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fleur
Commit 00150313 authored by Gregor Michalicek's avatar Gregor Michalicek
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First preparations for the introduction of the CPP_600 replacement

parent 82fa8155
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Showing with 144 additions and 56 deletions
global/types.F90
View file @ 00150313
......@@ -232,7 +232,7 @@
INTEGER,ALLOCATABLE ::nlhtyp(:)
!atom mapped to by inversion (nat
INTEGER,ALLOCATABLE ::invsat(:)
!Claculate forces for this atom?
!Calculate forces for this atom?
LOGICAL,ALLOCATABLE :: l_geo(:)
!MT-Radius (ntype)
REAL,ALLOCATABLE::rmt(:)
......@@ -252,6 +252,12 @@
REAL,ALLOCATABLE::taual(:,:)
!labels
CHARACTER(LEN=20), ALLOCATABLE :: label(:)
!name and other data of explicitely provided xc functional
CHARACTER(len=4), ALLOCATABLE :: namex(:)
INTEGER, ALLOCATABLE :: icorr(:)
INTEGER, ALLOCATABLE :: igrd(:)
INTEGER, ALLOCATABLE :: krla(:)
LOGICAL, ALLOCATABLE :: relcor(:)
!lda_u information(ntype)
CHARACTER(len=20), ALLOCATABLE :: speciesName(:)
TYPE(t_utype),ALLOCATABLE::lda_u(:)
......
init/initParallelProcesses.F90
View file @ 00150313
......@@ -203,6 +203,15 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
oneD%pgft1y(0:1),oneD%pgft1yy(0:1))
END IF
! Explicit atom-dependent xc functional
ALLOCATE(atoms%namex(atoms%ntype))
ALLOCATE(atoms%relcor(atoms%ntype))
ALLOCATE(atoms%icorr(atoms%ntype))
ALLOCATE(atoms%igrd(atoms%ntype))
ALLOCATE(atoms%krla(atoms%ntype))
atoms%namex = ''
atoms%icorr = -99
oneD%odd%nq2 = oneD%odd%n2d
atoms%vr0(:) = 0.0
jij%M(:) = 0.0
......
io/r_inpXML.F90
View file @ 00150313
......@@ -141,6 +141,10 @@ SUBROUTINE r_inpXML(&
CHARACTER(LEN=11) :: latticeType
CHARACTER(LEN=50) :: versionString
CHARACTER(LEN=4) :: namexSpecies
LOGICAL :: relcorSpecies
INTEGER :: icorrSpecies, igrdSpecies, krlaSpecies
INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
INTEGER, ALLOCATABLE :: loOrderList(:)
INTEGER, ALLOCATABLE :: speciesNLO(:)
......@@ -224,6 +228,14 @@ SUBROUTINE r_inpXML(&
ALLOCATE(atoms%pos(3,atoms%nat))
ALLOCATE(atoms%rmt(atoms%ntype))
ALLOCATE(atoms%numStatesProvided(atoms%ntype))
ALLOCATE(atoms%namex(atoms%ntype))
ALLOCATE(atoms%icorr(atoms%ntype))
ALLOCATE(atoms%igrd(atoms%ntype))
ALLOCATE(atoms%krla(atoms%ntype))
ALLOCATE(atoms%relcor(atoms%ntype))
atoms%namex = ''
atoms%icorr = -99
ALLOCATE(atoms%ncv(atoms%ntype)) ! For what is this?
ALLOCATE(atoms%ngopr(atoms%nat)) ! For what is this?
......@@ -1124,64 +1136,13 @@ SUBROUTINE r_inpXML(&
relcor = 'relativistic'
END IF
xcpot%icorr = -99
! l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
IF (namex.EQ.'exx ') xcpot%icorr = icorr_exx
IF (namex.EQ.'hf ') xcpot%icorr = icorr_hf
IF (namex.EQ.'l91 ') xcpot%icorr = -1
IF (namex.EQ.'x-a ') xcpot%icorr = 0
IF (namex.EQ.'wign') xcpot%icorr = 1
IF (namex.EQ.'mjw') xcpot%icorr = 2
IF (namex.EQ.'hl') xcpot%icorr = 3
IF (namex.EQ.'bh') xcpot%icorr = 3
IF (namex.EQ.'vwn') xcpot%icorr = 4
IF (namex.EQ.'pz') xcpot%icorr = 5
IF (namex.EQ.'pw91') xcpot%icorr = 6
! pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
! rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
! Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
IF (namex.eq.'pbe') xcpot%icorr = 7
IF (namex.eq.'rpbe') xcpot%icorr = 8
IF (namex.eq.'Rpbe') xcpot%icorr = 9
IF (namex.eq.'wc') xcpot%icorr = 10
! wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
IF (namex.eq.'PBEs') xcpot%icorr = 11
! PBEs: PBE for solids ( arXiv:0711.0156v2 )
IF (namex.eq.'pbe0') xcpot%icorr = icorr_pbe0
! hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
IF (namex.eq.'hse ') xcpot%icorr = icorr_hse
IF (namex.eq.'vhse') xcpot%icorr = icorr_vhse
! local part of HSE
IF (namex.eq.'lhse') xcpot%icorr = icorr_hseloc
IF (xcpot%icorr == -99) THEN
WRITE(6,*) 'Name of XC-potential not recognized. Use one of:'
WRITE(6,*) 'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,'//&
& 'wc,PBEs,pbe0,hf,hse,lhse'
CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML")
END IF
xcpot%igrd = 0
CALL getXCParameters(namex,l_relcor,xcpot%icorr,xcpot%igrd,input%krla)
obsolete%lwb=.FALSE.
IF (xcpot%icorr.GE.6) THEN
xcpot%igrd = 1
! Am I sure about the following 2 lines? They were included in a similar section in rw_inp
obsolete%ndvgrd=6
obsolete%chng=-0.1e-11
END IF
input%krla = 0
IF (l_relcor) THEN
input%krla = 1
IF (xcpot%igrd.EQ.1) THEN
WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
WRITE(6,*) 'only without relativistic corrections !'
CALL juDFT_error("relativistic corrections + GGA not implemented",&
& calledby ="r_inpXML")
END IF
END IF
IF (xcpot%icorr.eq.0) WRITE(6,*) 'WARNING: using X-alpha for XC!'
IF (xcpot%icorr.eq.1) WRITE(6,*) 'INFO : using Wigner for XC!'
IF ((xcpot%icorr.eq.2).and.(namex.NE.'mjw')) WRITE(6,*) 'CAUTION: using MJW(BH) for XC!'
IF ((xcpot%icorr.EQ.-1).OR.(xcpot%icorr.GE.6)) THEN
obsolete%ndvgrd = max(obsolete%ndvgrd,3)
......@@ -1364,6 +1325,21 @@ SUBROUTINE r_inpXML(&
speciesEParams(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@d'))
speciesEParams(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@f'))
! Explicitely provided xc functional
WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/xcFunctional'
numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
namexSpecies = ''
relcorSpecies = .FALSE.
icorrSpecies = -99
igrdSpecies = 0
krlaSpecies = 0
IF (numberNodes.EQ.1) THEN
namexSpecies = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
relcorSpecies = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@relativisticCorrections'))
CALL getXCParameters(namexSpecies,relcorSpecies,icorrSpecies,igrdSpecies,krlaSpecies)
END IF
! Explicitely provided core configurations
coreConfigPresent = .FALSE.
......@@ -1545,6 +1521,12 @@ SUBROUTINE r_inpXML(&
enpara%el0(l,iType,jsp) = enpara%el0(3,iType,jsp)
END DO
END DO
! Explicit xc functional
atoms%namex(iType) = namexSpecies
atoms%relcor(iType) = relcorSpecies
atoms%icorr(iType) = icorrSpecies
atoms%igrd(iType) = igrdSpecies
atoms%krla(iType) = krlaSpecies
END IF
END DO
DEALLOCATE(loOrderList)
......@@ -1915,6 +1897,76 @@ SUBROUTINE r_inpXML(&
END SUBROUTINE r_inpXML
SUBROUTINE getXCParameters(namex,relcor,icorr,igrd,krla)
USE m_juDFT
USE m_icorrkeys
IMPLICIT NONE
CHARACTER(LEN=4), INTENT(IN) :: namex
LOGICAL, INTENT(IN) :: relcor
INTEGER, INTENT(OUT) :: icorr
INTEGER, INTENT(OUT) :: igrd
INTEGER, INTENT(OUT) :: krla
icorr = -99
! l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
IF (namex.EQ.'exx ') icorr = icorr_exx
IF (namex.EQ.'hf ') icorr = icorr_hf
IF (namex.EQ.'l91 ') icorr = -1
IF (namex.EQ.'x-a ') icorr = 0
IF (namex.EQ.'wign') icorr = 1
IF (namex.EQ.'mjw') icorr = 2
IF (namex.EQ.'hl') icorr = 3
IF (namex.EQ.'bh') icorr = 3
IF (namex.EQ.'vwn') icorr = 4
IF (namex.EQ.'pz') icorr = 5
IF (namex.EQ.'pw91') icorr = 6
! pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
! rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
! Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
IF (namex.eq.'pbe') icorr = 7
IF (namex.eq.'rpbe') icorr = 8
IF (namex.eq.'Rpbe') icorr = 9
IF (namex.eq.'wc') icorr = 10
! wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
IF (namex.eq.'PBEs') icorr = 11
! PBEs: PBE for solids ( arXiv:0711.0156v2 )
IF (namex.eq.'pbe0') icorr = icorr_pbe0
! hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
IF (namex.eq.'hse ') icorr = icorr_hse
IF (namex.eq.'vhse') icorr = icorr_vhse
! local part of HSE
IF (namex.eq.'lhse') icorr = icorr_hseloc
IF (icorr == -99) THEN
WRITE(6,*) 'Name of XC-potential not recognized. Use one of:'
WRITE(6,*) 'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,wc,PBEs,pbe0,hf,hse,lhse'
CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML")
END IF
igrd = 0
IF (icorr.GE.6) THEN
igrd = 1
END IF
krla = 0
IF (relcor) THEN
krla = 1
IF (igrd.EQ.1) THEN
WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
WRITE(6,*) 'only without relativistic corrections !'
CALL juDFT_error("relativistic corrections + GGA not implemented", calledby ="r_inpXML")
END IF
END IF
IF (icorr.eq.0) WRITE(6,*) 'WARNING: using X-alpha for XC!'
IF (icorr.eq.1) WRITE(6,*) 'INFO : using Wigner for XC!'
IF ((icorr.eq.2).and.(namex.NE.'mjw')) WRITE(6,*) 'CAUTION: using MJW(BH) for XC!'
END SUBROUTINE getXCParameters
SUBROUTINE getIntegerSequenceFromString(string, sequence, count)
IMPLICIT NONE
......
io/xml/inputSchema.h
View file @ 00150313
......@@ -1118,6 +1118,14 @@ unsigned char FleurInputSchema_xsd[] = {
0x65, 0x6e, 0x74, 0x20, 0x6d, 0x61, 0x78, 0x4f, 0x63, 0x63, 0x75, 0x72,
0x73, 0x3d, 0x22, 0x31, 0x22, 0x20, 0x6d, 0x69, 0x6e, 0x4f, 0x63, 0x63,
0x75, 0x72, 0x73, 0x3d, 0x22, 0x30, 0x22, 0x20, 0x6e, 0x61, 0x6d, 0x65,
0x3d, 0x22, 0x78, 0x63, 0x46, 0x75, 0x6e, 0x63, 0x74, 0x69, 0x6f, 0x6e,
0x61, 0x6c, 0x22, 0x20, 0x74, 0x79, 0x70, 0x65, 0x3d, 0x22, 0x58, 0x43,
0x46, 0x75, 0x6e, 0x63, 0x74, 0x69, 0x6f, 0x6e, 0x61, 0x6c, 0x54, 0x79,
0x70, 0x65, 0x22, 0x2f, 0x3e, 0x0a, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20,
0x20, 0x20, 0x20, 0x3c, 0x78, 0x73, 0x64, 0x3a, 0x65, 0x6c, 0x65, 0x6d,
0x65, 0x6e, 0x74, 0x20, 0x6d, 0x61, 0x78, 0x4f, 0x63, 0x63, 0x75, 0x72,
0x73, 0x3d, 0x22, 0x31, 0x22, 0x20, 0x6d, 0x69, 0x6e, 0x4f, 0x63, 0x63,
0x75, 0x72, 0x73, 0x3d, 0x22, 0x30, 0x22, 0x20, 0x6e, 0x61, 0x6d, 0x65,
0x3d, 0x22, 0x66, 0x6f, 0x72, 0x63, 0x65, 0x22, 0x20, 0x74, 0x79, 0x70,
0x65, 0x3d, 0x22, 0x46, 0x6f, 0x72, 0x63, 0x65, 0x54, 0x79, 0x70, 0x65,
0x22, 0x2f, 0x3e, 0x0a, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20,
......@@ -2946,4 +2954,4 @@ unsigned char FleurInputSchema_xsd[] = {
0x0a, 0x3c, 0x2f, 0x78, 0x73, 0x64, 0x3a, 0x73, 0x63, 0x68, 0x65, 0x6d,
0x61, 0x3e, 0x0a
};
unsigned int FleurInputSchema_xsd_len = 35343;
unsigned int FleurInputSchema_xsd_len = 35439;
main/fleur_init.F90
View file @ 00150313
......@@ -289,7 +289,15 @@
& hybrid%select2(4,atoms%ntype),hybrid%lcutm2(atoms%ntype),hybrid%lcutwf(atoms%ntype) )
ALLOCATE ( hybrid%ddist(DIMENSION%jspd) )
hybrid%ddist = 1.
!
! Explicit atom-dependent xc functional
ALLOCATE(atoms%namex(atoms%ntype))
ALLOCATE(atoms%relcor(atoms%ntype))
ALLOCATE(atoms%icorr(atoms%ntype))
ALLOCATE(atoms%igrd(atoms%ntype))
ALLOCATE(atoms%krla(atoms%ntype))
atoms%namex = ''
atoms%icorr = -99
atoms%numStatesProvided(:) = 0
......
mpi/mpi_bc_all.F90
View file @ 00150313
......@@ -267,6 +267,11 @@ CONTAINS
CALL MPI_BCAST(hybrid%lcutm2,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
!--- HF>
CALL MPI_BCAST(atoms%relcor,atoms%ntype,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%icorr,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%igrd,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%krla,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
IF(input%l_inpXML) THEN
n = dimension%nstd*atoms%ntype
CALL MPI_BCAST(atoms%numStatesProvided,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
......
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