Skip to content

fleur
fleur
Commit ac51edc4 authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files
Options

Move reading of density matrix mixing parameter out of SCF loop

parent 6e605703
Hide whitespace changes
Inline Side-by-side
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
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment