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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
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! This is a continuously restartable implementation of the original
!!! broyden subroutine. It constructs the required u and v vectors for
!!! the relevant iterations on the fly in terms of linear combinations
!!! of the deltaN_i and deltaF_i vectors. It is slower than the original
!!! broyden subroutine so if the continuous restartability is not needed
!!! the old routine should be used.
!!!
!!! GM'2018
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE m_broyden2
USE m_juDFT
!################################################################
! IMIX = 3 : BROYDEN'S FIRST METHOD
! IMIX = 5 : BROYDEN'S SECOND METHOD
! IMIX = 7 : GENERALIZED ANDERSEN METHOD
! sm : input charge density of iteration m
! afterwards update rho(m+1)
! fm : output minus input charge density of iteration m
!################################################################
CONTAINS
SUBROUTINE broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fm,sm,fmMet,smMet,lpot)
#include"cpp_double.h"
USE m_metric
USE m_types
USE m_broyd_io
IMPLICIT NONE
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_input),INTENT(IN) :: input
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_hybrid),INTENT(IN) :: hybrid
! Scalar Arguments
INTEGER, INTENT (IN) :: mmap,nmap
INTEGER, INTENT (IN) :: mapmt,mapvac2
LOGICAL,OPTIONAL,INTENT(IN) :: lpot
! Array Arguments
REAL, INTENT (IN) :: fm(nmap)
REAL, INTENT (INOUT) :: sm(nmap)
REAL, INTENT (IN) :: fmMet(nmap)
REAL, INTENT (INOUT) :: smMet(nmap)
! Local Scalars
INTEGER :: i,j,it,k,nit,iread,nmaph, mit, historyLength
REAL :: vFMetProd,alphan,coeff,vNorm
LOGICAL :: l_pot, l_exist
! Local Arrays
REAL, ALLOCATABLE :: fmLast(:),smLast(:),fmLastMet(:),smLastMet(:)
REAL, ALLOCATABLE :: uVec(:),vVec(:)
REAL, ALLOCATABLE :: dNVec(:),dFVec(:),dNMet(:), dFMet(:), FMet(:)
REAL, ALLOCATABLE :: deltaN_i(:), deltaF_i(:)
REAL, ALLOCATABLE :: dNdNMat(:,:), dNdFMat(:,:), dFdNMat(:,:), dFdFMat(:,:)
REAL, ALLOCATABLE :: dNdNLast(:), dNdFLast(:), dFdNLast(:), dFdFLast(:)
REAL, ALLOCATABLE :: uDNTableau(:,:), vDNTableau(:,:), wDNTableau(:,:)
REAL, ALLOCATABLE :: uDFTableau(:,:), vDFTableau(:,:), wDFTableau(:,:)
! External Functions
REAL CPP_BLAS_sdot
EXTERNAL CPP_BLAS_sdot
! External Subroutines
EXTERNAL CPP_BLAS_saxpy,CPP_BLAS_sscal
l_pot = .FALSE.
IF (PRESENT(lpot)) l_pot = lpot
ALLOCATE (fmLast(mmap),smLast(mmap),fmLastMet(mmap),smLastMet(mmap))
ALLOCATE (dNVec(mmap),dFVec(mmap),uVec(mmap),vVec(mmap))
ALLOCATE (deltaN_i(mmap),deltaF_i(mmap))
ALLOCATE (dNdNLast(input%maxiter),dFdFLast(input%maxiter))
ALLOCATE (dNdFLast(input%maxiter),dFdNLast(input%maxiter))
ALLOCATE (dNMet(mmap), dFMet(mmap), FMet(mmap))
fmLast = 0.0
smLast = 0.0
dNVec = 0.0
dFVec = 0.0
vVec = 0.0
dNMet = 0.0
dFMet = 0.0
mit = 0
l_exist = initBroydenHistory(input,hybrid,nmap) ! returns true if there already exists a Broyden history
IF(.NOT.l_exist) mit = 1
IF (mit.NE.1) THEN
! load input charge density (smLast) and difference of
! in and out charge densities (fmLast) from previous iteration (m-1)
CALL readLastIterInAndDiffDen(hybrid,nmap,mit,alphan,smLast(:nmap),fmLast(:nmap),smLastMet(:nmap),fmLastMet(:nmap))