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Rename __SCALAPACK_ROBUST_QR to __SCALAPACK_QRCP

This commit is contained in:
Jae-Mo Lihm 2022-06-04 22:18:53 +09:00
parent 8d33854afb
commit 1715847cee
4 changed files with 10 additions and 10 deletions
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2
CMakeLists.txt
View File

@ -489,7 +489,7 @@ if(QE_ENABLE_SCALAPACK)
${SCALAPACK_LINKER_FLAGS})
if(QE_ENABLE_SCALAPACK_QRCP)
message(STATUS "Add SCALAPACK PZGEQPF macro")
qe_add_global_compile_definitions(__SCALAPACK_ROBUST_QR)
qe_add_global_compile_definitions(__SCALAPACK_QRCP)
endif()
endif(QE_ENABLE_SCALAPACK)

10
PP/src/pw2wannier90.f90
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@ -3666,7 +3666,7 @@ SUBROUTINE compute_amn_with_scdm
CHARACTER (len=60) :: header
LOGICAL :: any_uspp, found_gamma
#if defined(__SCALAPACK_ROBUST_QR)
#if defined(__SCALAPACK_QRCP)
REAL(DP) :: tmp_rwork(2)
INTEGER :: lrwork, context, nprow, npcol, myrow, mycol, descG(9)
INTEGER :: nblocks, rem, nblocks_loc, rem_loc=0, ibl
@ -3717,7 +3717,7 @@ SUBROUTINE compute_amn_with_scdm
info = 0
minmn = MIN(numbands,nrtot)
ALLOCATE(qr_tau(2*minmn))
#if defined(__SCALAPACK_ROBUST_QR)
#if defined(__SCALAPACK_QRCP)
! Dimensions of the process grid
nprow = 1
npcol = nproc
@ -3822,7 +3822,7 @@ SUBROUTINE compute_amn_with_scdm
CALL gather_grid(dffts,psic,psic_all)
! vv: Gamma only
! vv: Build Psi_k = Unk * focc
# if defined(__SCALAPACK_ROBUST_QR)
# if defined(__SCALAPACK_QRCP)
CALL mp_bcast(psic_all,ionode_id,world_comm)
norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP))
do ibl=0,nblocks_loc-1
@ -3844,7 +3844,7 @@ SUBROUTINE compute_amn_with_scdm
ENDDO
! vv: Perform QR factorization with pivoting on Psi_Gamma
# if defined(__SCALAPACK_ROBUST_QR)
# if defined(__SCALAPACK_QRCP)
WRITE(stdout, '(5x,A,I,A)') "Running QRCP in parallel, using ", nproc, " cores"
call PZGEQPF( numbands, nrtot, psi_gamma, 1, 1, descG, piv_p, qr_tau, &
tmp_cwork, -1, tmp_rwork, -1, info )
@ -4036,7 +4036,7 @@ SUBROUTINE compute_amn_with_scdm
DEALLOCATE( psic_all )
#endif
# if defined(__SCALAPACK_ROBUST_QR)
# if defined(__SCALAPACK_QRCP)
! Close BLACS environment
call blacs_gridexit( context )
call blacs_exit( 1 )

4
install/configure vendored
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@ -6982,12 +6982,12 @@ if test "$have_scalapack" -eq 1 && test "$with_scalapack_version" != "0"; then
scalapack_minor_version=`echo $with_scalapack_version | cut -d. -f2`
if test "$scalapack_major_version" -ge 2 && test "$scalapack_major_version" -le 99; then
if test "$scalapack_minor_version" -ge 1; then
try_dflags="$try_dflags -D__SCALAPACK_ROBUST_QR"
try_dflags="$try_dflags -D__SCALAPACK_QRCP"
fi
fi
else
if test "$with_scalapack_version" -ge 2020; then
try_dflags="$try_dflags -D__SCALAPACK_ROBUST_QR"
try_dflags="$try_dflags -D__SCALAPACK_QRCP"
fi
fi
fi

4
install/m4/x_ac_qe_scalapack.m4
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@ -104,12 +104,12 @@ if test "$have_scalapack" -eq 1 && test "$with_scalapack_version" != "0"; then
scalapack_minor_version=`echo $with_scalapack_version | cut -d. -f2`
if test "$scalapack_major_version" -ge 2 && test "$scalapack_major_version" -le 99; then
if test "$scalapack_minor_version" -ge 1; then
try_dflags="$try_dflags -D__SCALAPACK_ROBUST_QR"
try_dflags="$try_dflags -D__SCALAPACK_QRCP"
fi
fi
else
if test "$with_scalapack_version" -ge 2020; then
try_dflags="$try_dflags -D__SCALAPACK_ROBUST_QR"
try_dflags="$try_dflags -D__SCALAPACK_QRCP"
fi
fi
fi