd_DN')
+   INQUIRE(file='hf_broyd_DN',exist=l_exist)
+   IF (l_exist) CALL system('rm hf_broyd_DN')
 
 END SUBROUTINE resetBroydenHistory
 
@@ -503,4 +531,38 @@ LOGICAL FUNCTION initBroydenHistory(input,hybrid, vecLen)
 
 END FUNCTION initBroydenHistory
 
+LOGICAL FUNCTION initBroydenHistory2(input,hybrid, vecLen)
+! Initializes a Broyden history
+! returns true if there already exists a Broyden history
+
+   TYPE(t_input),  INTENT(IN) :: input
+   TYPE(t_hybrid), INTENT(IN) :: hybrid
+   INTEGER,        INTENT(IN) :: vecLen
+
+   INTEGER*8                  :: recLen
+   LOGICAL                    :: l_exist
+
+   INQUIRE (file='broyd_DF',exist=l_exist)
+
+   recLen=(vecLen+1)*8
+
+   IF (hybrid%l_calhf) THEN
+      OPEN (59,file='hf_broyd_DF',access='direct',&
+            recl=recLen,form='unformatted',status='unknown')
+      OPEN (60,file='hf_broyd_DN',access='direct',&
+            recl=recLen,form='unformatted',status='unknown')
+   ELSE
+      OPEN (59,file='broyd_DF',access='direct',&
+            recl=recLen,form='unformatted',status='unknown')
+      OPEN (60,file='broyd_DN',access='direct',&
+            recl=recLen,form='unformatted',status='unknown')
+   ENDIF
+
+   CLOSE(59)
+   CLOSE(60)
+
+   initBroydenHistory2 = l_exist
+
+END FUNCTION initBroydenHistory2
+
 END MODULE m_broyd_io

main/mix.F90

@@ -160,17 +160,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
    IF (input%imix.EQ.0) THEN
       CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm)
    ELSE
-      CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
-                   hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
+!      CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
+!                   hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
 
 !     Replace the broyden call above by the commented metric and broyden2 calls
 !     below to switch on the continuous restart of the Broyden method.
-!      ! Apply metric w to sm and store in smMet:  w |sm>
-!      CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
-!                  mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
-!
-!      CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
-!                    hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
+      ! Apply metric w to sm and store in smMet:  w |sm>
+      CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
+                  mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
+
+      CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
+                    hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
    END IF
 
    !initiatlize mixed density and extract it with brysh2 call

mix/broyden2.F90

@@ -103,7 +103,7 @@ CONTAINS
     dFMet = 0.0
 
     mit = 0
-    l_exist = initBroydenHistory(input,hybrid,nmap) ! returns true if there already exists a Broyden history
+    l_exist = initBroydenHistory2(input,hybrid,nmap) ! returns true if there already exists a Broyden history
     IF(.NOT.l_exist) mit = 1
 
     IF (mit.NE.1) THEN
@@ -128,7 +128,6 @@ CONTAINS
 
     ! save F_m and rho_m for next iteration
     nit = mit +1
-    IF (nit > input%maxiter+1) nit = 1
     CALL writeLastIterInAndDiffDen(hybrid,nmap,nit,input%alpha,sm,fm,smMet,fmMet)
 
     IF (mit.EQ.1) THEN 
@@ -151,7 +150,7 @@ CONTAINS
        ! Extend overlap matrices <delta n(i) | delta n(j)>, <delta F(i) | delta F(j)>,
        !                         <delta n(i) | delta F(j)>, <delta F(i) | delta n(j)> -start-
 
-       iread = MIN(mit-1,input%maxiter+1)
+       iread = MIN(mit-1,input%maxiter)
        historyLength = iread
 
        dNdNLast = 0.0
@@ -159,9 +158,18 @@ CONTAINS
        dNdFLast = 0.0
        dFdNLast = 0.0
 
+!       WRITE(1400,*) '========================================'
+!       WRITE(1400,*) '========================================'
+!       WRITE(1400,*) '========================================'
+!       WRITE(1400,*) 'mit: ', mit
+!       WRITE(1400,*) 'iread, historyLength: ', iread, historyLength
        DO it = 2, iread
-          CALL readDeltaNVec(input,hybrid,nmap,it-mit,mit,deltaN_i)
-          CALL readDeltaFVec(input,hybrid,nmap,it-mit,mit,deltaF_i)
+          CALL readDeltaNVec(input,hybrid,nmap,it-iread-1,mit,deltaN_i)
+          CALL readDeltaFVec(input,hybrid,nmap,it-iread-1,mit,deltaF_i)
+
+!          WRITE(1400,'(4i7)') it,mit,it-iread-1,mit+(it-iread-1)
+!          WRITE(1400,'(a,5f15.8)') 'deltaN_i: ', deltaN_i(1), deltaN_i(2), deltaN_i(3), deltaN_i(4), deltaN_i(5)
+!          WRITE(1400,'(a,5f15.8)') 'deltaF_i: ', deltaF_i(1), deltaF_i(2), deltaF_i(3), deltaF_i(4), deltaF_i(5)
 
           dNdNLast(it-1) = CPP_BLAS_sdot(nmap,deltaN_i,1,dNMet,1)
           dFdFLast(it-1) = CPP_BLAS_sdot(nmap,deltaF_i,1,dFMet,1)
@@ -174,6 +182,11 @@ CONTAINS
        dNdFLast(historyLength) = CPP_BLAS_sdot(nmap,dNVec,1,dFMet,1)
        dFdNLast(historyLength) = CPP_BLAS_sdot(nmap,dFVec,1,dNMet,1)
 
+!       WRITE(1400,*) 'last overlaps:'
+!       DO i = 1, historyLength
+!          WRITE(1400,'(i7,4f20.13)') i,dNdNLast(i),dFdFLast(i),dNdFLast(i),dFdNLast(i)
+!       END DO
+
        CALL writeBroydenOverlapExt(input,hybrid,mit,historyLength,&
                                    dNdNLast,dFdFLast,dNdFLast,dFdNLast)
 
@@ -185,6 +198,14 @@ CONTAINS
        CALL readBroydenOverlaps(input,hybrid,mit,historyLength,&
                                 dNdNMat,dFdFMat,dNdFMat,dFdNMat)
 
+!       WRITE(1400,*) 'all overlaps'
+!       DO i = 1, historyLength
+!          DO j = 1, historyLength
+!             WRITE(1400,'(2i7,4f20.13)') i,j,dNdNMat(j,i),dFdFMat(j,i),dNdFMat(j,i),dFdNMat(j,i)
+!          END DO
+!       END DO
+!       WRITE(1400,*) '-----------------------------'
+
        ! Extend overlap matrices <delta n(i) | delta n(j)>, <delta F(i) | delta F(j)>,
        !                         <delta n(i) | delta F(j)>, <delta F(i) | delta n(j)> -end-
 
@@ -326,8 +347,8 @@ CONTAINS
        vVec = 0.0
 
        DO it = 2, iread
-          CALL readDeltaNVec(input,hybrid,nmap,it-mit,mit,deltaN_i)
-          CALL readDeltaFVec(input,hybrid,nmap,it-mit,mit,deltaF_i)
+          CALL readDeltaNVec(input,hybrid,nmap,it-iread-1,mit,deltaN_i)
+          CALL readDeltaFVec(input,hybrid,nmap,it-iread-1,mit,deltaF_i)
 
           DO k = 1, nmap
              uVec(k) = uVec(k) + uDNTableau(it-1,historyLength)*deltaN_i(k)

tests/scripts/jt.pm

@@ -169,4 +169,23 @@ sub testresult($){
     }
 }
 
+sub test_grep_error($){
+    my $file=shift;
+    my $error="juDFT-Error";
+    my $warning="juDFT-Warning";
+
+    print LOG "Checking for judft messages in $file:";
 
+    if (system("grep -q \"$error\" $file")==0){
+        my $message = `grep "Error message:" $file`;
+        print LOG "Found a juDFT-ERROR: $message\n";
+        return 1;
+    }elsif (system("grep -q \"$warning\" $file")==0){
+        print LOG "Found a juDFT-WARNING\n";
+        return 0;
+    }else{
+        print LOG "No error and no warning found\n";
+        return 0;
+    }
+
+}    

tests/tests/inpgen/Si_full_para/test.run1

@@ -2,10 +2,12 @@
 
 jt::copyfile("files/inp_Si_para",$workdir);
 
-jt::testrun("$executable < inp_Si_para",$workdir);
+#jt::testrun("$executable < inp_Si_para",$workdir);
+jt::testrun("$executable -explicit < inp_Si_para &>outshell ; cat outshell",$workdir);
+$result=jt::test_grep_error("$workdir/outshell");
 
 #now test output
-$result=jt::test_fileexists("$workdir/inp.xml");
+$result+=jt::test_fileexists("$workdir/inp.xml");
 
 jt::stageresult($workdir,$result,"1");
 

tests/tests/inpgen/Si_plain/test.run1

@@ -2,20 +2,22 @@
 
 jt::copyfile("files/inp_Si_plain",$workdir);
 
-jt::testrun("$executable < inp_Si_plain",$workdir);
+#jt::testrun("$executable < inp_Si_plain &> outshell | cat outshell",$workdir);
+jt::testrun("$executable < inp_Si_plain &>outshell ; cat outshell",$workdir);
+$result=jt::test_grep_error("$workdir/outshell");
+
 
 #now test if inp.xml file was produced and if it contains certain features.
-$result=jt::test_fileexists("$workdir/inp.xml");
-$result+=jt::test_grepexists("$workdir/inp.xml",'filename="sym.out"');
-$result+=jt::test_grepexists("$workdir/inp.xml","relpos label=");
+$result+=jt::test_fileexists("$workdir/inp.xml");
+$result+=jt::test_grepexists("$workdir/inp.xml","sym.out");
+$result+=jt::test_grepexists("$workdir/inp.xml","relPos label=");
 
 #test interface, that all files are there. This lst should be complete
 # notice there is per default no inp file also no kpts file and no enpara file
 # also developers should be made aware if the interface is changed.
-$result=jt::test_fileexists("$workdir/out");
-$result=jt::test_fileexists("$workdir/FleurInputSchema.xsd");
-$result=jt::test_fileexists("$workdir/struct.xcf");
-$result=jt::test_fileexists("$workdir/sym.out");
+$result+=jt::test_fileexists("$workdir/out");
+$result+=jt::test_fileexists("$workdir/FleurInputSchema.xsd");
+$result+=jt::test_fileexists("$workdir/sym.out");
 
 jt::stageresult($workdir,$result,"1");
 

tests/tests/inpgen/Si_plain_explicit/test.run1

@@ -2,10 +2,13 @@
 
 jt::copyfile("files/inp_Si_plain",$workdir);
 
-jt::testrun("$executable -explicit < inp_Si_plain",$workdir);
+jt::testrun("$executable -explicit < inp_Si_plain &>outshell ; cat outshell",$workdir);
+
+# test for errors and warnings
+$result=jt::test_grep_error("$workdir/outshell");
 
 #now test output
-$result=jt::test_fileexists("$workdir/inp.xml");
+$result+=jt::test_fileexists("$workdir/inp.xml");
 
 jt::stageresult($workdir,$result,"1");