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fleur
Commit ac51edc4 authored by Gregor Michalicek's avatar Gregor Michalicek
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Move reading of density matrix mixing parameter out of SCF loop

parent 6e605703
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Showing with 91 additions and 78 deletions
global/types.F90
View file @ ac51edc4
......@@ -582,6 +582,9 @@ MODULE m_types
TYPE(t_efield)::efield
LOGICAL :: l_core_confpot
LOGICAL :: l_useapw
LOGICAL :: ldauLinMix
REAL :: ldauMixParam
REAL :: ldauSpinf
END TYPE t_input
TYPE t_sliceplot
......
io/cdn_io.F90
View file @ ac51edc4
......@@ -1159,16 +1159,17 @@ MODULE m_cdn_io
SUBROUTINE readDensityMatrix(input, atoms, n_mmp, l_error)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_atoms), INTENT(IN) :: atoms
COMPLEX, INTENT(OUT) :: n_mmp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,&
-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,&
atoms%n_u,input%jspins)
LOGICAL, INTENT(OUT) :: l_error
INTEGER :: mode, ioStatus
LOGICAL :: l_exist
CHARACTER(LEN=30) :: filename
TYPE(t_input), INTENT(INOUT) :: input
TYPE(t_atoms), INTENT(IN) :: atoms
COMPLEX, INTENT(OUT) :: n_mmp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,&
-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,&
atoms%n_u,input%jspins)
LOGICAL, INTENT(OUT) :: l_error
INTEGER :: mode, ioStatus, numLines, iofl, i
LOGICAL :: l_exist
CHARACTER(LEN=30) :: filename
REAL :: alpha, spinf
l_error = .FALSE.
ioStatus = 0
......@@ -1201,7 +1202,30 @@ MODULE m_cdn_io
OPEN (69,file=TRIM(ADJUSTL(filename)),status='unknown',form='formatted')
READ (69,'(7f20.13)',IOSTAT=ioStatus) n_mmp
REWIND(69)
numLines = 0
DO
READ (69,*,iostat=iofl)
IF (iofl < 0) EXIT
numLines = numLines + 1
END DO
IF (MOD(numLines,14*input%jspins) == 1) THEN !read in alpha, spinf in this case
REWIND(69)
DO i = 1, numLines-1
READ (69,*,iostat=iofl)
END DO
READ (69,'(2(6x,f5.3))',IOSTAT=ioStatus) alpha, spinf
IF(input%ldauLinMix.AND.(input%ldauMixParam.LT.0.0)) THEN
input%ldauMixParam = alpha
input%ldauSpinf = spinf
END IF
ELSE IF (MOD(numLines,14*input%jspins).NE.0) THEN
CALL juDFT_error("strange n_mmp_mat-file...",calledby ="readDensityMatrix")
ELSE IF(input%ldauMixParam.LT.0.0) THEN
input%ldauLinMix = .FALSE.
END IF
CLOSE(69)
! IF (ioStatus.NE.0) THEN
! l_error = .TRUE.
! RETURN
......
main/cdngen.F90
View file @ ac51edc4
......@@ -162,7 +162,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
END DO
! lda+u
IF ((atoms%n_u.GT.0).and.(mpi%irank.EQ.0)) CALL u_mix(atoms,input%jspins,inDen%mmpMat,outDen%mmpMat)
IF ((atoms%n_u.GT.0).and.(mpi%irank.EQ.0)) CALL u_mix(input,atoms,inDen%mmpMat,outDen%mmpMat)
!+t3e
IF (mpi%irank.EQ.0) THEN
......
main/fleur.F90
View file @ ac51edc4
......@@ -196,10 +196,18 @@ CONTAINS
IF (isDensityMatrixPresent().AND.atoms%n_u>0) THEN
CALL readDensityMatrix(input,atoms,inDen%mmpMat,l_error)
IF(l_error) CALL juDFT_error('Error in reading density matrix!',calledby='fleur')
ELSE
ELSE IF (atoms%n_u>0) THEN
IF(input%ldauLinMix) THEN
input%ldauMixParam = 0.05
input%ldauSpinf = 1.0
END IF
inDen%mmpMat = CMPLX(0.0,0.0)
END IF
END IF
#ifdef CPP_MPI
CALL MPI_BCAST(input%ldauMixParam,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%ldauSpinf,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
#endif
! Initialize and load inDen density (end)
! Initialize potentials (start)
......
main/fleur_init.F90
View file @ ac51edc4
......@@ -143,6 +143,9 @@
CALL initWannierDefaults(wann)
input%minDistance = 0.0
input%ldauLinMix = .TRUE.
input%ldauMixParam = -1.0
input%ldauSpinf = 1.0
kpts%ntet = 1
kpts%numSpecialPoints = 1
IF (input%l_inpXML) THEN
......
main/mix.F90
View file @ ac51edc4
......@@ -101,32 +101,21 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
2*vacuum%nmzd*vacuum%nvac
END IF
! LDA+U (start)
n_mmpTemp = inDen%mmpMat
n_u_keep=atoms%n_u
INQUIRE (file='n_mmp_mat',exist=l_ldaU)
IF (l_ldaU) THEN
IF (isDensityMatrixPresent()) THEN
!In an LDA+U caclulation, also the density matrix is included in the
!supervectors (sm,fsm) if no mixing factors are in the n_mmp_mat-file
OPEN (69,file='n_mmp_mat',status='old',form='formatted')
i = 0
DO
READ (69,*,iostat=iofl)
IF (iofl < 0) EXIT
i = i + 1
END DO
CLOSE (69)
IF ( MOD(i,14*input%jspins) == 1 ) THEN ! was already mixed in u_mix
!supervectors (sm,fsm) if no linear mixing is performed on it.
IF(input%ldauLinMix) THEN
atoms%n_u = 0
ELSE IF ( MOD(i,28*input%jspins)== 0 ) THEN ! mix here
mmap = mmap + 7 * 7 * 2 * atoms%n_u * input%jspins ! add 7*7 complex numbers per atoms%n_u and spin
ELSE
CALL juDFT_error("strange n_mmp_mat-file...",calledby ="mix")
mmap = mmap + 7 * 7 * 2 * atoms%n_u * input%jspins ! add 7*7 complex numbers per atoms%n_u and spin
END IF
ELSE
atoms%n_u=0
END IF ! l_ldaU
atoms%n_u = 0
END IF
! LDA+U (end)
ALLOCATE (sm(mmap),fsm(mmap))
......
mix/u_mix.f90
View file @ ac51edc4
......@@ -12,19 +12,20 @@ MODULE m_umix
! --------------------------------------------------------
! Extension to multiple U per atom type by G.M. 2017
CONTAINS
SUBROUTINE u_mix(atoms,jspins,n_mmp_in,n_mmp_out)
SUBROUTINE u_mix(input,atoms,n_mmp_in,n_mmp_out)
USE m_types
USE m_cdn_io
USE m_nmat_rot
USE m_xmlOutput
! ... Arguments
IMPLICIT NONE
TYPE(t_input),INTENT(IN) :: input
TYPE(t_atoms),INTENT(IN) :: atoms
INTEGER, INTENT (IN) :: jspins
COMPLEX, INTENT (INOUT) :: n_mmp_out(-3:3,-3:3,atoms%n_u,jspins)
COMPLEX, INTENT (INOUT) :: n_mmp_in (-3:3,-3:3,atoms%n_u,jspins)
COMPLEX, INTENT (INOUT) :: n_mmp_out(-3:3,-3:3,atoms%n_u,input%jspins)
COMPLEX, INTENT (INOUT) :: n_mmp_in (-3:3,-3:3,atoms%n_u,input%jspins)
!
! ... Locals ...
INTEGER j,k,iofl,l,itype,ios,i_u,jsp,lty(atoms%n_u)
......@@ -52,13 +53,13 @@ CONTAINS
END DO
CLOSE (68)
zero = 0.0
CALL nmat_rot(zero,-theta,-phi,3,atoms%n_u,jspins,lty,n_mmp_out)
CALL nmat_rot(zero,-theta,-phi,3,atoms%n_u,input%jspins,lty,n_mmp_out)
END IF
! Write out n_mmp_out to out.xml file
CALL openXMLElementNoAttributes('ldaUDensityMatrix')
DO jsp = 1, jspins
DO jsp = 1, input%jspins
DO i_u = 1, atoms%n_u
l = atoms%lda_u(i_u)%l
itype = atoms%lda_u(i_u)%atomType
......@@ -78,26 +79,22 @@ CONTAINS
END DO
CALL closeXMLElement('ldaUDensityMatrix')
!
! check for LDA+U and open density-matrix - file
!
INQUIRE (file='n_mmp_mat',exist=n_exist)
! Check whether density matrix is present and open density-matrix - file
n_exist = isDensityMatrixPresent()
OPEN (69,file='n_mmp_mat',status='unknown',form='formatted')
IF (n_exist) THEN
ALLOCATE ( n_mmp(-3:3,-3:3,atoms%n_u,jspins))
READ (69,9000) n_mmp(:,:,:,:)
n_mmp = CMPLX(0.0,0.0)
READ (69,'(2(6x,f5.3))',IOSTAT=iofl) alpha,spinf
IF ( iofl == 0 ) THEN
!
! mix here straight with given mixing factors
!
REWIND (69)
IF (input%ldauLinMix) THEN
! mix here straight with given mixing factors
ALLOCATE (n_mmp(-3:3,-3:3,atoms%n_u,input%jspins))
alpha = input%ldauMixParam
spinf = input%ldauSpinf
sum1 = 0.0
IF (jspins.EQ.1) THEN
IF (input%jspins.EQ.1) THEN
DO i_u = 1, atoms%n_u
DO j = -3,3
DO k = -3,3
......@@ -135,18 +132,11 @@ CONTAINS
WRITE (69,9000) n_mmp
WRITE (69,'(2(a6,f5.3))') 'alpha=',alpha,'spinf=',spinf
n_mmp_in = n_mmp
DEALLOCATE (n_mmp)
ELSE ! input%ldauLinMix
ELSEIF (iofl > 0 ) THEN
!
! read error ; stop
!
WRITE (6,*) 'ERROR READING mixing factors in n_mmp_mat'
WRITE (6,'(2(a6,f5.3))') 'alpha=',alpha,'spinf=',spinf
CALL juDFT_error("ERROR READING n_mmp_mat", calledby ="u_mix")
ELSE
!
! calculate distance and write new n_mmp to mix in broyden.F
!
sum1 = 0.0
DO i_u = 1, atoms%n_u
DO j = -3,3
......@@ -155,7 +145,7 @@ CONTAINS
END DO
END DO
END DO
IF (jspins.EQ.1) THEN
IF (input%jspins.EQ.1) THEN
WRITE (6,'(a16,f12.6)') 'n_mmp distance =',sum1
ELSE
sum2 = 0.0
......@@ -175,20 +165,15 @@ CONTAINS
WRITE(6,'(14f12.6)') (n_mmp_out(k,j,1,2),k=-3,3)
END DO
END IF
REWIND(69)
WRITE (69,9000) n_mmp_in
WRITE (69,9000) n_mmp_out
END IF ! iofl == 0
DEALLOCATE (n_mmp)
ELSE
!
END IF ! input%ldauLinMix
ELSE ! isDensityMatrixPresent()
! first time with lda+u; write new n_mmp
!
WRITE (69,9000) n_mmp_out
WRITE (69,'(2(a6,f5.3))') 'alpha=',0.05,'spinf=',1.0
WRITE (69,'(2(a6,f5.3))') 'alpha=',input%ldauMixParam,'spinf=',input%ldauSpinf
n_mmp_in = n_mmp_out
END IF
END IF ! isDensityMatrixPresent()
9000 FORMAT(7f20.13)
......
mpi/mpi_bc_all.F90
View file @ ac51edc4
......@@ -40,8 +40,8 @@ CONTAINS
REAL rdum
! .. Local Arrays ..
INTEGER i(39),ierr(3)
REAL r(30)
LOGICAL l(44)
REAL r(32)
LOGICAL l(45)
! ..
! .. External Subroutines..
#ifdef CPP_MPI
......@@ -65,7 +65,7 @@ CONTAINS
r(19)=cell%volint ; r(20)=hybrid%gcutm1 ; r(21)=hybrid%tolerance1 ; r(22)=0.0
r(23)=0.0 ; r(24)=input%delgau ; r(25)=input%tkb ; r(26)=input%efield%vslope
r(27)=0.0 ; r(28)=0.0!r(27)=aMix_VHSE() ; r(28)=omega_VHSE()
r(29)=input%minDistance ; r(30)=obsolete%chng
r(29)=input%minDistance ; r(30)=obsolete%chng ; r(31)=input%ldauMixParam ; r(32)=input%ldauSpinf
l(1)=input%eonly ; l(2)=input%l_useapw ; l(3)=input%secvar ; l(4)=sym%zrfs ; l(5)=input%film
l(6)=sym%invs ; l(7)=sym%invs2 ; l(8)=input%l_bmt ; l(9)=input%l_f ; l(10)=input%cdinf
......@@ -77,7 +77,7 @@ CONTAINS
l(34)=banddos%l_mcd ; l(35)=input%sso_opt(1)
l(36)=input%sso_opt(2) ; l(37)=obsolete%pot8; l(38)=input%efield%l_segmented
l(39)=sym%symor ; l(40)=input%frcor ; l(41)=input%tria ; l(42)=input%efield%dirichlet
l(43)=input%efield%l_dirichlet_coeff ; l(44)=input%l_coreSpec
l(43)=input%efield%l_dirichlet_coeff ; l(44)=input%l_coreSpec ; l(45)=input%ldauLinMix
ENDIF
!
CALL MPI_BCAST(i,SIZE(i),MPI_INTEGER,0,mpi%mpi_comm,ierr)
......@@ -99,6 +99,7 @@ CONTAINS
vacuum%locx(1)=r(11); vacuum%locx(2)=r(12); vacuum%locy(1)=r(13); vacuum%locy(2)=r(14)
sliceplot%e1s=r(6) ; sliceplot%e2s=r(7) ; noco%theta=r(8) ; noco%phi=r(9) ; vacuum%tworkf=r(10)
cell%omtil=r(1) ; cell%area=r(2) ; vacuum%delz=r(3) ; cell%z1=r(4) ; input%alpha=r(5)
input%ldauMixParam=r(31) ; input%ldauSpinf=r(32)
!
CALL MPI_BCAST(l,SIZE(l),MPI_LOGICAL,0,mpi%mpi_comm,ierr)
input%efield%l_dirichlet_coeff = l(43) ; input%l_useapw=l(2)
......@@ -114,7 +115,7 @@ CONTAINS
sym%invs=l(6) ; sym%invs2=l(7) ; input%l_bmt=l(8) ; input%l_f=l(9) ; input%cdinf=l(10)
input%eonly=l(1) ; input%secvar=l(3) ; sym%zrfs=l(4) ; input%film=l(5)
input%efield%l_segmented = l(38) ; sym%symor=l(39); input%efield%dirichlet = l(40)
input%efield%l_dirichlet_coeff = l(41) ; input%l_coreSpec=l(44)
input%efield%l_dirichlet_coeff = l(41) ; input%l_coreSpec=l(44) ; input%ldauLinMix=l(45)
!
! -> Broadcast the arrays:
IF (input%efield%l_segmented) THEN
......
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