Commit 08c083af authored by Uliana Alekseeva's avatar Uliana Alekseeva

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

parents 0e88e072 2943c360
......@@ -29,7 +29,7 @@ test-gfortran:
paths:
- build
script:
- ulimit -s unlimited ;export juDFT_MPI="mpirun -n 2 --allow-run-as-root ";cd /builds/fleur/fleur/build;ctest
- ulimit -s unlimited ;export juDFT_MPI="mpirun -n 2 --allow-run-as-root ";export OMP_NUM_THREADS=4;cd /builds/fleur/fleur/build;ctest
artifacts:
when: on_failure
paths:
......
......@@ -114,12 +114,12 @@ CONTAINS
ENDIF
!---> loop over lapws
#ifndef CPP_OLDINTEL
!$OMP PARALLEL DO &
!$OMP& DEFAULT(none)&
!$OMP& PRIVATE(k,i,work_r,work_c,ccchi,kspin,fg,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,lo,nkvec,&
!$OMP& inap,nap,j,fgr,fgp,s2h,s2h_e,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,lmp,inv_f,lm)&
!$OMP& SHARED(n,nn,natom,natom_l,noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,ci,iintsp,eig,l_force,&
!$OMP& alo1,blo1,clo1,jatom,jspin,apw,const,nbasf0,acof,bcof,ccof,force,nat_start,nat_stop)
!!$OMP PARALLEL DO &
!!$OMP& DEFAULT(none)&
!!$OMP& PRIVATE(k,i,work_r,work_c,ccchi,kspin,fg,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,lo,nkvec,&
!!$OMP& inap,nap,j,fgr,fgp,s2h,s2h_e,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,lmp,inv_f,lm)&
!!$OMP& SHARED(n,nn,natom,natom_l,noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,ci,iintsp,eig,l_force,&
!!$OMP& alo1,blo1,clo1,jatom,jspin,apw,const,nbasf0,acof,bcof,ccof,force,nat_start,nat_stop)
#endif
DO k = 1,nvmax
IF (zmat%l_real) THEN
......@@ -217,7 +217,7 @@ CONTAINS
END DO
ENDDO ! loop over LAPWs (k)
#ifndef CPP_OLDINTEL
!$OMP END PARALLEL DO
!!$OMP END PARALLEL DO
#endif
IF (zmat%l_real) THEN
DEALLOCATE(work_r)
......
......@@ -82,7 +82,7 @@ module m_eig66_data
INTEGER,INTENT(IN),OPTIONAL :: io_mode
CLASS(t_data),pointer::d
TYPE(t_list),POINTER:: listpointer,lastinlist
TYPE(t_list),POINTER,ASYNCHRONOUS:: listpointer,lastinlist
lastinlist=>null()
listpointer=>linked_list
......
This diff is collapsed.
......@@ -13,7 +13,7 @@ MODULE m_rinpXML
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CONTAINS
SUBROUTINE r_inpXML(&
SUBROUTINE r_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,&
cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,coreSpecInput,wann,&
noel,namex,relcor,a1,a2,a3,dtild,xmlElectronStates,&
......@@ -131,7 +131,6 @@ SUBROUTINE r_inpXML(&
INTEGER :: lcutm,lcutwf,hybSelect(4)
REAL :: evac0Temp(2,2)
CHARACTER(LEN=200,KIND=c_char) :: schemaFilename, docFilename
CHARACTER(LEN=255) :: valueString, lString, nString, token
CHARACTER(LEN=255) :: xPathA, xPathB, xPathC, xPathD, xPathE
......@@ -297,7 +296,6 @@ SUBROUTINE r_inpXML(&
input%rkmax = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/cutoffs/@Kmax'))
stars%gmax = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/cutoffs/@Gmax'))
stars%gmaxInit = stars%gmax
xPathA = '/fleurInput/calculationSetup/cutoffs/@numbands'
......@@ -333,7 +331,7 @@ SUBROUTINE r_inpXML(&
END SELECT
input%alpha = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@alpha'))
input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@preconditioning_param'))
input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@preconditioning_param'))
input%spinf = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@spinf'))
! Get parameters for core electrons
......@@ -530,7 +528,6 @@ SUBROUTINE r_inpXML(&
noco%beta(:) = 0.0
noco%b_con(:,:) = 0.0
IF ((noco%l_noco).AND.(numberNodes.EQ.0)) THEN
STOP 'Error: l_noco is true but no noco parameters set in xml input file!'
END IF
......@@ -636,7 +633,6 @@ SUBROUTINE r_inpXML(&
! STOP 'Error: l_ss is true but no q point mesh set in xml input file!'
! END IF
! Read in optional E-Field parameters
xPathA = '/fleurInput/calculationSetup/eField'
......@@ -675,8 +671,6 @@ SUBROUTINE r_inpXML(&
!!! End of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......@@ -1102,7 +1096,6 @@ SUBROUTINE r_inpXML(&
vacuum%nmzxy = vacuum%nmzxyd
IF (vacuum%nmzxy.GT.vacuum%nmzxyd) CALL juDFT_error("nmzxyd",calledby ="inped")
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......@@ -1130,7 +1123,7 @@ SUBROUTINE r_inpXML(&
CALL judft_error("To use libxc functionals you have to compile with libXC support")
#endif
ELSE
id_x=0;id_c=0
id_x=0; id_c=0
ENDIF
write (*,*) "id_x = ", id_x, "id_c = ", id_c
......@@ -1168,7 +1161,6 @@ SUBROUTINE r_inpXML(&
obsolete%ndvgrd = max(obsolete%ndvgrd,3)
END IF
hybrid%gcutm1 = input%rkmax - 0.5
hybrid%tolerance1 = 1.0e-4
hybrid%ewaldlambda = 3
......@@ -1304,13 +1296,13 @@ SUBROUTINE r_inpXML(&
atoms%nlod = max(atoms%nlod,atoms%nlo(iType))
END DO
atoms%nlod = max(atoms%nlod,2) ! for chkmt
ALLOCATE(atoms%llo(atoms%nlod,atoms%ntype));atoms%llo=-1
ALLOCATE(atoms%llo(atoms%nlod,atoms%ntype)); atoms%llo=-1
ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this?
dimension%nstd = 29
ALLOCATE(atoms%coreStateOccs(dimension%nstd,2,atoms%ntype));atoms%coreStateOccs=0.0
ALLOCATE(atoms%coreStateOccs(dimension%nstd,2,atoms%ntype)); atoms%coreStateOccs=0.0
ALLOCATE(atoms%coreStateNprnc(dimension%nstd,atoms%ntype))
ALLOCATE(atoms%coreStateKappa(dimension%nstd,atoms%ntype))
......@@ -1743,7 +1735,6 @@ SUBROUTINE r_inpXML(&
!!! End of force-theorem section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of output section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......@@ -2054,9 +2045,9 @@ SUBROUTINE r_inpXML(&
DEALLOCATE(speciesNLO)
END SUBROUTINE r_inpXML
END SUBROUTINE r_inpXML
SUBROUTINE setXCParameters(atoms,namex,relcor,jspins,id_x,id_c,xcpot)
SUBROUTINE setXCParameters(atoms,namex,relcor,jspins,id_x,id_c,xcpot)
USE m_juDFT
USE m_types
USE m_types_xcpot_inbuild
......@@ -2082,10 +2073,9 @@ SUBROUTINE setXCParameters(atoms,namex,relcor,jspins,id_x,id_c,xcpot)
CALL xcpot%init(jspins,id_x,id_c)
END SELECT
END SUBROUTINE setXCParameters
SUBROUTINE getIntegerSequenceFromString(string, sequence, count)
SUBROUTINE getIntegerSequenceFromString(string, sequence, count)
IMPLICIT NONE
......@@ -2174,9 +2164,9 @@ SUBROUTINE getIntegerSequenceFromString(string, sequence, count)
sequence(index) = currentNumber
END IF
END SUBROUTINE getIntegerSequenceFromString
END SUBROUTINE getIntegerSequenceFromString
FUNCTION popFirstStringToken(line) RESULT(firstToken)
FUNCTION popFirstStringToken(line) RESULT(firstToken)
IMPLICIT NONE
......@@ -2196,9 +2186,9 @@ FUNCTION popFirstStringToken(line) RESULT(firstToken)
line = line(separatorIndex+1:)
END IF
END FUNCTION popFirstStringToken
END FUNCTION popFirstStringToken
FUNCTION countStringTokens(line) RESULT(tokenCount)
FUNCTION countStringTokens(line) RESULT(tokenCount)
IMPLICIT NONE
......
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