diff --git a/core/cored.F90 b/core/cored.F90 index 1d3db24d5787c277e1941b760b0046e729c9c6d4..c6e69a72311f3ea45edfe5b7662be9711ade4140 100644 --- a/core/cored.F90 +++ b/core/cored.F90 @@ -95,7 +95,7 @@ CONTAINS ! rn = rmt(jatom) dxx = atoms%dx(jatom) bmu = 0.0 - CALL setcor(jatom,DIMENSION%jspd,atoms,bmu,nst,kappa,nprnc,occ_h) + CALL setcor(jatom,DIMENSION%jspd,atoms,input,bmu,nst,kappa,nprnc,occ_h) IF ((bmu > 99.)) THEN occ(1:nst) = input%jspins * occ_h(1:nst,jspin) ELSE diff --git a/core/coredr.F90 b/core/coredr.F90 index 10e9d46be29e67d96c232bdaaf8bf36117b36df6..528f5e0c2418c38ae5f9224bd7295afcd3ab9855 100644 --- a/core/coredr.F90 +++ b/core/coredr.F90 @@ -73,7 +73,7 @@ CONTAINS END DO ELSE OPEN (58,file='core.dat',form='formatted',status='new') - CALL etabinit(atoms,DIMENSION, vr, etab,ntab,ltab,nkmust) + CALL etabinit(atoms,DIMENSION,input, vr, etab,ntab,ltab,nkmust) END IF ! ncmsh = DIMENSION%msh diff --git a/core/etabinit.F90 b/core/etabinit.F90 index 5c3c976eea152a50bb9e924ab66ee6a83d36fb4a..ff0f9c04f3c73e7fc54d002070799335f61508c7 100644 --- a/core/etabinit.F90 +++ b/core/etabinit.F90 @@ -7,7 +7,7 @@ MODULE m_etabinit ! ntab & ltab transport this info to core.F gb`02 !------------------------------------------------------------ CONTAINS - SUBROUTINE etabinit(atoms,DIMENSION, vr,& + SUBROUTINE etabinit(atoms,DIMENSION,input, vr,& etab,ntab,ltab,nkmust) USE m_constants, ONLY : c_light @@ -17,6 +17,7 @@ CONTAINS IMPLICIT NONE TYPE(t_dimension),INTENT(IN) :: DIMENSION TYPE(t_atoms),INTENT(IN) :: atoms + TYPE(t_input),INTENT(IN) :: input ! ! .. Scalar Arguments .. ! .. @@ -47,7 +48,7 @@ CONTAINS rn = atoms%rmt(jatom) dxx = atoms%dx(jatom) bmu = 0.0 - CALL setcor(jatom,1,atoms,bmu,nst,kappa,nprnc,occ) + CALL setcor(jatom,1,atoms,input,bmu,nst,kappa,nprnc,occ) rnot = atoms%rmsh(1,jatom) d = EXP(atoms%dx(jatom)) rn = rnot* (d** (ncmsh-1)) diff --git a/core/setcor.f90 b/core/setcor.f90 index 87538ea54201c9549c4ff660de83b4e57f18c06a..f5fcef14012b0bf9d4d2e3601cdc82b9f33fa8e1 100644 --- a/core/setcor.f90 +++ b/core/setcor.f90 @@ -1,7 +1,7 @@ MODULE m_setcor USE m_juDFT CONTAINS - SUBROUTINE setcor(itype,jspins,atoms,bmu,nst,kappa,nprnc,occ) + SUBROUTINE setcor(itype,jspins,atoms,input,bmu,nst,kappa,nprnc,occ) ! ! ***************************************************** ! sets the values of kappa and occupation numbers of @@ -9,11 +9,10 @@ CONTAINS ! following code by m. weinert february 1982 ! ***************************************************** - USE m_types - USE m_types USE m_types IMPLICIT NONE TYPE(t_atoms),INTENT(IN) :: atoms + TYPE(t_input),INTENT(IN) :: input ! ! .. Scalar Arguments .. INTEGER,INTENT (IN) :: itype,jspins @@ -24,9 +23,9 @@ CONTAINS REAL,INTENT (OUT) :: occ(:,:) ! .. ! .. Local Scalars .. - INTEGER iz,jz,jz0,k,n,jspin + INTEGER iz,jz,jz0,k,n,m,i,jspin,tempInt INTEGER k_h(2),n_h(2) - REAL fj,l,bmu_l,o_h(2), fac(2) + REAL fj,l,bmu_l,o_h(2), fac(2),tempReal LOGICAL l_clf CHARACTER(len=13) :: fname ! .. @@ -35,7 +34,7 @@ CONTAINS WRITE(fname,"('corelevels.',i2.2)") NINT(atoms%zatom(itype)) INQUIRE (file=fname, exist=l_clf) - IF (l_clf) THEN + IF (l_clf.AND..NOT.input%l_inpXML) THEN OPEN (61,file=fname,form='formatted') READ (61,'(i3)') nst IF (bmu.LT.0.001) bmu = 999. @@ -212,5 +211,33 @@ CONTAINS ENDIF ENDIF + ! modify default electron configuration according to explicitely provided setting in inp.xml + IF(input%l_inpXML) THEN + nst = max(nst,atoms%numStatesProvided(itype)) + DO n = 1, atoms%numStatesProvided(itype) + IF((nprnc(n).NE.atoms%coreStateNprnc(n,itype)).OR.(kappa(n).NE.atoms%coreStateKappa(n,itype))) THEN + m = 0 + DO m = n, nst + IF((nprnc(m).EQ.atoms%coreStateNprnc(n,itype)).AND.(kappa(m).EQ.atoms%coreStateKappa(n,itype))) THEN + EXIT + END IF + END DO + DO i = m-1, n, -1 + nprnc(i+1) = nprnc(i) + kappa(i+1) = kappa(i) + occ(i+1,:) = occ(i,:) + END DO + END IF + nprnc(n) = atoms%coreStateNprnc(n,itype) + kappa(n) = atoms%coreStateKappa(n,itype) + IF (jspins.EQ.1) THEN + occ(n,1) = atoms%coreStateOccs(n,1,itype) + atoms%coreStateOccs(n,2,itype) + ELSE + occ(n,1) = atoms%coreStateOccs(n,1,itype) + occ(n,2) = atoms%coreStateOccs(n,2,itype) + END IF + END DO + END IF + END SUBROUTINE setcor END MODULE m_setcor diff --git a/global/constants.f b/global/constants.f index 2d5a6610fa6bc81e82408ebf4dbddef3ec518cdc..6e548e930531c710fcd8673ce7228f679b9d3274 100644 --- a/global/constants.f +++ b/global/constants.f @@ -1,6 +1,9 @@ MODULE m_constants IMPLICIT NONE + INTEGER,PARAMETER::noState_const = 0 + INTEGER,PARAMETER::coreState_const = 1 + INTEGER,PARAMETER::valenceState_const = 2 REAL,PARAMETER:: pi_const=3.1415926535897932 REAL,PARAMETER:: tpi_const=2.*3.1415926535897932 REAL,PARAMETER:: fpi_const=4.*3.1415926535897932 diff --git a/global/types.F90 b/global/types.F90 index f046e1db7b7be9206f9b5a1b135c9c9cf8e3ec9a..598009aa99b664bec56e3f5f69f9a1e3815802d3 100644 --- a/global/types.F90 +++ b/global/types.F90 @@ -191,8 +191,8 @@ INTEGER,ALLOCATABLE::jri(:) !core states INTEGER,ALLOCATABLE::ncst(:) - !Are core states explicitely provided? - LOGICAL,ALLOCATABLE::coreStatesProvided(:) + !How many states are explicitely provided? + INTEGER,ALLOCATABLE::numStatesProvided(:) !core state occupations REAL,ALLOCATABLE::coreStateOccs(:,:,:) !core state nprnc diff --git a/init/efield.f90 b/init/efield.f90 index faa9d20a224c8d7ff423ab520919ec0fa3f6edff..e1ac6ebb69d85ad104cebff7a7322c7652405f96 100644 --- a/init/efield.f90 +++ b/init/efield.f90 @@ -58,7 +58,7 @@ DO n = 1,atoms%ntype IF (atoms%zatom(n).GE.1.0) THEN bmu = 0.0 - CALL setcor(n,1,atoms,bmu, nst,kappa,nprnc,occ) + CALL setcor(n,1,atoms,input,bmu, nst,kappa,nprnc,occ) DO nc=1,atoms%ncst(n) qe=qe+atoms%neq(n)*occ(nc,1) ENDDO diff --git a/inpgen/atom_input.f b/inpgen/atom_input.f index 7ba6c2124a4afdc849b41ce255f38b89694f1c06..0424a3ca3125891d7476f11e73432cfabeaa88fb 100644 --- a/inpgen/atom_input.f +++ b/inpgen/atom_input.f @@ -12,7 +12,7 @@ SUBROUTINE atom_input( > infh,xl_buffer,buffer, > jspins,film,idlist,xmlCoreRefOccs, - X nline,xmlCoreStates, + X nline,xmlElectronStates, X xmlPrintCoreStates,xmlCoreOccs, < nel,atoms,enpara ) @@ -20,7 +20,7 @@ USE m_juDFT_init USE m_readrecord USE m_setatomcore, ONLY : setatom_bystr, setcore_bystr - USE m_constants, ONLY : namat_const + USE m_constants USE m_enpara, ONLY : w_enpara,default_enpara IMPLICIT NONE @@ -38,7 +38,7 @@ REAL , INTENT (IN) :: idlist(atoms%ntype) REAL , INTENT (IN) :: xmlCoreRefOccs(29) REAL, INTENT (INOUT) :: xmlCoreOccs(2,29,atoms%ntype) - LOGICAL, INTENT (INOUT) :: xmlCoreStates(29,atoms%ntype) + INTEGER, INTENT (INOUT) :: xmlElectronStates(29,atoms%ntype) LOGICAL, INTENT (INOUT) :: xmlPrintCoreStates(29,atoms%ntype) CHARACTER(len=xl_buffer) :: buffer @@ -415,7 +415,7 @@ IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 25 !(7s1/2) END SELECT IF(xmlCoreStateNumber.EQ.0) STOP 'Invalid core state!' - xmlCoreStates(xmlCoreStateNumber,n) = .TRUE. + xmlElectronStates(xmlCoreStateNumber,n) = coreState_const xmlPrintCoreStates(xmlCoreStateNumber,n) = + coreocc(i,n).NE.xmlCoreRefOccs(xmlCoreStateNumber) SELECT CASE(xmlCoreStateNumber) @@ -465,6 +465,60 @@ c in s and p states equal occupation of up and down states END IF WRITE(27,'(4i3,i4,a1)') coreqn(1,i,n),coreqn(2,i,n),up,dn, & coreqn(1,i,n),lotype(lval(i,n)) + xmlCoreStateNumber = 0 + SELECT CASE(coreqn(1,i,n)) + CASE (1) + IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 1 !(1s1/2) + CASE (2) + IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 2 !(2s1/2) + IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 3 !(2p1/2) + IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 4 !(2p3/2) + CASE (3) + IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 5 !(3s1/2) + IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 6 !(3p1/2) + IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 7 !(3p3/2) + IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 9 !(3d3/2) + IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 10 !(3d5/2) + CASE (4) + IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 8 !(4s1/2) + IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 11 !(4p1/2) + IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 12 !(4p3/2) + IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 14 !(4d3/2) + IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 15 !(4d5/2) + IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 19 !(4f5/2) + IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 20 !(4f7/2) + CASE (5) + IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 13 !(5s1/2) + IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 16 !(5p1/2) + IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 17 !(5p3/2) + IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 21 !(5d3/2) + IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 22 !(5d5/2) + IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 26 !(5f5/2) + IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 27 !(5f7/2) + CASE (6) + IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 18 !(6s1/2) + IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 23 !(6p1/2) + IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 24 !(6p3/2) + IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 28 !(6d3/2) + IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 29 !(6d5/2) + CASE (7) + IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 25 !(7s1/2) + END SELECT + IF(xmlCoreStateNumber.EQ.0) STOP 'Invalid valence state!' + xmlElectronStates(xmlCoreStateNumber,n) = valenceState_const + xmlPrintCoreStates(xmlCoreStateNumber,n) = + + coreocc(i,n).NE.xmlCoreRefOccs(xmlCoreStateNumber) +! SELECT CASE(xmlCoreStateNumber) +! CASE (9:10,14:15,19:22,26:29) +! up = MIN((xmlCoreRefOccs(xmlCoreStateNumber)/2), +! + coreocc(i,n)) +! dn = MAX(0.0,coreocc(i,n)-up) +! CASE DEFAULT +! up = CEILING(coreocc(i,n)/2) +! dn = FLOOR(coreocc(i,n)/2) +! END SELECT + xmlCoreOccs(1,xmlCoreStateNumber,n) = up + xmlCoreOccs(2,xmlCoreStateNumber,n) = dn ENDDO WRITE (6,*) '----------' diff --git a/inpgen/atom_sym.f b/inpgen/atom_sym.f index 0c08c11e975692b301c0fab30e2285076c616d46..f3d043472997c99a9c82d4e9215058c171ae9737 100644 --- a/inpgen/atom_sym.f +++ b/inpgen/atom_sym.f @@ -5,7 +5,7 @@ > dispfh,outfh,errfh,dispfn,natmax, X natin,atomid,atompos, X ngen,mmrot,ttr, - > cartesian,symor,as,bs,nop48, + > cartesian,i_c,symor,as,bs,nop48, < ntype,nat,nops,mrot,tau, < neq,ntyrep,zatom,natype,natrep,natmap,pos) @@ -53,6 +53,7 @@ LOGICAL, INTENT (IN) :: symor ! whether to reduce to symmorphic subgroup INTEGER, INTENT (INOUT) :: natin ! formerly 'ntype0' INTEGER, INTENT (IN) :: ngen ! Number of generators + INTEGER, INTENT (IN) :: i_c ! centering of lattice INTEGER, INTENT (IN) :: nop48, natmax ! dimensioning INTEGER, INTENT (INOUT) :: mmrot(3,3,nop48) REAL, INTENT (INOUT) :: ttr(3,nop48) @@ -76,7 +77,7 @@ REAL tr(3),tt(3),disp(3,natmax) INTEGER mp(3,3),mtmp(3,3) - REAL ttau(3),orth(3,3) + REAL ttau(3),orth(3,3),tc(3,3),td(3,3) INTEGER mmrot2(3,3,ngen) REAL ttr2(3,ngen) @@ -84,20 +85,49 @@ LOGICAL l_exist,lclose,l_inipos INTEGER n,na,ng,ncyl,nc,no,nop0,nn,nt,i,j,mops INTEGER ios,istep0 - REAL eps7 CHARACTER(len=30) :: filen REAL, ALLOCATABLE :: inipos(:,:) - eps7= 1.0e-7 ; istep0 = 0 + REAL, PARAMETER :: eps = 1.0e-7, isqrt3 = 1.0/sqrt(3.0), + & thrd = 1.0/3.0, mtthrd = -2.0/3.0 + + REAL :: lmat(3,3,8) + DATA lmat / 1.0, 0.0, 0.0, ! 1: primitive : P + & 0.0, 1.0, 0.0, + & 0.0, 0.0, 1.0, + + -1.0, 1.0, 1.0, ! 2: Inverse (F) + & 1.0, -1.0, 1.0, + & 1.0, 1.0, -1.0, + + 0.0, 1.0, 1.0, ! 3: Inverse (I) + & 1.0, 0.0, 1.0, + & 1.0, 1.0, 0.0, + + 1.0, 1.0, 0.0, ! 4: Inverse (hP) + & -isqrt3, isqrt3, 0.0, + & 0.0, 0.0, 1.0, + + 0.0, isqrt3, -isqrt3, ! 5: Inverse (hR) + & mtthrd, thrd, thrd, + & thrd, thrd, thrd, + + 1.0, 1.0, 0.0, ! 6: Inverse ( S (C) ) + & -1.0, 1.0, 0.0, + & 0.0, 0.0, 1.0, + + 1.0, 0.0, 1.0, ! 7: Inverse (B) + & 0.0, 1.0, 0.0, + & -1.0, 0.0, 1.0, + + 1.0, 0.0, 0.0, ! 8: Inverse (A) + & 0.0, 1.0, -1.0, + & 0.0, 1.0, 1.0/ + + istep0 = 0 ! !---> take atomic positions and shift to (-1/2,1/2] in lattice coords. ! natin = abs(natin) DO n=1,natin IF (cartesian) THEN ! convert to lattice coords. if necessary - atompos(:,n) = matmul( bs, atompos(:,n) ) +! atompos(:,n) = matmul( bs, atompos(:,n) ) + atompos(:,n) = matmul( lmat(:,:,i_c), atompos(:,n) ) ENDIF - atompos(:,n) = atompos(:,n) - anint( atompos(:,n) - eps7 ) + atompos(:,n) = atompos(:,n) - anint( atompos(:,n) - eps ) ENDDO !---> store the positions (in lattice coord.s) given in the input file @@ -124,7 +154,7 @@ tr = matmul( bs, tr ) ENDIF atompos(:,n) = atompos(:,n) + tr(:) - atompos(:,n) = atompos(:,n) - anint( atompos(:,n)- eps7 ) + atompos(:,n) = atompos(:,n) - anint( atompos(:,n)- eps ) ENDDO CLOSE (dispfh) IF ( ios==0 ) THEN @@ -142,10 +172,16 @@ !---> save generators IF (cartesian) THEN ! convert to lattice coords. if necessary DO ng = 2, ngen+1 - mmrot2(:,:,1) = matmul( bs, mmrot(:,:,ng) ) - mmrot(:,:,ng) = matmul( mmrot2(:,:,1), as ) - ttr2(:,1) = matmul( bs, ttr(:,ng) ) +! mmrot2(:,:,1) = matmul( bs, mmrot(:,:,ng) ) +! mmrot(:,:,ng) = matmul( mmrot2(:,:,1), as ) + tc = mmrot(:,:,ng) + td = matmul( bs, tc ) + tc = matmul( td, as ) + mmrot(:,:,ng) = NINT(tc) + write(*,*) i_c, ttr(:,ng) + ttr2(:,1) = matmul( lmat(:,:,i_c), ttr(:,ng) ) ttr(:,ng) = ttr2(:,1) + write(*,*) mmrot(:,:,ng),ttr(:,ng) ENDDO ENDIF mmrot2(:,:,1:ngen) = mmrot(:,:,2:ngen+1) @@ -214,7 +250,7 @@ ENDIF !---> rewrite all the non-primitive translations so in (-1/2,1/2] - ttr(:,1:nops) = ttr(:,1:nops) - anint( ttr(:,1:nops)- eps7 ) + ttr(:,1:nops) = ttr(:,1:nops) - anint( ttr(:,1:nops)- eps ) !---> allocate arrays for space group information (mod_spgsym) ! if( nopd < nops )then @@ -226,6 +262,7 @@ mrot(:,:,n) = mmrot(:,:,n) tau(:,n) = ttr(:,n) index_op(n) = n + write(*,*) n,mrot(:,:,n),tau(:,n) ENDDO !---> check that the group is closed, etc. @@ -245,7 +282,7 @@ !---> reduce symmetry to the largest symmorphic subgroup j = 1 DO i = 1, nops - IF ( all ( abs( tau(:,i) ) < eps7 ) ) THEN + IF ( all ( abs( tau(:,i) ) < eps ) ) THEN IF ( j loop over operations opts: DO no = 2, nops tr = matmul( mrot(:,:,no) , atompos(:,nt) ) + tau(:,no) - tr = tr - anint( tr - eps7 ) + tr = tr - anint( tr - eps ) !---> check whether this is a new atom DO n = 1, nneq(ntype) tt = ( tr-tpos(:,nat+n) ) - anint( tr-tpos(:,nat+n) ) - IF ( all( abs(tt) < eps7 ) ) THEN + IF ( all( abs(tt) < eps ) ) THEN nn = ity(nat+n) - IF ( abs( atomid(nt)-atomid(nn) ) < eps7 ) CYCLE opts + IF ( abs( atomid(nt)-atomid(nn) ) < eps ) CYCLE opts WRITE (6,'(" Mismatch between atoms and", & " symmetry input")') CALL juDFT_error("atom_sym: mismatch rotated",calledby diff --git a/inpgen/crystal.f b/inpgen/crystal.f index 1f79f8a418df44008f9d85fda20e6c3930e0b824..d117278e27d3dc8f8f2a3dd60bf6a4a99771a7bb 100644 --- a/inpgen/crystal.f +++ b/inpgen/crystal.f @@ -8,7 +8,7 @@ > dbgfh,errfh,outfh,dispfh,dispfn, > cal_symm,cartesian,symor,oldfleur, > natin,natmax,nop48, - > atomid,atompos,a1,a2,a3,aa,scale,noangles, + > atomid,atompos,a1,a2,a3,aa,scale,noangles,i_c, < invs,zrfs,invs2,nop,nop2, < ngen,mmrot,ttr,ntype,nat,nops, < neq,ntyrep,zatom,natype,natrep,natmap, @@ -26,7 +26,7 @@ !===> Arguments LOGICAL, INTENT(IN) :: cal_symm,cartesian,oldfleur,noangles - INTEGER, INTENT(IN) :: ngen,natmax,nop48 + INTEGER, INTENT(IN) :: ngen,natmax,nop48,i_c INTEGER, INTENT(IN) :: dbgfh,errfh,outfh,dispfh ! file handles, mainly 6 REAL, INTENT(IN) :: aa LOGICAL, INTENT(INOUT) :: symor ! on input: if true, reduce symmetry if oldfleur @@ -154,7 +154,7 @@ > dispfh,outfh,errfh,dispfn,natmax, X natin,atomid,atompos, X ngen,mmrot,ttr, - > cartesian,symor,as,bs,nop48, + > cartesian,i_c,symor,as,bs,nop48, < ntype,nat,nops,mrot,tau, < neq,ntyrep,zatom,natype,natrep,natmap,pos) diff --git a/inpgen/inpgen.f90 b/inpgen/inpgen.f90 index 81231f76d3812cae3ea70b6b73ef666d3cce1fba..13af669ae652809da6ac1e9ef639b9165a471aa9 100644 --- a/inpgen/inpgen.f90 +++ b/inpgen/inpgen.f90 @@ -20,7 +20,7 @@ PROGRAM inpgen IMPLICIT NONE INTEGER natmax,nop48,nline,natin,ngen,i,j - INTEGER nops,no3,no2,na,numSpecies + INTEGER nops,no3,no2,na,numSpecies,i_c INTEGER infh,errfh,bfh,warnfh,symfh,dbgfh,outfh,dispfh LOGICAL cal_symm,checkinp,newSpecies,noangles LOGICAL cartesian,oldfleur,l_hyb ,inistop @@ -60,6 +60,8 @@ PROGRAM inpgen dispfn='disp' nline = 0 + input%l_inpXML = .FALSE. + ALLOCATE ( mmrot(3,3,nop48), ttr(3,nop48) ) ALLOCATE ( atompos(3,natmax),atomid(natmax) ) @@ -71,7 +73,7 @@ PROGRAM inpgen & natmax,nop48,& & nline,xl_buffer,buffer,& & title,input%film,cal_symm,checkinp,sym%symor,& - & cartesian,oldfleur,a1,a2,a3,vacuum%dvac,aa,scale,noangles,& + & cartesian,oldfleur,a1,a2,a3,vacuum%dvac,aa,scale,noangles,i_c,& & factor,natin,atomid,atompos,ngen,mmrot,ttr,& & l_hyb,noco%l_soc,noco%l_ss,noco%theta,noco%phi,noco%qss,inistop)!keep @@ -111,7 +113,7 @@ PROGRAM inpgen & dbgfh,errfh,outfh,dispfh,dispfn,& & cal_symm,cartesian,sym%symor,input%film,& & natin,natmax,nop48,& - & atomid,atompos,a1,a2,a3,aa,scale,noangles,& + & atomid,atompos,a1,a2,a3,aa,scale,noangles,i_c,& & sym%invs,sym%zrfs,sym%invs2,sym%nop,sym%nop2,& & ngen,mmrot,ttr,atoms%ntype,atoms%nat,nops,& & atoms%neq,ntyrep,atoms%zatom,natype,natrep,natmap,& diff --git a/inpgen/lattice2.f b/inpgen/lattice2.f index 44b3bc1c360375ef6dc4f6a85d05c40baf3be716..dc7b7166ed99e6a3b0c8d09fce0baed0ab9650e7 100644 --- a/inpgen/lattice2.f +++ b/inpgen/lattice2.f @@ -8,7 +8,7 @@ CONTAINS SUBROUTINE lattice2( > buffer,xl_buffer,errfh,bfh,nline, - < a1,a2,a3,aa,scale,noangles,ios ) + < a1,a2,a3,aa,scale,noangles,i_c,ios ) USE m_constants IMPLICIT NONE @@ -20,7 +20,7 @@ REAL, INTENT (OUT) :: a1(3),a2(3),a3(3) REAL, INTENT (OUT) :: aa REAL, INTENT (OUT) :: scale(3) - INTEGER, INTENT (OUT) :: ios + INTEGER, INTENT (OUT) :: i_c,ios LOGICAL, INTENT (OUT) :: noangles !==> Local Variables @@ -63,8 +63,8 @@ & 0.0, 1.0, 0.0, & 0.5, 0.0, 0.5, + 1.0, 0.0, 0.0, ! 8: base-centered: A - & 0.0, 0.5, -0.5, - & 0.0, 0.5, 0.5/ + & 0.0, 0.5, 0.5, + & 0.0, -0.5, 0.5/ !===> 12: monoclinic-P (mP) !===> 13: monoclinic-P (mS) (mA) (mB) (mC) @@ -76,7 +76,8 @@ latsys = ' ' ; a0 = 0.0 a = 0.0 ; b = 0.0 ; c = 0.0 alpha = 0.0 ; beta = 0.0 ; gamma = 0.0 - + scale = 0.0 + READ (bfh,lattice,err=911,end=911,iostat=ios) IF ( abs(a0) < eps ) a0 = 1.0 @@ -105,10 +106,10 @@ & latsys =='simple-cubic' ) THEN noangles=.true. - i = 1 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 1 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) IF ( a.NE.b .OR. a.NE.c ) err = 11 IF ( ar.NE.br .OR. ar.NE.cr .OR. ar.NE.(pi_const/2.0) ) err = 12 @@ -119,10 +120,10 @@ & latsys =='face-centered-cubic' ) THEN noangles=.true. - i = 2 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 2 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) IF ( a.NE.b .OR. a.NE.c ) err = 21 @@ -132,10 +133,10 @@ & latsys =='body-centered-cubic' ) THEN noangles=.true. - i = 3 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 3 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) IF ( a.NE.b .OR. a.NE.c ) err = 31 @@ -145,10 +146,10 @@ & .OR.latsys =='hexagonal' ) THEN noangles=.true. - i = 4 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 4 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) IF ( a.NE.b ) err = 41 @@ -157,10 +158,11 @@ ELSEIF ( latsys =='hdp' ) THEN noangles=.true. - i = 4 - a1 = lmat((/2,1,3/),1,i) - a2 = -lmat((/2,1,3/),2,i) - a3 = lmat(:,3,i) + i_c = 4 + a1 = lmat((/2,1,3/),1,i_c) + a2 = -lmat((/2,1,3/),2,i_c) + a3 = lmat(:,3,i_c) + i_c = 9 IF ( a.NE.b ) err = 41 @@ -171,10 +173,10 @@ & latsys =='rho'.OR.latsys =='trigonal' ) THEN noangles=.false. - i = 5 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 5 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) IF ( a.NE.b ) err = 51 IF ( alpha.EQ.0.0 .OR. @@ -196,6 +198,7 @@ & latsys =='trigonal2' ) THEN noangles=.false. + i_c = 5 IF ( a.NE.b .OR. a.NE.c ) err = 53 IF ( alpha.NE.beta .OR. alpha.NE.gamma ) err = 54 @@ -223,10 +226,10 @@ & .OR.latsys =='simple-tetragonal' ) THEN noangles=.true. - i = 1 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 1 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) IF ( a.NE.b ) err = 61 IF ( ar.NE.br .OR. ar.NE.cr .OR. ar.NE.(pi_const/2.0) ) err= 62 @@ -237,10 +240,10 @@ & .OR.latsys =='body-centered-tetragonal' ) THEN noangles=.true. - i = 3 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 3 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) IF ( a.NE.b ) err = 61 @@ -250,10 +253,10 @@ & latsys =='simple-orthorhombic' ) THEN noangles=.true. - i = 1 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 1 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) !===> 9: orthorhombic-F (oF) @@ -262,10 +265,10 @@ & latsys =='face-centered-orthorhombic' ) THEN noangles=.true. - i = 2 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 2 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) !===> 10: orthorhombic-I (oI) @@ -274,10 +277,10 @@ & latsys =='body-centered-orthorhombic' ) THEN noangles=.true. - i = 3 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 3 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) !===> 11: orthorhombic-S (oS) (oC) @@ -286,10 +289,10 @@ & latsys =='base-centered-orthorhombic' ) THEN noangles=.true. - i = 6 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 6 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) !===> 11a: orthorhombic-A (oA) @@ -298,10 +301,10 @@ & latsys =='base-centered-orthorhombic2' ) THEN noangles=.true. - i = 8 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 8 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) !===> 11b: orthorhombic-B (oB) @@ -310,10 +313,10 @@ & latsys =='base-centered-orthorhombic3' ) THEN noangles=.true. - i = 7 - a1 = lmat(:,1,i) - a2 = lmat(:,2,i) - a3 = lmat(:,3,i) + i_c = 7 + a1 = lmat(:,1,i_c) + a2 = lmat(:,2,i_c) + a3 = lmat(:,3,i_c) !===> 12: monoclinic-P (mP) ELSEIF ( latsys =='monoclinic-P'.OR.latsys =='mP'.OR @@ -321,6 +324,8 @@ & latsys =='simple-monoclinic' ) THEN noangles=.false. + i_c = 1 + IF ( (abs(alpha-90.0) 13b monoclinic-B (mB) ELSEIF ( latsys =='monoclinic-B'.OR.latsys =='mB'.OR @@ -380,12 +389,40 @@ + ,calledby ="lattice2") ENDIF CALL brvmat ( alpha, beta, gamma, am ) - i = 7 - am = matmul ( am, lmat(:,:,i) ) + am(:,1) = a * am(:,1) + am(:,2) = b * am(:,2) + am(:,3) = c * am(:,3) + i_c = 7 + am = matmul ( am, lmat(:,:,i_c) ) a1 = am(:,1) a2 = am(:,2) a3 = am(:,3) CALL angles( am ) + scale = 1.0 + +!===> 13c monoclinic-I (mI) + ELSEIF ( latsys =='monoclinic-I'.OR.latsys =='mI'.OR + & .latsys =='moI' ) THEN + + noangles=.false. + IF ( (abs(alpha-90.0) 14: triclinic (aP) @@ -393,6 +430,7 @@ & latsys =='tcl' ) THEN noangles=.false. + i_c = 1 CALL brvmat ( alpha, beta, gamma, am ) a1 = am(:,1) a2 = am(:,2) @@ -421,9 +459,11 @@ WRITE (errfh,*) ENDIF - scale(1) = a - scale(2) = b - scale(3) = c + IF (abs(scale(1)) < eps) THEN + scale(1) = a + scale(2) = b + scale(3) = c + ENDIF aa = a0 911 CONTINUE diff --git a/inpgen/set_inp.f90 b/inpgen/set_inp.f90 index caaf7e1e4e2255fedf7fb65db1ffe2fd57de04e0..2152115b12732230f36174bac3460f86e1ae46c3 100644 --- a/inpgen/set_inp.f90 +++ b/inpgen/set_inp.f90 @@ -88,7 +88,7 @@ INTEGER :: nkpt3(3) !HF - LOGICAL :: xmlCoreStates(29,atoms%ntype) + INTEGER :: xmlElectronStates(29,atoms%ntype) LOGICAL :: xmlPrintCoreStates(29,atoms%ntype) REAL :: xmlCoreOccs(2,29,atoms%ntype) REAL :: xmlCoreRefOccs(29) @@ -102,7 +102,7 @@ DATA xmlCoreRefOccs /2,2,2,4,2,2,4,2,4,6,2,4,2,4,6,2,4,2,6,8,4,& & 6,2,4,2,6,8,4,6/ - xmlCoreStates = .FALSE. + xmlElectronStates = noState_const xmlPrintCoreStates = .FALSE. xmlCoreOccs = 0.0 @@ -216,7 +216,7 @@ & infh,xl_buffer,buffer,& & input%jspins,input%film,idlist,xmlCoreRefOccs,& & nline,& - & xmlCoreStates,xmlPrintCoreStates,xmlCoreOccs,& + & xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,& & nel,atoms,enpara) DO n = 1, atoms%ntype @@ -421,7 +421,7 @@ & atoms,obsolete,vacuum,input,stars,sliceplot,banddos,& & cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,& & noel,namex,relcor,a1,a2,a3,scale,dtild,name,& - & xmlCoreStates,xmlPrintCoreStates,xmlCoreOccs,& + & xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,& & atomTypeSpecies,speciesRepAtomType,& & enpara%el0(:,:,1),enpara%ello0(:,:,1),enpara%evac0(:,1)) diff --git a/inpgen/struct_input.f b/inpgen/struct_input.f index a41f24383a1dfbe9461d938d5aa0635388cbe646..5a4e50fb87e2da1b43234afbd31d046a22af5dce 100644 --- a/inpgen/struct_input.f +++ b/inpgen/struct_input.f @@ -9,7 +9,7 @@ > natmax,nop48, X nline,xl_buffer,buffer, < title,film,cal_symm,checkinp,symor, - < cartesian,oldfleur,a1,a2,a3,dvac,aa,scale,noangles, + < cartesian,oldfleur,a1,a2,a3,dvac,aa,scale,noangles,i_c, < factor,natin,atomid,atompos,ngen,mmrot,ttr, < l_hyb,l_soc,l_ss,theta,phi,qss,inistop) @@ -27,7 +27,7 @@ LOGICAL :: cal_symm, checkinp, symor, film LOGICAL :: cartesian,oldfleur,inistop LOGICAL, INTENT (OUT) :: l_hyb,l_soc,l_ss,noangles - INTEGER, INTENT (OUT) :: natin + INTEGER, INTENT (OUT) :: natin,i_c INTEGER, INTENT (OUT) :: ngen REAL, INTENT (OUT) :: aa,theta,phi REAL, INTENT (OUT) :: dvac @@ -140,7 +140,7 @@ IF ( buffer(1:8)=='&lattice' ) THEN CALL lattice2( > buffer,xl_buffer,errfh,bfh,nline, - < a1,a2,a3,aa,scale,noangles,ios ) + < a1,a2,a3,aa,scale,noangles,i_c,ios ) dvac = 0.00 IF ( ios.NE.0 ) THEN WRITE (errfh,*) diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90 index 9db2412556f44d0e307a4bec5b7954dcd1931785..7ffa351dc09af622c82fcf08a950e15d039e76c6 100644 --- a/io/r_inpXML.F90 +++ b/io/r_inpXML.F90 @@ -116,7 +116,7 @@ SUBROUTINE r_inpXML(& INTEGER :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt INTEGER :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW INTEGER :: latticeDef, symmetryDef, nop48, firstAtomOfType - INTEGER :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates + INTEGER :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates INTEGER :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp INTEGER :: ldau_l INTEGER :: speciesEParams(0:3) @@ -158,7 +158,7 @@ SUBROUTINE r_inpXML(& docFilename = "inp.xml"//C_NULL_CHAR DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',& -& '(3p1/2)','(3p3/2)','(4s1/2)','(3d3/2)','(3d5/2)',& +& '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',& & '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',& & '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',& & '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',& @@ -166,11 +166,11 @@ SUBROUTINE r_inpXML(& DATA nobleGasConfigList / '[He]','[Ne]','[Ar]','[Kr]','[Xe]','[Rn]' / DATA nobleGasNumStatesList / 1, 4, 7, 12, 17, 24 / - DATA coreStateNumElecsList / 1, 1, 1, 2, 1, 1, 2, 1, 2, 3, 1, 2, 1, 2,& + DATA coreStateNumElecsList / 1, 1, 1, 2, 1, 1, 2, 2, 3, 1, 1, 2, 1, 2,& & 3, 1, 2, 1, 3, 4, 2, 3, 1, 2, 1, 3, 4, 2, 3 / - DATA coreStateNprncList / 1, 2, 2, 2, 3, 3, 3, 4, 3, 3, 4, 4, 5, 4, 4,& + DATA coreStateNprncList / 1, 2, 2, 2, 3, 3, 3, 3, 3, 4, 4, 4, 5, 4, 4,& & 5, 5, 6, 4, 4, 5, 5, 6, 6, 7, 5, 5, 6, 6 / - DATA coreStateKappaList /-1,-1, 1,-2,-1, 1,-2,-1, 2,-3, 1,-2,-1, 2,-3,& + DATA coreStateKappaList /-1,-1, 1,-2,-1, 1,-2, 2,-3,-1, 1,-2,-1, 2,-3,& & 1,-2,-1, 3,-4, 2,-3, 1,-2,-1, 3,-4, 2,-3 / WRITE(*,*) 'Start reading of inp.xml file' @@ -227,7 +227,7 @@ SUBROUTINE r_inpXML(& ALLOCATE(atoms%taual(3,atoms%nat)) ALLOCATE(atoms%pos(3,atoms%nat)) ALLOCATE(atoms%rmt(atoms%ntype)) - ALLOCATE(atoms%coreStatesProvided(atoms%ntype)) + ALLOCATE(atoms%numStatesProvided(atoms%ntype)) ALLOCATE(atoms%ncv(atoms%ntype)) ! For what is this? ALLOCATE(atoms%ngopr(atoms%nat)) ! For what is this? @@ -1128,7 +1128,7 @@ SUBROUTINE r_inpXML(& ALLOCATE (speciesNames(numSpecies), speciesNLO(numSpecies)) - atoms%coreStatesProvided = .FALSE. + atoms%numStatesProvided = 0 DO iSpecies = 1, numSpecies ! Attributes of species @@ -1242,8 +1242,7 @@ SUBROUTINE r_inpXML(& ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this? enpara%lchange = .FALSE. - dimension%nstd = maxval(atoms%ncst(:)) - dimension%nstd = max(dimension%nstd,30) + dimension%nstd = 29 ALLOCATE(atoms%coreStateOccs(dimension%nstd,2,atoms%ntype)) ALLOCATE(atoms%coreStateNprnc(dimension%nstd,atoms%ntype)) @@ -1265,12 +1264,13 @@ SUBROUTINE r_inpXML(& coreConfigPresent = .FALSE. providedCoreStates = 0 + providedStates = 0 coreStateOccs = 0.0 - WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/coreConfig' + WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig' numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))) IF (numberNodes.EQ.1) THEN coreConfigPresent = .TRUE. - valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))) + valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/coreConfig') token = popFirstStringToken(valueString) DO WHILE (token.NE.' ') WRITE(*,*) TRIM(ADJUSTL(token)) @@ -1303,11 +1303,31 @@ SUBROUTINE r_inpXML(& END IF token = popFirstStringToken(valueString) END DO + numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/valenceConfig') + providedStates = providedCoreStates + IF(numberNodes.EQ.1) THEN + valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/valenceConfig') + token = popFirstStringToken(valueString) + DO WHILE (token.NE.' ') + DO i = 1, 29 + IF (TRIM(ADJUSTL(token)).EQ.coreStateList(i)) THEN + providedStates = providedStates + 1 + IF (providedStates.GT.29) THEN + STOP 'Error: Too many valence states provided in xml input file!' + END IF + coreStateOccs(providedStates,:) = coreStateNumElecsList(i) + coreStateNprnc(providedStates) = coreStateNprncList(i) + coreStateKappa(providedStates) = coreStateKappaList(i) + END IF + END DO + token = popFirstStringToken(valueString) + END DO + END IF END IF ! Explicitely provided core occupations - WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/coreStateOccupation' + WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig/stateOccupation' numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))) IF (numberNodes.GE.1) THEN IF (.NOT.coreConfigPresent) THEN @@ -1325,7 +1345,7 @@ SUBROUTINE r_inpXML(& kappaTemp = coreStateKappaList(j) END IF END DO - DO j = 1, providedCoreStates + DO j = 1, providedStates IF ((nprncTemp.EQ.coreStateNprnc(j)).AND.(kappaTemp.EQ.coreStateKappa(j))) THEN coreStateOccs(j,1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinUp')) coreStateOccs(j,2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinDown')) @@ -1372,15 +1392,15 @@ SUBROUTINE r_inpXML(& WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']/@species' valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))))) IF(TRIM(ADJUSTL(speciesNames(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN - atoms%coreStatesProvided(iType) = coreConfigPresent + atoms%numStatesProvided(iType) = providedStates IF (coreConfigPresent) THEN - IF (providedCoreStates.LT.atoms%ncst(iType)) THEN + IF (providedCoreStates.NE.atoms%ncst(iType)) THEN WRITE(*,*) 'species', TRIM(ADJUSTL(speciesNames(iSpecies))) WRITE(*,*) 'providedCoreStates: ', providedCoreStates WRITE(*,*) 'ncst: ', atoms%ncst(iType) - STOP 'Not enough core states provided!' + STOP 'Wrong number of core states provided!' END IF - DO k = 1, atoms%ncst(iType) + DO k = 1, providedStates !atoms%ncst(iType) atoms%coreStateOccs(k,1,iType) = coreStateOccs(k,1) atoms%coreStateOccs(k,2,iType) = coreStateOccs(k,2) atoms%coreStateNprnc(k,iType) = coreStateNprnc(k) @@ -1396,8 +1416,7 @@ SUBROUTINE r_inpXML(& enpara%ello0(iLLO,iType,jsp) = speciesLOeParams(iLLO) END DO END DO - END IF - ! Energy parameters + ! Energy parameters DO jsp = 1, input%jspins DO l = 0, 3 enpara%el0(l,iType,jsp) = speciesEParams(l) @@ -1406,6 +1425,7 @@ SUBROUTINE r_inpXML(& enpara%el0(l,iType,jsp) = enpara%el0(3,iType,jsp) END DO END DO + END IF END DO DEALLOCATE(speciesLLO,speciesLOeParams,speciesLOEDeriv) END DO @@ -1658,7 +1678,36 @@ SUBROUTINE r_inpXML(& CALL juDFT_error("llo(j,n)>llod",calledby ="inped") END IF END DO - CALL setlomap(iType,atoms) + + ! Replace call to setlomap with the following 3 loops (preliminary). + ! atoms%nlol and atoms%lo1l arrays are strange. This should be solved differently. + DO l = 0,atoms%llod + atoms%nlol(l,iType) = 0 + atoms%lo1l(l,iType) = 0 + END DO + + DO ilo = 1,atoms%nlod + atoms%l_dulo(ilo,iType) = .FALSE. + END DO + + DO ilo = 1,atoms%nlo(iType) +#ifdef CPP_APW + IF (atoms%ulo_der(ilo,iType).EQ.1) THEN + atoms%l_dulo(ilo,iType) = .TRUE. + END IF +#endif + WRITE(6,'(A,I2,A,I2)') 'I use',atoms%ulo_der(ilo,iType),'. derivative of l =',atoms%llo(ilo,iType) + IF (atoms%llo(ilo,iType)>atoms%llod) CALL juDFT_error(" l > llod!!!",calledby="r_inpXML") + l = atoms%llo(ilo,iType) + IF (ilo.EQ.1) THEN + atoms%lo1l(l,iType) = ilo + ELSE + IF (l.NE.atoms%llo(ilo-1,iType)) THEN + atoms%lo1l(l,iType) = ilo + END IF + END IF + atoms%nlol(l,iType) = atoms%nlol(l,iType) + 1 + END DO #ifdef CPP_APW WRITE (6,*) 'atoms%lapw_l(n) = ',atoms%lapw_l(iType) #endif diff --git a/io/w_inpXML.f90 b/io/w_inpXML.f90 index fd4303172fea0de04e270d378edb8e5fe2eda49b..a16fa6a417e8ca8706325a0ec2fd32faf18882dd 100644 --- a/io/w_inpXML.f90 +++ b/io/w_inpXML.f90 @@ -14,12 +14,13 @@ SUBROUTINE w_inpXML(& & atoms,obsolete,vacuum,input,stars,sliceplot,banddos,& & cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,& & noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt,& -& xmlCoreStates,xmlPrintCoreStates,xmlCoreOccs,& +& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,& & atomTypeSpecies,speciesRepAtomType,& & el0,ello0,evac0) USE m_types USE m_juDFT_init + USE m_constants IMPLICIT NONE @@ -47,7 +48,7 @@ SUBROUTINE w_inpXML(& REAL, INTENT (IN) :: a1(3),a2(3),a3(3),scale REAL, INTENT (IN) :: el0(0:3,atoms%ntype),ello0(atoms%nlod,atoms%ntype),evac0(2) REAL, INTENT (IN) :: xmlCoreOccs(2,29,atoms%ntype) - LOGICAL, INTENT (IN) :: xmlCoreStates(29,atoms%ntype) + INTEGER, INTENT (IN) :: xmlElectronStates(29,atoms%ntype) LOGICAL, INTENT (IN) :: xmlPrintCoreStates(29,atoms%ntype) CHARACTER(len=3),INTENT(IN) :: noel(atoms%ntypd) CHARACTER(len=4),INTENT(IN) :: namex @@ -102,7 +103,7 @@ SUBROUTINE w_inpXML(& LOGICAL :: kptGamma, l_relcor INTEGER :: iAtomType, startCoreStates, endCoreStates CHARACTER(len=100) :: xPosString, yPosString, zPosString - CHARACTER(len=200) :: coreStatesString + CHARACTER(len=200) :: coreStatesString, valenceStatesString REAL :: tempTaual(3,atoms%nat) REAL :: a1Temp(3),a2Temp(3),a3Temp(3) REAL :: amatTemp(3,3), bmatTemp(3,3) @@ -110,7 +111,7 @@ SUBROUTINE w_inpXML(& CHARACTER(len=4) :: nobleGasConfigList(6) !'[He]' DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',& -& '(3p1/2)','(3p3/2)','(4s1/2)','(3d3/2)','(3d5/2)',& +& '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',& & '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',& & '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',& & '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',& @@ -406,63 +407,73 @@ SUBROUTINE w_inpXML(& IF (ALL((el0(0:3,iAtomType)-INT(el0(0:3,iAtomType))).LE.0.00000001)) THEN ! - 322 FORMAT(' ') - WRITE (5,322) INT(el0(0,iAtomType)),INT(el0(1,iAtomType)),INT(el0(2,iAtomType)),INT(el0(3,iAtomType)) + 321 FORMAT(' ') + WRITE (5,321) INT(el0(0,iAtomType)),INT(el0(1,iAtomType)),INT(el0(2,iAtomType)),INT(el0(3,iAtomType)) END IF - IF(ANY(xmlCoreStates(:,iAtomType))) THEN + IF(ANY(xmlElectronStates(:,iAtomType).NE.noState_const)) THEN endCoreStates = 1 startCoreStates = 1 coreStatesString = '' + valenceStatesString = '' DO i = 1, 29 - IF (xmlCoreStates(i,iAtomType)) endCoreStates = i + IF (xmlElectronStates(i,iAtomType).EQ.coreState_const) endCoreStates = i END DO IF ((endCoreStates.GE.24).AND.& & (ALL(xmlPrintCoreStates(1:24,iAtomType).EQ..FALSE.)).AND.& -& (ALL(xmlCoreStates(1:24,iAtomType))) ) THEN +& (ALL(xmlElectronStates(1:24,iAtomType).EQ.coreState_const)) ) THEN coreStatesString = nobleGasConfigList(6) startCoreStates = 25 ELSE IF ((endCoreStates.GE.17).AND.& & (ALL(xmlPrintCoreStates(1:17,iAtomType).EQ..FALSE.)).AND.& -& (ALL(xmlCoreStates(1:17,iAtomType)))) THEN +& (ALL(xmlElectronStates(1:17,iAtomType).EQ.coreState_const))) THEN coreStatesString = nobleGasConfigList(5) startCoreStates = 18 ELSE IF ((endCoreStates.GE.12).AND.& & (ALL(xmlPrintCoreStates(1:12,iAtomType).EQ..FALSE.)).AND.& -& (ALL(xmlCoreStates(1:12,iAtomType)))) THEN +& (ALL(xmlElectronStates(1:12,iAtomType).EQ.coreState_const))) THEN coreStatesString = nobleGasConfigList(4) startCoreStates = 13 ELSE IF ((endCoreStates.GE.7).AND.& & (ALL(xmlPrintCoreStates(1:7,iAtomType).EQ..FALSE.)).AND.& -& (ALL(xmlCoreStates(1:7,iAtomType)))) THEN +& (ALL(xmlElectronStates(1:7,iAtomType).EQ.coreState_const))) THEN coreStatesString = nobleGasConfigList(3) startCoreStates = 8 ELSE IF ((endCoreStates.GE.4).AND.& & (ALL(xmlPrintCoreStates(1:4,iAtomType).EQ..FALSE.)).AND.& -& (ALL(xmlCoreStates(1:4,iAtomType)))) THEN +& (ALL(xmlElectronStates(1:4,iAtomType).EQ.coreState_const))) THEN coreStatesString = nobleGasConfigList(2) startCoreStates = 5 ELSE IF ((endCoreStates.GE.1).AND.& & (ALL(xmlPrintCoreStates(1:1,iAtomType).EQ..FALSE.)).AND.& -& (ALL(xmlCoreStates(1:1,iAtomType)))) THEN +& (ALL(xmlElectronStates(1:1,iAtomType).EQ.coreState_const))) THEN coreStatesString = nobleGasConfigList(1) startCoreStates = 2 END IF DO i = startCoreStates, endCoreStates - IF(xmlCoreStates(i,iAtomType)) THEN + IF(xmlElectronStates(i,iAtomType).EQ.coreState_const) THEN coreStatesString = TRIM(ADJUSTL(coreStatesString)) // ' ' // coreStateList(i) END IF END DO + DO i = 1, 29 + IF(xmlElectronStates(i,iAtomType).EQ.valenceState_const) THEN + valenceStatesString = TRIM(ADJUSTL(valenceStatesString)) // ' ' // coreStateList(i) + END IF + END DO + WRITE (5,'(a)') ' ' ! [He] (2s1/2) (2p1/2) (2p3/2) - 323 FORMAT(' ',a,'') - WRITE(5,323) TRIM(ADJUSTL(coreStatesString)) - DO i = startCoreStates, endCoreStates - IF ((xmlCoreStates(i,iAtomType)).AND.(xmlPrintCoreStates(i,iAtomType))) THEN + 322 FORMAT(' ',a,'') + WRITE(5,322) TRIM(ADJUSTL(coreStatesString)) + 323 FORMAT(' ',a,'') + WRITE(5,323) TRIM(ADJUSTL(valenceStatesString)) + DO i = startCoreStates, 29 + IF ((xmlElectronStates(i,iAtomType).NE.noState_const).AND.(xmlPrintCoreStates(i,iAtomType))) THEN ! - 325 FORMAT(' ') + 325 FORMAT(' ') WRITE(5,325) coreStateList(i), xmlCoreOccs(1,i,iAtomType), xmlCoreOccs(2,i,iAtomType) END IF END DO + WRITE (5,'(a)') ' ' END IF DO ilo = 1, atoms%nlo(iAtomType) diff --git a/io/xml/inputSchema.h b/io/xml/inputSchema.h index f5b60124347db36ce08fca14db6ce3bc5a2c1796..be4a9917d8664406d356649ae12c472f187c214a 100644 --- a/io/xml/inputSchema.h +++ b/io/xml/inputSchema.h @@ -1091,81 +1091,204 @@ unsigned char FleurInputSchema_xsd[] = { 0x65, 0x6d, 0x65, 0x6e, 0x74, 0x20, 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0x0a, 0x20, - 0x20, 0x20, 0x3c, 0x2f, 0x78, 0x73, 0x64, 0x3a, 0x73, 0x69, 0x6d, 0x70, - 0x6c, 0x65, 0x54, 0x79, 0x70, 0x65, 0x3e, 0x0a, 0x0a, 0x3c, 0x2f, 0x78, - 0x73, 0x64, 0x3a, 0x73, 0x63, 0x68, 0x65, 0x6d, 0x61, 0x3e, 0x0a + 0x65, 0x54, 0x79, 0x70, 0x65, 0x3e, 0x0a, 0x0a, 0x3c, 0x2f, 0x78, 0x73, + 0x64, 0x3a, 0x73, 0x63, 0x68, 0x65, 0x6d, 0x61, 0x3e, 0x0a }; -unsigned int FleurInputSchema_xsd_len = 32807; +unsigned int FleurInputSchema_xsd_len = 33226; diff --git a/main/fleur_init.F90 b/main/fleur_init.F90 index 0c3c5be7b2137f804cf1cb6cce72bf62ed3a7c91..f20bfcef334934b164d58e6c9e8aab61bf275fdb 100644 --- a/main/fleur_init.F90 +++ b/main/fleur_init.F90 @@ -159,7 +159,7 @@ ALLOCATE ( enpara%enmix(dimension%jspd),sym%d_wgn(-3:3,-3:3,3,sym%nop) ) ALLOCATE ( atoms%ulo_der(atoms%nlod,atoms%ntypd) ) ALLOCATE ( noco%soc_opt(atoms%ntypd+2) ) - ALLOCATE ( atoms%coreStatesProvided(atoms%ntypd)) + ALLOCATE ( atoms%numStatesProvided(atoms%ntypd)) !+odim ALLOCATE ( oneD%ig1(-oneD%odd%k3:oneD%odd%k3,-oneD%odd%M:oneD%odd%M) ) ALLOCATE ( oneD%kv1(2,oneD%odd%n2d),oneD%nstr1(oneD%odd%n2d) ) @@ -177,7 +177,7 @@ hybrid%ddist = 1. ! - atoms%coreStatesProvided(:) = .FALSE. + atoms%numStatesProvided(:) = 0 atoms%vr0(:) = 0.0 jij%M(:) = 0.0 diff --git a/optional/atom2.f90 b/optional/atom2.f90 index 4f21d8d8e67435f0595aa01ff3bfacf099c170b8..3255743298b95dd5a21a23125c8f9ee3ada7acb5 100644 --- a/optional/atom2.f90 +++ b/optional/atom2.f90 @@ -73,7 +73,7 @@ enddo rn = rad(n) bmu_l = atoms%bmu(ntyp) - CALL setcor(ntyp,input%jspins,atoms,bmu_l, nst,kappa,nprnc,occ) + CALL setcor(ntyp,input%jspins,atoms,input,bmu_l, nst,kappa,nprnc,occ) ! !---> for electric field case (sigma.ne.0), add the extra charge diff --git a/orbdep/mcd_init.f90 b/orbdep/mcd_init.f90 index 34daab30983a1eec88d61716ea5b608415a58851..00ae10f8ddd2033d47314d7f9db70691814801a7 100644 --- a/orbdep/mcd_init.f90 +++ b/orbdep/mcd_init.f90 @@ -57,7 +57,7 @@ CONTAINS ncore(itype) = 0 bmu = 0.0 - CALL setcor(itype,1,atoms,bmu, nst,kappa,nprnc,occ) + CALL setcor(itype,1,atoms,input,bmu, nst,kappa,nprnc,occ) DO ispin = jspin, jspin