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Commit 8af7d700 authored by Daniel Wortmann's avatar Daniel Wortmann
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Bugfixes for parallel version

parent 970b8d82
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Showing with 32 additions and 33 deletions
diagonalization/chani.F90
View file @ 8af7d700
......@@ -7,7 +7,7 @@
MODULE m_chani
CONTAINS
SUBROUTINE chani(M,N,Neigd, Myid,Np,Sub_comm,mpi_comm, &
Eig,Num,A_r,B_r,Z_r,A_c,B_c,Z_c)
Eig,Num,hamOvlp,zMat)
!
!----------------------------------------------------
!- Parallel eigensystem solver - driver routine; gb99
......@@ -33,6 +33,8 @@ CONTAINS
!#include"cpp_arch.h"
#include"cpp_double.h"
USE m_juDFT
USE m_types
USE m_subredist1
IMPLICIT NONE
INCLUDE 'mpif.h'
......@@ -40,10 +42,8 @@ CONTAINS
INTEGER, INTENT (IN) :: SUB_COMM,np,myid,mpi_comm
INTEGER, INTENT (INOUT) :: num
REAL, INTENT (OUT) :: eig(neigd)
REAL,OPTIONAL, INTENT (INOUT) :: a_r(m,n),b_r(m,n)
REAL,OPTIONAL, INTENT (OUT) :: z_r(m,neigd)
COMPLEX, OPTIONAL,INTENT (INOUT) :: a_c(m,n),b_c(m,n)
COMPLEX, OPTIONAL,INTENT (OUT) :: z_c(m,neigd)
TYPE(t_hamOvlp),INTENT(INOUT) :: hamOvlp
TYPE(t_zMat),INTENT(INOUT) :: zMat
!... Local variables
!
......@@ -74,13 +74,11 @@ CONTAINS
REAL, ALLOCATABLE :: asca_r(:,:), bsca_r(:,:),work2_r(:)
COMPLEX, ALLOCATABLE :: asca_c(:,:), bsca_c(:,:),work2_c(:)
EXTERNAL subredist1, subredist2, iceil, numroc
EXTERNAL subredist2, iceil, numroc
EXTERNAL CPP_LAPACK_slamch, descinit
EXTERNAL blacs_pinfo, blacs_gridinit
EXTERNAL MPI_COMM_DUP
LOGICAL :: l_real
l_real=present(a_r)
!
! determine actual number of columns of input matrices A and B
! nc is number of columns the local processor will get, must be <=n
......@@ -132,17 +130,17 @@ CONTAINS
mycolssca=(m-1)/(nb*npcol)*nb+ &
MIN(MAX(m-(m-1)/(nb*npcol)*nb*npcol-nb*mycol,0),nb)
! Number of columns the local process gets in ScaLAPACK distribution
if (l_real) THEN
if (hamOvlp%l_real) THEN
ALLOCATE ( asca_r(myrowssca,mycolssca), stat=err )
else
ALLOCATE ( asca_c(myrowssca,mycolssca), stat=err )
end
endif
IF (err.NE.0) THEN
WRITE (*,*) 'In chani an error occured during the allocation of'
WRITE (*,*) 'asca: ',err,' size: ',myrowssca*mycolssca
CALL juDFT_error("allocte in chani",calledby ="chani")
ENDIF
if (l_real) THEN
if (hamOvlp%l_real) THEN
asca_r=0.0
ALLOCATE ( bsca_r(myrowssca,mycolssca), stat=err )
else
......@@ -154,14 +152,14 @@ CONTAINS
WRITE (*,*) 'bsca :',err
CALL juDFT_error("allocate in chani",calledby ="chani")
ENDIF
if (l_real) THEN
if (hamOvlp%l_real) THEN
bsca_r=0.0
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,a_r,asca_r)
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,b_r,bsca_r)
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,achi_r=hamovlp%a_r,asca_r=asca_r)
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,achi_r=hamovlp%b_r,asca_r=bsca_r)
else
bsca_c=0.0
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,a_c,asca_c)
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,b_c,bsca_c)
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,achi_c=hamovlp%a_c,asca_c=asca_c)
CALL subredist1(m,myrowssca,SUB_COMM, nprow, npcol, myid, ierr, nb ,achi_c=hamovlp%b_c,asca_c=bsca_c)
end if
CALL BLACS_PINFO(iamblacs,npblacs) ! iamblacs = local process rank (e.g. myid)
! npblacs = number of available processes
......@@ -243,7 +241,7 @@ CONTAINS
CALL juDFT_error('Failed to allocated "eig2"', calledby ='chani')
ENDIF
! write(*,*) 'c :',myrowssca,mycolssca,desceigv
if (l_real) THEN
if (hamovlp%l_real) THEN
ALLOCATE ( eigvec_r(myrowssca,mycolssca), stat=err ) ! Eigenvectors for ScaLAPACK
else
ALLOCATE ( eigvec_c(myrowssca,mycolssca), stat=err ) ! Eigenvectors for ScaLAPACK
......@@ -257,7 +255,7 @@ CONTAINS
nn=MAX(MAX(m,nb),2)
np0=numroc(nn,nb,0,0,nprow)
mq0=numroc(MAX(MAX(neigd,nb),2),nb,0,0,npcol)
if (l_real) THEN
if (hamovlp%l_real) THEN
lwork2=5*m+MAX(5*nn,np0*mq0+2*nb*nb)+ iceil(neigd,nprow*npcol)*nn
ALLOCATE ( work2_r(lwork2+10*m), stat=err ) ! Allocate more in case of clusters
else
......@@ -293,7 +291,7 @@ CONTAINS
!
! Compute size of workspace
!
if (l_real) THEN
if (hamovlp%l_real) THEN
uplo='U'
CALL CPP_LAPACK_pdsygvx(1,'V','I','U',m,asca_r,1,1,desca,bsca_r,1,1, desca,&
0.0,1.0,1,num,abstol,num1,num2,eig2,orfac,eigvec_r,1,1,&
......@@ -352,7 +350,7 @@ endif
!
! Now solve generalized eigenvalue problem
!
if (l_real) THEN
if (hamovlp%l_real) THEN
CALL CPP_LAPACK_pdsygvx(1,'V','I','U',m,asca_r,1,1,desca,bsca_r,1,1, desca,&
1.0,1.0,1,num,abstol,num1,num2,eig2,orfac,eigvec_r,1,1,&
desceigv,work2_r,lwork2,iwork,liwork,ifail,iclustr,&
......@@ -425,15 +423,13 @@ endif
! Redistribute eigvec from ScaLAPACK distribution to each process
! having all eigenvectors corresponding to his eigenvalues as above
!
if (l_real) THEN
CALL subredist2(m,num2,myrowssca,SUB_COMM,nprow,npcol, myid,ierr,nb,z_r,eigvec_r)
if (hamovlp%l_real) THEN
CALL subredist2(m,num2,myrowssca,SUB_COMM,nprow,npcol, myid,ierr,nb,zmat%z_r,eigvec_r)
ELSE
CALL subredist2(m,num2,myrowssca,SUB_COMM,nprow,npcol, myid,ierr,nb,z_c,eigvec_c)
CALL subredist2(m,num2,myrowssca,SUB_COMM,nprow,npcol, myid,ierr,nb,zmat%z_c,eigvec_c)
end if
!
!DEALLOCATE ( eigvec)
DEALLOCATE ( asca )
DEALLOCATE ( bsca )
DEALLOCATE ( iblacsnums )
DEALLOCATE ( ihelp )
DEALLOCATE ( iusermap )
......
diagonalization/eigen_diag.F90
View file @ 8af7d700
......@@ -175,7 +175,7 @@ CONTAINS
#endif
#ifdef CPP_SCALAPACK
CASE (diag_scalapack)
CALL chani(lapw%nmat,dimension%nbasfcn/n_size,ndim, n_rank,n_size,SUB_COMM,mpi%mpi_comm,eig,ne_found,hamOvlp%a_r,hamOvlp%b_r,zMat%z_r,hamOvlp%a_c,hamOvlp%b_c,zMat%z_c)
CALL chani(lapw%nmat,dimension%nbasfcn/n_size,ndim, n_rank,n_size,SUB_COMM,mpi%mpi_comm,eig,ne_found,hamOvlp,zMat)
#endif
#ifdef CPP_MAGMA
CASE (diag_magma)
......
diagonalization/ssubredist1.F90
View file @ 8af7d700
......@@ -3,7 +3,9 @@
! 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_subredist1
CONTAINS
!DEC$ FREEFORM
SUBROUTINE subredist1(n,lda,SUB_COMM,nprow,npcol,iam,ierr,nb,achi_r,asca_r,achi_c,asca_c)
USE m_juDFT
......@@ -666,3 +668,4 @@ SUBROUTINE subredist1(n,lda,SUB_COMM,nprow,npcol,iam,ierr,nb,achi_r,asca_r,achi_
DEALLOCATE(icommcol)
RETURN
END SUBROUTINE subredist1
END
\ No newline at end of file
eigen/hlomat.F90
View file @ 8af7d700
......@@ -42,8 +42,8 @@ CONTAINS
TYPE(t_tlmplm),INTENT(INOUT) :: tlmplm
LOGICAL,INTENT(IN) :: l_real
REAL, OPTIONAL,INTENT (INOUT) :: aa_r(:)!(matsize)
COMPLEX, OPTIONAL,INTENT (INOUT) :: aa_c(:)
REAL, OPTIONAL,ALLOCATABLE,INTENT (INOUT) :: aa_r(:)!(matsize)
COMPLEX, OPTIONAL,ALLOCATABLE,INTENT (INOUT) :: aa_c(:)
! ..
! .. Local Scalars ..
COMPLEX axx,bxx,cxx,dtd,dtu,dtulo,ulotd,ulotu,ulotulo,utd,utu, utulo,chihlp
......
io/eig66_mpi.F90
View file @ 8af7d700
......@@ -39,7 +39,7 @@ CONTAINS
TYPE(t_data_MPI),POINTER :: d
CALL priv_find_data(id,d)
CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc,l_dos,l_mcd,l_orb)
CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real.and..not.l_soc,l_soc,l_dos,l_mcd,l_orb)
IF (PRESENT(n_size_opt)) d%n_size=n_size_opt
IF (ALLOCATED(d%pe_ev)) THEN
......@@ -48,7 +48,7 @@ CONTAINS
d%eig_data=1E99
d%int_data=9999999
d%real_data=1E99
if (l_real.and..not.l_soc) THEN
if (d%l_real.and..not.l_soc) THEN
d%zr_data=0.0
else
d%zc_data=0.0
......@@ -193,10 +193,10 @@ CONTAINS
IF (d%irank==0) THEN
tmp_id=eig66_data_newid(DA_mode)
IF (d%l_dos) CPP_error("Could not read DOS data")
CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,.FALSE.,.FALSE.,l_real,l_soc,.FALSE.,.FALSE.,filename)
CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,.FALSE.,.FALSE.,d%l_real,l_soc,.FALSE.,.FALSE.,filename)
DO jspin=1,jspins
DO nk=1,nkpts
if (l_real) THEN
if (d%l_real) THEN
CALL read_eig_DA(tmp_id,nk,jspin,nv,i,k1,k2,k3,bk3,wk,ii,eig,el,ello,evac,kveclo,z=z_r)
CALL write_eig(id,nk,jspin,ii,ii,nv,nmat,k1,k2,k3,bk3,wk,eig,el,ello,evac,nlotot,kveclo,z=z_r)
ELSE
......
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