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fleur
Commit 6255efe7 authored by Daniel Wortmann's avatar Daniel Wortmann
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 21009e88 5118553b
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Showing with 660 additions and 21 deletions
diagonalization/elpa_cpp.F90
View file @ 6255efe7
......@@ -41,6 +41,7 @@ IMPLICIT NONE
CPP_REALCOMPLEX, ALLOCATABLE :: eigvec(:,:)
INTEGER, EXTERNAL :: numroc, indxl2g !SCALAPACK functions
#ifdef CPP_ELPA_201705003
INTEGER :: kernel
CLASS(elpa_t),pointer :: elpa_obj
err = elpa_init(20170403)
......@@ -65,6 +66,10 @@ IMPLICIT NONE
CALL elpa_obj%set("solver", ELPA_SOLVER_1STAGE)
#endif
err = elpa_obj%setup()
if (myid == 0) then
call elpa_obj%get("complex_kernel", kernel)
print *, "elpa uses " // elpa_int_value_to_string("complex_kernel", kernel) // " kernel"
endif
#endif
......
eigen/hsmt_extra.F90
View file @ 6255efe7
......@@ -135,6 +135,7 @@ CONTAINS
ENDIF
DO nn = 1,atoms%neq(n)
na = na + 1
i_u_save = i_u
IF (atoms%lnonsph(n).LT.0) CYCLE ntype_loop
IF ((atoms%invsat(na).EQ.0) .OR. (atoms%invsat(na).EQ.1)) THEN
IF (atoms%invsat(na).EQ.0) invsfct = 1
......@@ -270,12 +271,10 @@ CONTAINS
ENDIF
END IF
IF (atoms%n_u.GT.0) THEN
nkvecprevatuTemp = nkvecprevatu
iilouTemp = iilou
locoluTemp = locolu
i_u_save = i_u
DO WHILE (i_u.LE.atoms%n_u)
IF (atoms%lda_u(i_u)%atomType.GT.n) EXIT
nkvecprevatuTemp = nkvecprevatu
......
io/broyd_io.F90
View file @ 6255efe7
!--------------------------------------------------------------------------------
! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_broyd_io
USE m_types
......@@ -7,13 +13,14 @@ IMPLICIT NONE
CONTAINS
SUBROUTINE readLastIterInAndDiffDen(hybrid,vecLen,nextIter,alpha,inDenVec,diffDenVec)
SUBROUTINE readLastIterInAndDiffDen(hybrid,vecLen,nextIter,alpha,inDenVec,diffDenVec,inDenVecMet,diffDenVecMet)
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: vecLen
INTEGER, INTENT(OUT) :: nextIter
REAL, INTENT(OUT) :: alpha
REAL, INTENT(OUT) :: inDenVec(vecLen), diffDenVec(vecLen)
REAL,OPTIONAL, INTENT(OUT) :: inDenVecMet(vecLen), diffDenVecMet(vecLen)
INTEGER :: mode
......@@ -27,18 +34,23 @@ SUBROUTINE readLastIterInAndDiffDen(hybrid,vecLen,nextIter,alpha,inDenVec,diffDe
OPEN (57,file='broyd',form='unformatted',status='unknown')
ENDIF
IF(PRESENT(inDenVecMet)) THEN
READ(57) nextIter,alpha,diffDenVec,inDenVec,inDenVecMet,diffDenVecMet
ELSE
READ(57) nextIter,alpha,diffDenVec,inDenVec
END IF
CLOSE(57)
END SUBROUTINE readLastIterInAndDiffDen
SUBROUTINE writeLastIterInAndDiffDen(hybrid,vecLen,nextIter,alpha,inDenVec,diffDenVec)
SUBROUTINE writeLastIterInAndDiffDen(hybrid,vecLen,nextIter,alpha,inDenVec,diffDenVec,inDenVecMet,diffDenVecMet)
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: nextIter,vecLen
REAL, INTENT(IN) :: alpha
REAL, INTENT(IN) :: inDenVec(vecLen), diffDenVec(vecLen)
REAL,OPTIONAL, INTENT(IN) :: inDenVecMet(vecLen), diffDenVecMet(vecLen)
INTEGER :: mode
......@@ -52,7 +64,11 @@ SUBROUTINE writeLastIterInAndDiffDen(hybrid,vecLen,nextIter,alpha,inDenVec,diffD
OPEN (57,file='broyd',form='unformatted',status='unknown')
ENDIF
IF(PRESENT(inDenVecMet)) THEN
WRITE(57) nextIter,alpha,diffDenVec,inDenVec,inDenVecMet,diffDenVecMet
ELSE
WRITE(57) nextIter,alpha,diffDenVec,inDenVec
END IF
CLOSE(57)
......@@ -192,6 +208,247 @@ SUBROUTINE writeVVec(input,hybrid,vecLen,currentIter,dfivi,vVec)
END SUBROUTINE writeVVec
SUBROUTINE readDeltaNVec(input,hybrid,vecLen,relIter,currentIter,deltaNVec)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: vecLen, relIter, currentIter
REAL, INTENT(OUT) :: deltaNVec(vecLen)
INTEGER :: mode, npos
INTEGER*8 :: recLen
CALL getIOMode(mode)
! At the moment broyden IO is mode independent
recLen=(vecLen+1)*8
IF (hybrid%l_calhf) THEN
OPEN (59,file='hf_broyd_DN',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ELSE
OPEN (59,file='broyd_DN',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ENDIF
npos=currentIter+relIter-1
IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
READ(59,rec=npos) deltaNVec(:vecLen)
CLOSE(59)
END SUBROUTINE readDeltaNVec
SUBROUTINE writeDeltaNVec(input,hybrid,vecLen,currentIter,deltaNVec)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: vecLen, currentIter
REAL, INTENT(IN) :: deltaNVec(vecLen)
INTEGER :: mode, npos
INTEGER*8 :: recLen
CALL getIOMode(mode)
! At the moment broyden IO is mode independent
recLen=(vecLen+1)*8
IF (hybrid%l_calhf) THEN
OPEN (59,file='hf_broyd_DN',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ELSE
OPEN (59,file='broyd_DN',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ENDIF
npos=currentIter-1
IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
WRITE(59,rec=npos) deltaNVec(:vecLen)
CLOSE(59)
END SUBROUTINE writeDeltaNVec
SUBROUTINE readDeltaFVec(input,hybrid,vecLen,relIter,currentIter,deltaFVec)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: vecLen, relIter, currentIter
REAL, INTENT(OUT) :: deltaFVec(vecLen)
INTEGER :: mode, npos
INTEGER*8 :: recLen
CALL getIOMode(mode)
! At the moment broyden IO is mode independent
recLen=(vecLen+1)*8
IF (hybrid%l_calhf) THEN
OPEN (59,file='hf_broyd_DF',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ELSE
OPEN (59,file='broyd_DF',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ENDIF
npos=currentIter+relIter-1
IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
READ(59,rec=npos) deltaFVec(:vecLen)
CLOSE(59)
END SUBROUTINE readDeltaFVec
SUBROUTINE writeDeltaFVec(input,hybrid,vecLen,currentIter,deltaFVec)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: vecLen, currentIter
REAL, INTENT(IN) :: deltaFVec(vecLen)
INTEGER :: mode, npos
INTEGER*8 :: recLen
CALL getIOMode(mode)
! At the moment broyden IO is mode independent
recLen=(vecLen+1)*8
IF (hybrid%l_calhf) THEN
OPEN (59,file='hf_broyd_DF',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ELSE
OPEN (59,file='broyd_DF',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ENDIF
npos=currentIter-1
IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
WRITE(59,rec=npos) deltaFVec(:vecLen)
CLOSE(59)
END SUBROUTINE writeDeltaFVec
SUBROUTINE writeBroydenOverlapExt(input,hybrid,currentIter,historyLength,&
dNdNLast,dFdFLast,dNdFLast,dFdNLast)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: currentIter, historyLength
REAL, INTENT(IN) :: dNdNLast(input%maxIter)
REAL, INTENT(IN) :: dFdFLast(input%maxIter)
REAL, INTENT(IN) :: dNdFLast(input%maxIter)
REAL, INTENT(IN) :: dFdNLast(input%maxIter)
INTEGER :: recLen, npos
recLen = 8*4*input%maxIter ! sizeOfReal*numberOfVectors*vectorLength
recLen = recLen + 2*8 ! storage for currentIter, historyLength
IF (hybrid%l_calhf) THEN
OPEN (59,file='hf_broydOvlp',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ELSE
OPEN (59,file='broydOvlp',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ENDIF
npos=currentIter-1
IF (currentIter.GT.input%maxiter+1) npos = MOD(currentIter-2,input%maxiter)+1
WRITE(59,rec=npos) currentIter, historyLength,&
dNdNLast(:input%maxIter), dFdFLast(:input%maxIter), &
dNdFLast(:input%maxIter), dFdNLast(:input%maxIter)
CLOSE(59)
END SUBROUTINE writeBroydenOverlapExt
SUBROUTINE readBroydenOverlaps(input,hybrid,currentIter,historyLength,&
dNdNMat,dFdFMat,dNdFMat,dFdNMat)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_hybrid), INTENT(IN) :: hybrid
INTEGER, INTENT(IN) :: currentIter, historyLength
REAL, INTENT(INOUT) :: dNdNMat(historyLength,historyLength)
REAL, INTENT(INOUT) :: dFdFMat(historyLength,historyLength)
REAL, INTENT(INOUT) :: dNdFMat(historyLength,historyLength)
REAL, INTENT(INOUT) :: dFdNMat(historyLength,historyLength)
INTEGER :: i, j
INTEGER :: recLen, npos, iter
INTEGER :: recIter, recHistLen
REAL :: dNdNLast(input%maxIter)
REAL :: dFdFLast(input%maxIter)
REAL :: dNdFLast(input%maxIter)
REAL :: dFdNLast(input%maxIter)
recLen = 8*4*input%maxIter ! sizeOfReal*numberOfVectors*vectorLength
recLen = recLen + 2*8 ! storage for currentIter, historyLength
IF (hybrid%l_calhf) THEN
OPEN (59,file='hf_broydOvlp',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ELSE
OPEN (59,file='broydOvlp',access='direct',&
recl=recLen,form='unformatted',status='unknown')
ENDIF
dNdNMat = 0.0
dFdFMat = 0.0
dNdFMat = 0.0
dFdNMat = 0.0
DO i = 1, historyLength
iter = currentIter - historyLength + i
npos=iter-1
IF (iter.GT.input%maxiter+1) npos = MOD(iter-2,input%maxiter)+1
READ(59,rec=npos) recIter, recHistLen,&
dNdNLast(:input%maxIter), dFdFLast(:input%maxIter), &
dNdFLast(:input%maxIter), dFdNLast(:input%maxIter)
DO j = 1, recHistLen
IF ((j-recHistLen+i).LE.0) CYCLE
dNdNMat(j-recHistLen+i,i) = dNdNLast(j)
dFdFMat(j-recHistLen+i,i) = dFdFLast(j)
dNdFMat(j-recHistLen+i,i) = dNdFLast(j)
dFdNMat(j-recHistLen+i,i) = dFdNLast(j)
END DO
END DO
CLOSE(59)
END SUBROUTINE readBroydenOverlaps
SUBROUTINE resetBroydenHistory()
INTEGER :: i
......
main/mix.F90
View file @ 6255efe7
......@@ -27,6 +27,7 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
USE m_brysh1
USE m_stmix
USE m_broyden
USE m_broyden2
USE m_brysh2
USE m_metric
USE m_qfix
......@@ -55,11 +56,11 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
INTEGER i,imap,js
INTEGER mmap,mmaph,nmaph,nmap,mapmt,mapvac,mapvac2
INTEGER iofl,n_u_keep
LOGICAL l_exist,l_ldaU, l_densityMatrixPresent
LOGICAL l_exist,l_ldaU, l_densityMatrixPresent, l_pot
!Local Arrays
REAL dist(6)
REAL, ALLOCATABLE :: sm(:), fsm(:)
REAL, ALLOCATABLE :: sm(:), fsm(:), fmMet(:), smMet(:)
CHARACTER(LEN=20) :: attributes(2)
COMPLEX :: n_mmpTemp(-3:3,-3:3,MAX(1,atoms%n_u),input%jspins)
......@@ -115,6 +116,7 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
! LDA+U (end)
ALLOCATE (sm(mmap),fsm(mmap))
ALLOCATE (smMet(mmap),fmMet(mmap))
dist(:) = 0.0
!determine type of mixing:
......@@ -149,12 +151,26 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
!store the difference fsm - sm in fsm
fsm(:nmap) = fsm(:nmap) - sm(:nmap)
l_pot = .FALSE.
! Apply metric w to fsm and store in fmMet: w |fsm>
CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
mmap,nmaph,mapmt,mapvac2,fsm,fmMet,l_pot)
!mixing of the densities
IF (input%imix.EQ.0) THEN
CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm)
ELSE
CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
! Replace the broyden call above by the commented metric and broyden2 calls
! below to switch on the continuous restart of the Broyden method.
! ! Apply metric w to sm and store in smMet: w |sm>
! CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
! mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
!
! CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
! hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
END IF
!initiatlize mixed density and extract it with brysh2 call
......@@ -168,8 +184,8 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
!calculate the distance of charge densities...
!induce metric in fsm use sm as an output array: |sm> = w |fsm>
CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
mmap,nmaph,mapmt,mapvac2,fsm, sm)
! CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
! mmap,nmaph,mapmt,mapvac2,fsm, sm)
!calculate the charge density distance for each spin
IF(hybrid%l_calhf) THEN
......@@ -179,7 +195,7 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
END IF
DO js = 1,input%jspins
dist(js) = CPP_BLAS_sdot(nmaph,fsm(nmaph*(js-1)+1),1, sm(nmaph*(js-1)+1),1)
dist(js) = CPP_BLAS_sdot(nmaph,fsm(nmaph*(js-1)+1),1, fmMet(nmaph*(js-1)+1),1)
attributes = ''
WRITE(attributes(1),'(i0)') js
......@@ -193,14 +209,14 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
WRITE ( 6,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
END IF
END DO
IF (noco%l_noco) dist(6) = CPP_BLAS_sdot((nmap-2*nmaph), fsm(nmaph*2+1),1,sm(nmaph*2+1),1)
IF (noco%l_noco) dist(6) = CPP_BLAS_sdot((nmap-2*nmaph), fsm(nmaph*2+1),1,fmMet(nmaph*2+1),1)
IF (noco%l_noco) WRITE (6,FMT=7900) 3,inDen%iter,1000*SQRT(ABS(dist(6)/cell%vol))
!calculate the distance of total charge and spin density
!|rho/m(o) - rho/m(i)| = |rh1(o) -rh1(i)|+ |rh2(o) -rh2(i)| +/_
! +/_2<rh2(o) -rh2(i)|rh1(o) -rh1(i)>
IF (input%jspins.EQ.2) THEN
dist(3) = CPP_BLAS_sdot(nmaph,fsm,1,sm(nmaph+1),1)
dist(3) = CPP_BLAS_sdot(nmaph,fsm,1,fmMet(nmaph+1),1)
dist(4) = dist(1) + dist(2) + 2.0e0*dist(3)
dist(5) = dist(1) + dist(2) - 2.0e0*dist(3)
CALL writeXMLElementFormPoly('overallChargeDensity',(/'distance'/),&
......@@ -224,7 +240,7 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
!(e.g. when calculating non-magnetic systems with jspins=2).
END IF
results%last_distance=maxval(1000*SQRT(ABS(dist/cell%vol)))
DEALLOCATE (sm,fsm)
DEALLOCATE (sm,fsm,smMet,fmMet)
CALL closeXMLElement('densityConvergence')
!fix charge of the new density
......
mix/CMakeLists.txt
View file @ 6255efe7
......@@ -3,6 +3,7 @@ mix/metr_z0.f
)
set(fleur_F90 ${fleur_F90}
mix/broyden.F90
mix/broyden2.F90
mix/brysh1.f90
mix/brysh2.f90
mix/metric.f90
......
mix/broyden.F90
View file @ 6255efe7
......@@ -43,7 +43,7 @@ CONTAINS
REAL, INTENT (INOUT) :: sm(nmap)
! Local Scalars
INTEGER :: i,it,k,nit,npos,iread,nmaph, mit
INTEGER :: i,it,k,nit,iread,nmaph, mit
REAL :: bm,dfivi,fmvm,smnorm,vmnorm,alphan
LOGICAL :: l_pot, l_exist
REAL, PARAMETER :: one=1.0, zero=0.0
......@@ -109,13 +109,14 @@ CONTAINS
! |vi> = w|vi>
! loop to generate um : um = sm1 + alpha*fm1 - \sum <fm1|w|vi> ui
um(:nmap) = input%alpha * fm1(:nmap) + sm1(:nmap)
iread = MIN(mit-1,input%maxiter+1)
DO it = 2, iread
CALL readUVec(input,hybrid,nmap,it-mit,mit,ui)
CALL readVVec(input,hybrid,nmap,it-mit,mit,dfivi,vi)
am(it) = CPP_BLAS_sdot(nmap,vi,1,fm1,1)
! calculate um(:) = -am(it)*ui(:) + um
! calculate um(:) = -am(it)*ui(:) + um(:)
CALL CPP_BLAS_saxpy(nmap,-am(it),ui,1,um,1)
WRITE(6,FMT='(5x,"<vi|w|Fm> for it",i2,5x,f10.6)')it,am(it)
END DO
......@@ -134,6 +135,7 @@ CONTAINS
! generate vm = alpha*sm1 - \sum <ui|w|sm1> vi
vm(:) = input%alpha * fm1(:)
DO it = 2,iread
CALL readUVec(input,hybrid,nmap,it-mit,mit,ui)
CALL readVVec(input,hybrid,nmap,it-mit,mit,dfivi,vi)
......@@ -192,16 +194,13 @@ CONTAINS
! write um,vm and dfivi on file broyd.?
npos=mit-1
IF (mit.GT.input%maxiter+1) npos = MOD(mit-2,input%maxiter)+1
CALL writeUVec(input,hybrid,nmap,mit,um)
CALL writeVVec(input,hybrid,nmap,mit,dfivi,vm)
! update rho(m+1)
! calculate <fm|w|vm>
fmvm = CPP_BLAS_sdot(nmap,vm,1,fm,1)
! calculate sm(:) = (1.0-fmvm)*ui(:) + sm
! calculate sm(:) = (1.0-fmvm)*um(:) + sm
CALL CPP_BLAS_saxpy(nmap,one-fmvm,um,1,sm,1)
END IF
......
mix/broyden2.F90 0 → 100644
View file @ 6255efe7
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