Commit aa16a61a authored by Henning Janssen's avatar Henning Janssen

Some cosmetics

parent 529d1bb5
......@@ -120,7 +120,8 @@ CONTAINS
INTEGER :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
INTEGER :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates
INTEGER :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp, tempInt
INTEGER :: ldau_l(4), hub1_l(4),hub1_excl(4,3), onsiteGF_lmin,onsiteGF_lmax,intersiteGF_lmin,intersiteGF_lmax, numVac, numU, numOnsite, numIntersite, numHIA, numaddArgs(4), numaddExc(4), numJ0, j0_min, j0_max
INTEGER :: ldau_l(4), hub1_l(4),hub1_excl(4,3), onsiteGF_lmin,onsiteGF_lmax,intersiteGF_lmin,intersiteGF_lmax, numVac, numU,
INTEGER :: numOnsite, numIntersite, numHIA, numaddArgs(4), numaddExc(4), numJ0, j0_min, j0_max
INTEGER :: speciesEParams(0:3)
INTEGER :: mrotTemp(3,3,48)
REAL :: tauTemp(3,48)
......@@ -1480,7 +1481,7 @@ CONTAINS
IF (numberNodes==1) THEN
vcaSpecies = evaluateFirstOnly(TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vca_charge'))))
ENDIF
DO iType = 1, atoms%ntype
WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']/@species'
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
......@@ -1515,7 +1516,7 @@ CONTAINS
atoms%lda_u(atoms%n_u)%phi = ldau_phi(i)
atoms%lda_u(atoms%n_u)%theta = ldau_theta(i)
atoms%lda_u(atoms%n_u)%l_amf = l_amf(i)
atoms%lda_u(atoms%n_u)%atomType = iType
atoms%lda_u(atoms%n_u)%atomType = iType
ENDDO
atomTypeSpecies(iType) = iSpecies
IF(speciesRepAtomType(iSpecies).EQ.-1) speciesRepAtomType(iSpecies) = iType
......@@ -1564,10 +1565,10 @@ CONTAINS
WRITE(xPathC,*) j
hub1_excl(i,j) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaHIA['//TRIM(ADJUSTL(xPathB))//']/exc['//TRIM(ADJUSTL(xPathC))//']/@l'))
hub1_exc(i,j) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaHIA['//TRIM(ADJUSTL(xPathB))//']/exc['//TRIM(ADJUSTL(xPathC))//']/@J'))
hub1_mom(i,j) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaHIA['//TRIM(ADJUSTL(xPathB))//']/exc['//TRIM(ADJUSTL(xPathC))//']/@init_mom'))
hub1_mom(i,j) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaHIA['//TRIM(ADJUSTL(xPathB))//']/exc['//TRIM(ADJUSTL(xPathC))//']/@init_mom'))
ENDDO
ENDDO
!Are there onsiteGF to be calculated just for e.g. DOS calculations
numOnsite = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/onsiteGF')
IF(numOnsite.EQ.1) THEN
......@@ -1622,7 +1623,7 @@ CONTAINS
hub1%n_exc_given(atoms%n_hia) = hub1%n_exc_given(atoms%n_hia) + 1
hub1%exc_l(atoms%n_hia,hub1%n_exc_given(atoms%n_hia)) = hub1_excl(i,j)
hub1%exc(atoms%n_hia,hub1%n_exc_given(atoms%n_hia)) = hub1_exc(i,j)
hub1%init_mom(atoms%n_hia,hub1%n_exc_given(atoms%n_hia)) = hub1_mom(i,j)
hub1%init_mom(atoms%n_hia,hub1%n_exc_given(atoms%n_hia)) = hub1_mom(i,j)
ENDDO
!Additional Arguments
......@@ -1631,16 +1632,16 @@ CONTAINS
DO k = 1, hub1%n_addArgs(atoms%n_hia)
IF(TRIM(ADJUSTL(hub1_key(i,j))).EQ.TRIM(ADJUSTL(hub1%arg_keys(atoms%n_hia,k)))) THEN
CALL juDFT_error("Ambigous additional arguments",calledby="r_inpXML")
ENDIF
ENDIF
ENDDO
SELECT CASE (hub1_key(i,j))
CASE('xiSOC')
CASE('xiSOC')
!Do not get soc from DFT and use provided value
IF(hub1%l_soc_given(atoms%n_hia)) CALL juDFT_error("Two soc parameters provided",calledby="r_inpXML")
hub1%l_soc_given(atoms%n_hia) = .TRUE.
hub1%xi(atoms%n_hia) = hub1_val(i,j)
IF( hub1%xi(atoms%n_hia).EQ.0.0) hub1%xi(atoms%n_hia) = 0.001
CASE('ccf')
CASE('ccf')
IF(hub1%l_ccf_given(atoms%n_hia)) CALL juDFT_error("Two crystal field parameters provided",calledby="r_inpXML")
hub1%l_ccf_given(atoms%n_hia) = .TRUE.
hub1%ccf(atoms%n_hia) = hub1_val(i,j)
......@@ -1667,7 +1668,7 @@ CONTAINS
CALL add_gfjob(iType,j0_min,j0_max,atoms,.FALSE.,.FALSE.,.FALSE.)
ENDIF
IF(numIntersite.EQ.1) CALL add_gfjob(iType,intersiteGF_lmin,intersiteGF_lmax,atoms,intersiteGF_loff,.TRUE.,intersiteGF_lnn)
ENDIF
ENDIF
ENDDO
ENDDO
IF(atoms%n_gf>0) input%l_gf = .true. !This switch enforces the consideration of unoccuied states in cdnval.f90
......
......@@ -133,14 +133,13 @@ CONTAINS
IF(mpi%isize.NE.1) CALL juDFT_error('No Wannier+MPI at the moment',calledby = 'fleur')
CALL wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
END IF
iter = 0
iterHF = 0
hub1%iter = 0
hub1%l_runthisiter = .FALSE.
l_cont = (iter < input%itmax)
IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('scfLoop')
! Initialize and load inDen density (start)
......@@ -482,7 +481,7 @@ CONTAINS
! MetaGGAs need a at least 2 iterations
l_cont = l_cont.AND.((input%mindistance<=results%last_distance).OR.input%l_f &
.OR. (xcpot%exc_is_MetaGGA() .and. iter == 1))
!If we have converged run hia if the density matrix has not converged
!If we have converged run hia if the density matrix has not converged
IF(atoms%n_hia>0) THEN
hub1%l_runthisiter = .NOT.l_cont.AND.(input%minoccDistance<=results%last_occdistance&
.OR.input%minmatDistance<=results%last_mmpMatdistance)
......
......@@ -61,7 +61,7 @@ CONTAINS
if (mpi%irank==0) WRITE (6,FMT=8000)
8000 FORMAT (/,/,t10,' p o t e n t i a l g e n e r a t o r',/)
IF(atoms%n_u+atoms%n_hia>0.AND.input%ldaUAdjEnpara) THEN
!In this case we need the last mmpmat after vgen
mmpmat = vTot%mmpmat
......@@ -97,7 +97,7 @@ CONTAINS
CALL denRot%init(stars,atoms,sphhar,vacuum,noco,input%jspins,0)
denRot=den
CALL rotate_int_den_to_local(DIMENSION,sym,stars,atoms,sphhar,vacuum,cell,input,noco,oneD,denRot)
IF (noco%l_mtnocoPot) CALL rotate_mt_den_to_local(atoms,sphhar,sym,denrot)
IF (noco%l_mtnocoPot) CALL rotate_mt_den_to_local(atoms,sphhar,sym,denrot)
ENDIF
CALL vgen_xcpot(hybrid,input,xcpot,dimension,atoms,sphhar,stars,vacuum,sym,&
......
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