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add_pw2qmcpack_to_qe-7.0.diff
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diff --git a/CMakeLists.txt b/CMakeLists.txt
index eb01a8828..56ba218ab 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -105,13 +105,15 @@ option(QE_ENABLE_ELPA
option(QE_ENABLE_LIBXC
"enable LIBXC execution units" OFF)
option(QE_ENABLE_HDF5
- "enable HDF5 data collection" OFF)
+ "enable HDF5 data collection" ON)
option(QE_ENABLE_STATIC_BUILD
"enable fully static build of executables" OFF)
option(QE_ENABLE_DOC
"enable documentation building" OFF)
set(QE_FFTW_VENDOR "AUTO" CACHE
STRING "select a specific FFTW library [Intel_DFTI, Intel_FFTW3, ArmPL, IBMESSL, FFTW3, Internal]")
+option(QE_ENABLE_PW2QMCPACK
+ "enable pw2qmcpack" ON)
set(QE_ENABLE_SANITIZER "none" CACHE STRING "none,asan,ubsan,tsan,msan")
# TODO change all ifdefs throughout code base to match
@@ -188,6 +190,9 @@ endif()
# if(QE_ENABLE_HDF5 AND NOT QE_ENABLE_MPI)
# message(FATAL_ERROR "HDF5 requires MPI support, enable it with '-DQE_ENABLE_MPI=ON' or disable HDF5 with '-DQE_ENABLE_HDF5=OFF'")
# endif()
+if(QE_ENABLE_PW2QMCPACK AND NOT QE_ENABLE_HDF5)
+ message(FATAL_ERROR "pw2qmcpack requires HDF5 support, enable it with '-DQE_ENABLE_HDF5=ON' or disable pw2qmcpack with '-DQE_ENABLE_PW2QMCPACK=OFF'")
+endif()
# Add optional sanitizers ASAN, UBSAN, MSAN
set(VALID_SANITIZERS "none" "asan" "ubsan" "tsan" "msan")
@@ -530,7 +535,7 @@ if(QE_ENABLE_HDF5)
if(QE_ENABLE_STATIC_BUILD)
set(HDF5_USE_STATIC_LIBRARIES TRUE)
endif()
- find_package(HDF5 REQUIRED Fortran C)
+ find_package(HDF5 REQUIRED Fortran C HL)
if(NOT HDF5_FOUND)
message(FATAL_ERROR "HDF5 Fortran interface has not been found!")
endif()
@@ -751,6 +756,7 @@ add_custom_target(pp
qe_pp_fermisurface_exe
qe_pp_fermiproj_exe
qe_pp_ppacf_exe
+ qe_pp_pw2qmcpack_exe
COMMENT
"postprocessing programs")
diff --git a/PP/CMakeLists.txt b/PP/CMakeLists.txt
index 427d98ddb..0c84bc9c4 100644
--- a/PP/CMakeLists.txt
+++ b/PP/CMakeLists.txt
@@ -435,6 +435,22 @@ target_link_libraries(qe_pp_ppacf_exe
qe_xclib
qe_lapack)
+###########################################################
+# pw2qmcpack.x
+###########################################################
+set(sources src/pw2qmcpack.f90)
+qe_add_executable(qe_pp_pw2qmcpack_exe ${sources})
+set_target_properties(qe_pp_pw2qmcpack_exe PROPERTIES OUTPUT_NAME pw2qmcpack.x)
+target_link_libraries(qe_pp_pw2qmcpack_exe
+ PRIVATE
+ qe_pw
+ qe_pp
+ qe_modules
+ qe_fftx
+ qe_upflib
+ qe_xclib
+ qe_utilx_esh5)
+
###########################################################
# ef.x
###########################################################
@@ -526,6 +542,7 @@ qe_install_targets(
qe_pp_fermisurface_exe
qe_pp_fermiproj_exe
qe_pp_ppacf_exe
+ qe_pp_pw2qmcpack_exe
# Simple Transport
qe_pp_st_ef_exe
qe_pp_st_dos_exe
diff --git a/PP/src/Makefile b/PP/src/Makefile
index c277ba575..594c188d4 100644
--- a/PP/src/Makefile
+++ b/PP/src/Makefile
@@ -64,7 +64,7 @@ all : tldeps open_grid.x average.x bands.x dos.x epsilon.x initial_state.x fs.x
plan_avg.x plotband.x plotproj.x plotrho.x pmw.x pp.x projwfc.x \
pawplot.x sumpdos.x pw2wannier90.x pw2critic.x pw2gw.x pw2gt.x \
wannier_ham.x wannier_plot.x molecularpdos.x \
- pw2bgw.x wfck2r.x fermi_velocity.x fermi_proj.x ppacf.x
+ pw2bgw.x wfck2r.x fermi_velocity.x fermi_proj.x ppacf.x pw2qmcpack.x
libpp.a : $(PPOBJS)
@@ -201,6 +201,11 @@ fs.x : fermisurface.o libpp.a $(MODULES)
fermisurface.o libpp.a $(MODULES) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
+pw2qmcpack.x : pw2qmcpack.o libpp.a $(MODULES) $(LIBOBJS)
+ $(LD) $(LDFLAGS) -o $@ \
+ pw2qmcpack.o libpp.a $(MODULES) $(LIBOBJS) $(QELIBS)
+ - ( cd ../../bin ; ln -fs ../PP/src/$@ . )
+
tldeps :
if test -n "$(TLDEPS)" ; then \
( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
diff --git a/PP/src/pw2qmcpack.f90 b/PP/src/pw2qmcpack.f90
new file mode 100644
index 000000000..559d270bb
--- /dev/null
+++ b/PP/src/pw2qmcpack.f90
@@ -0,0 +1,1339 @@
+!
+! Copyright (C) 2004-2021 QMCPACK developers
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!-----------------------------------------------------------------------
+PROGRAM pw2qmcpack
+ !-----------------------------------------------------------------------
+
+ ! This subroutine writes the file "prefix".pwscf.xml and "prefix".pwscf.h5
+ ! containing the plane wave coefficients and other stuff needed by QMCPACK.
+
+ USE io_files, ONLY : nd_nmbr, prefix, tmp_dir
+ USE io_global, ONLY : stdout, ionode, ionode_id
+ USE mp, ONLY : mp_bcast
+ USE mp_global, ONLY : mp_startup, npool, nimage, nproc_pool, nproc_file, nproc_pool_file
+ USE control_flags, ONLY : gamma_only
+ USE mp_world, ONLY : world_comm, nproc
+ USE environment, ONLY : environment_start, environment_end
+ USE uspp, ONLY : okvan
+ USE paw_variables, ONLY : okpaw
+ USE KINDS, ONLY : DP
+ !
+ IMPLICIT NONE
+ INTEGER :: ios
+ LOGICAL :: write_psir, expand_kp, debug
+ REAL(DP) :: t1, t2, dt
+ ! directory for temporary files
+ CHARACTER(len=256) :: outdir
+ !
+ CHARACTER(LEN=256), EXTERNAL :: trimcheck
+
+ NAMELIST / inputpp / prefix, outdir, write_psir, expand_kp, debug
+#ifdef __MPI
+ CALL mp_startup ( )
+#endif
+
+ CALL environment_start ( 'pw2qmcpack' )
+#if defined(__HDF5) || defined(__HDF5_C)
+ IF ( nimage > 1) &
+ CALL errore('pw2qmcpack', ' image parallelization not (yet) implemented', 1)
+
+ ! CALL start_postproc(nd_nmbr)
+ !
+ ! set default values for variables in namelist
+ !
+ prefix = 'pwscf'
+ write_psir = .false.
+ expand_kp = .false.
+ debug = .false.
+ CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
+ IF ( TRIM( outdir ) == ' ' ) outdir = './'
+ ios = 0
+ IF ( ionode ) THEN
+ !
+ CALL input_from_file ( )
+ !READ (5, inputpp, err=200, iostat=ios)
+ READ (5, inputpp, iostat=ios)
+ tmp_dir = trimcheck (outdir)
+ !
+ END IF
+ CALL mp_bcast( ios, ionode_id, world_comm )
+ IF ( ios/=0 ) CALL errore('pw2qmcpack', 'reading inputpp namelist', ABS(ios))
+ !
+ ! ... Broadcast variables
+ !
+ CALL mp_bcast(prefix, ionode_id, world_comm )
+ CALL mp_bcast(tmp_dir, ionode_id, world_comm )
+ CALL mp_bcast(write_psir, ionode_id, world_comm )
+ CALL mp_bcast(expand_kp, ionode_id, world_comm )
+ CALL mp_bcast(debug, ionode_id, world_comm )
+ !
+ CALL start_clock ( 'read_file' )
+ CALL read_file
+ CALL stop_clock ( 'read_file' )
+ IF ( gamma_only ) &
+ CALL errore('pw2qmcpack', 'Using gamma trick results a reduced G space that is not supported by QMCPACK &
+ & though pw2qmcpack itself still can convert the WF to an h5 file in this case (experts only). &
+ & Please run pw.x with k point 0.0 0.0 0.0 instead of gamma.', 1)
+ IF (okvan .or. okpaw) &
+ CALL errore('pw2qmcpack', 'QMCPACK has no supports for US or PAW non-local pseudopotentials generated orbitals. &
+ & Use norm conserving ones.', 1)
+ !
+ CALL openfil_pp
+ !
+ CALL start_clock ( 'compute_qmcpack' )
+ CALL compute_qmcpack(write_psir, expand_kp, debug)
+ CALL stop_clock ( 'compute_qmcpack' )
+ !
+ IF ( ionode ) THEN
+ WRITE( 6, * )
+ !
+ CALL print_clock( 'read_file_lite' )
+ CALL print_clock( 'compute_qmcpack' )
+ !
+ WRITE( 6, '(/5x,"Called by read_file_lite:")' )
+ CALL print_clock ( 'read_pseudo' )
+ CALL print_clock ( 'read_rho' )
+ CALL print_clock ( 'fft_rho' )
+ CALL print_clock ( 'read_wave' )
+ !
+ WRITE( 6, '(/5x,"Called by compute_qmcpack:")' )
+ CALL print_clock ( 'big_loop' )
+ CALL print_clock ( 'write_h5' )
+ CALL print_clock ( 'glue_h5' )
+ ENDIF
+#else
+#error HDF5 flag neither enabled during configure nor added manually in make.inc
+ CALL errore('pw2qmcpack', ' HDF5 flag not enabled during configure',1)
+#endif
+ CALL environment_end ( 'pw2qmcpack' )
+ CALL stop_pp
+ STOP
+
+
+
+END PROGRAM pw2qmcpack
+
+SUBROUTINE check_norm(ng, eigvec, collect_intra_pool, jks, ibnd, tag)
+ USE mp_pools, ONLY: me_pool, intra_pool_comm
+ USE mp, ONLY: mp_sum
+ USE KINDS, ONLY: DP
+ !
+ IMPLICIT NONE
+ !
+ COMPLEX(DP), INTENT(IN) :: eigvec(ng)
+ INTEGER, INTENT(IN) :: ng, jks, ibnd
+ LOGICAL, INTENT(IN) :: collect_intra_pool
+ CHARACTER(len=*), INTENT(IN) :: tag
+ !
+ INTEGER :: ig
+ REAL(DP) :: total_norm
+ !
+ ! check normalization before writing h5
+ total_norm = 0.d0
+ !$omp parallel do reduction(+:total_norm)
+ DO ig=1, ng
+ total_norm = total_norm + eigvec(ig)*CONJG(eigvec(ig))
+ ENDDO
+ ! collect within a pool
+ IF(collect_intra_pool) CALL mp_sum ( total_norm , intra_pool_comm )
+ ! compute the norm
+ total_norm = SQRT(total_norm)
+ ! check abort if necessary
+ IF (me_pool==0 .AND. ABS(total_norm-1.d0)>1.d-6) THEN
+ WRITE(*,"(A,I3,A,I3,3A,F20.15)") "The wrong norm of k-point ", jks, " band ", ibnd, " , ", &
+ tag, ", is ", total_norm
+ IF (.NOT. collect_intra_pool) THEN
+ WRITE(*,"(3A)") "The orbitals went wrong before being written to h5 file. ", &
+ "Please first add debug=.true. in the pw2qmcpack input file to check ", &
+ "if the orbitals can be read from QE files correctly."
+ ELSE
+ WRITE(*,"(2A)") "The orbitals read from QE files are incorrect. ", &
+ "Perhaps your QE orbital files are corrupted."
+ ENDIF
+ STOP
+ ENDIF
+ !
+END SUBROUTINE
+
+SUBROUTINE compute_qmcpack(write_psir, expand_kp, debug)
+
+ USE kinds, ONLY: DP
+ USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm
+ USE cell_base, ONLY: omega, alat, tpiba2, at, bg
+ USE constants, ONLY: tpi
+ USE run_info, ONLY: title
+ USE gvect, ONLY: ngm, ngm_g, g, ig_l2g
+ USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot
+ USE lsda_mod, ONLY: lsda, nspin, isk
+ USE scf, ONLY: rho, rho_core, rhog_core, vnew
+ USE wvfct, ONLY: npw, npwx, nbnd, g2kin, wg, et
+ USE klist, ONLY: igk_k
+ USE gvecw, ONLY : ecutwfc
+ USE control_flags, ONLY: gamma_only
+ USE becmod, ONLY: becp, calbec, allocate_bec_type, deallocate_bec_type
+ USE io_global, ONLY: stdout, ionode, ionode_id
+ USE mp_world, ONLY: world_comm, mpime
+ USE io_files, ONLY: nd_nmbr, nwordwfc, iunwfc, iun => iunsat, tmp_dir, prefix
+ USE wavefunctions, ONLY : evc, psic
+ USE mp_global, ONLY: inter_pool_comm, intra_pool_comm, nproc_pool, kunit
+ USE mp_global, ONLY: npool, my_pool_id, intra_image_comm
+ USE mp_pools, ONLY: me_pool
+ USE mp, ONLY: mp_sum, mp_max, mp_bcast, mp_barrier
+ use scatter_mod, ONLY : gather_grid, scatter_grid
+ use fft_base, ONLY : dffts
+ use fft_interfaces, ONLY : invfft, fwfft
+ USE dfunct, ONLY : newd
+ USE symm_base, ONLY : nsym, s, ft
+ USE Fox_wxml
+
+ IMPLICIT NONE
+ LOGICAL :: write_psir, expand_kp, debug
+ LOGICAL :: pool_ionode
+ INTEGER :: ig, ibnd, ik, io, na, j, ispin, nbndup, nbnddown, &
+ nk, ngtot, ig7, ikk, iks, kpcnt, jks, nt, ijkb0, ikb, ih, jh, jkb, at_num, &
+ nelec_tot, nelec_up, nelec_down, ii, igx, igy, igz, n_rgrid(3), &
+ nkqs, nr1s,nr2s,nr3s
+ INTEGER, ALLOCATABLE :: indx(:), igtog(:), igtomin(:), g_global_to_local(:)
+ LOGICAL :: exst, found
+ REAL(DP) :: ek, eloc, enl, charge, etotefield
+ REAL(DP) :: bg_qmc(3,3), g_red(3), lattice_real(3,3)
+ COMPLEX(DP), ALLOCATABLE :: phase(:),eigpacked(:)
+ COMPLEX(DP), ALLOCATABLE :: psitr(:)
+ REAL(DP), ALLOCATABLE :: tau_r(:,:),psireal(:),eigval(:) !,g_cart(:,:)
+ INTEGER :: ios, ierr, h5len,oldh5,ig_c,save_complex, nup,ndown
+ INTEGER, EXTERNAL :: atomic_number, is_complex
+ !REAL(DP), ALLOCATABLE :: g_qmc(:,:)
+ INTEGER, ALLOCATABLE :: gint_den(:,:), gint_qmc(:,:)
+ COMPLEX(DP), ALLOCATABLE :: den_g_global(:,:)
+ REAL (DP), EXTERNAL :: ewald
+ COMPLEX(DP), ALLOCATABLE, TARGET :: tmp_psic(:)
+ COMPLEX(DP), DIMENSION(:), POINTER :: psiCptr
+ REAL(DP), DIMENSION(:), POINTER :: psiRptr
+! **********************************************************************
+ INTEGER :: npw_sym
+ INTEGER, ALLOCATABLE, TARGET :: igk_sym(:)
+ REAL(DP), ALLOCATABLE :: g2kin_sym(:)
+! **********************************************************************
+ INTEGER :: nkfull,max_nk,max_sym,isym,nxxs
+ INTEGER , ALLOCATABLE :: num_irrep(:)
+ INTEGER, ALLOCATABLE :: xkfull_index(:,:) ! maps to sym_list and xk_full_list
+ INTEGER, ALLOCATABLE :: sym_list(:)
+ REAL(DP), ALLOCATABLE :: xk_full_list(:,:)
+ REAL(DP) :: t1, t2, dt
+ integer, allocatable :: rir(:)
+ COMPLEX(DP), ALLOCATABLE :: tmp_evc(:)
+
+ CHARACTER(256) :: tmp, h5name, tmp_combo
+
+ INTEGER :: rest, nbase, basekindex, nktot
+ REAL(DP) :: xk_cryst(3)
+
+ INTEGER :: npwx_tot, igk_g;
+! **********************************************************************
+ TYPE(xmlf_t) :: xmlfile
+ CHARACTER(len=256) :: small_buf, tmp_buf1
+ CHARACTER(len=4096) :: large_buf
+ INTEGER :: i
+! **********************************************************************
+
+ NULLIFY(psiRptr)
+ NULLIFY(psiCptr)
+
+ ! Ye Luo
+ ! define the pool level ionode
+ ! an image ionode must be pool ionode
+ if(me_pool==0) then
+ pool_ionode=.true.
+ else
+ pool_ionode=.false.
+ endif
+
+ ! MAMorales:
+ ! removed USPP functions
+
+ ! Ye Luo:
+ ! sum up npwx to npwx_tot inside a pool and maximize it among pools.
+ npwx_tot = npwx
+ CALL mp_sum ( npwx_tot, intra_pool_comm )
+ CALL mp_max ( npwx_tot, inter_pool_comm )
+ !write(*,*) mpime, ionode_id, npwx_tot, npw
+
+ ! this limits independent definition of ecutrho to < 4*ecutwf
+ ! four times npwx should be enough
+ ALLOCATE (indx (4*npwx_tot) )
+ ALLOCATE (igtog (4*npwx_tot) )
+ ALLOCATE (g_global_to_local(ngm_g) )
+ ALLOCATE (igtomin(4*npwx_tot) )
+ ALLOCATE (tmp_evc(npwx_tot) )
+
+ indx(:) = 0
+ igtog(:) = 0
+ igtomin(:) = 0
+
+ rest = ( nkstot - kunit * ( nkstot / kunit / npool ) * npool ) / kunit
+ nbase = nks * my_pool_id
+ IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest * kunit
+ !write(*,*) "debug",mpime, nks, nbase
+
+ IF( lsda ) THEN
+! IF( expand_kp ) &
+! CALL errore ('pw2qmcpack','expand_kp not implemented with nspin>1`', 1)
+ nbndup = nbnd
+ nbnddown = nbnd
+ nk = nks/2
+ nktot = nkstot/2
+ ! nspin = 2
+ ELSE
+ nbndup = nbnd
+ nbnddown = 0
+ nk = nks
+ nktot = nkstot
+ ! nspin = 1
+ ENDIF
+
+! ! sanity check for lsda logic to follow
+! if (ionode) then
+! DO ik = 1, nktot
+! iks=ik+nktot
+! xk_cryst(:) = at(1,:)*xk(1,ik) + at(2,:)*xk(2,ik) + at(3,:)*xk(3,ik) - ( at(1,:)*xk(1,iks) + at(2,:)*xk(2,iks) + at(3,:)*xk(3,iks))
+! if (abs(xk_cryst(1))+abs(xk_cryst(2))+abs(xk_cryst(3)) .gt. 1e-12) then
+! print *,"not paired %i %i",ik,iks
+! endif
+! ENDDO
+! endif
+
+
+ !
+
+ ! for now, I'm assuming that symmetry rotations do not affect npw,
+ ! meaning that rotations don't displace elements outside the cutoff
+ nr1s = dffts%nr1
+ nr2s = dffts%nr2
+ nr3s = dffts%nr3
+ nxxs = dffts%nr1x * dffts%nr2x * dffts%nr3x
+ allocate (igk_sym( npwx ), g2kin_sym ( npwx ) )
+
+ if (ionode) then
+ if(expand_kp) then
+ max_sym = min(48, 2 * nsym)
+ max_nk = nktot * max_sym
+ ALLOCATE(num_irrep(nktot),xkfull_index(nktot,max_sym),sym_list(max_nk))
+ ALLOCATE(xk_full_list(3,max_nk))
+ ALLOCATE(rir(nxxs))
+ call generate_symmetry_equivalent_list()
+ if(ionode) print *,'Total number of k-points after expansion:',nkfull
+ else
+ ALLOCATE(num_irrep(nktot),xkfull_index(nktot,1),sym_list(nktot))
+ ALLOCATE(xk_full_list(3,nktot))
+ nkfull = nktot
+ do ik = 1, nktot
+ xk_full_list(:,ik) = xk(:,ik)
+ num_irrep(ik) = 1
+ sym_list(ik) = 1
+ xkfull_index(ik,1) = ik
+ enddo
+ endif
+ else
+ if(expand_kp) then
+ max_sym = min(48, 2 * nsym)
+ max_nk = nktot * max_sym
+ ALLOCATE(num_irrep(nktot),xkfull_index(nktot,max_sym),sym_list(max_nk))
+ ALLOCATE(xk_full_list(3,max_nk))
+ ALLOCATE(rir(nxxs))
+ else
+ ALLOCATE(num_irrep(nktot),xkfull_index(nktot,1),sym_list(nktot))
+ ALLOCATE(xk_full_list(3,nktot))
+ nkfull = nktot
+ endif
+ endif
+
+ CALL mp_bcast(xkfull_index, ionode_id, world_comm )
+ CALL mp_bcast(xk_full_list, ionode_id, world_comm )
+ CALL mp_bcast(sym_list, ionode_id, world_comm )
+ CALL mp_bcast(num_irrep, ionode_id, world_comm )
+ CALL mp_bcast(nkfull, ionode_id, world_comm )
+
+ ! IF ( nbase > 0 ) THEN
+ ! num_irrep(1:nks) = num_irrep(nbase+1:nbase+nks)
+ ! xk_full_list(:,1:nks) = xk_full_list(:,nbase+1:nbase+nks)
+ ! END IF
+
+ DO ik = 1, nks
+ basekindex = ik + nbase
+ CALL gk_sort (xk (1, basekindex), ngm, g, ecutwfc / tpiba2, npw, igk_k(:,ik), g2kin)
+
+ DO ig =1, npw
+ ! mapping to the global g vectors.
+ igk_g = ig_l2g(igk_k(ig,ik))
+ IF( igk_g > 4*npwx_tot ) &
+ CALL errore ('pw2qmcpack','increase allocation of index', ig)
+ indx( igk_g ) = 1
+ ENDDO
+ ENDDO
+ call mp_max(indx, world_comm)
+
+ ngtot = 0
+ ! igtomin maps indices from the full set of G-vectors to the
+ ! minimal set which includes the G-spheres of all k-points
+ DO ig = 1, 4*npwx_tot
+ IF( indx(ig) > 0 ) THEN
+ ngtot = ngtot + 1
+ igtog(ngtot) = ig
+ igtomin(ig) = ngtot
+ ENDIF
+ ENDDO
+
+ if (debug) then
+ write(6,"(A)") " pw2qmcpack found"
+ write(6,"(A,A8,2A8,4A10,1A4)") " MPI rank", "pool id", "npwx", "npw", "npwx_tot", "ngtot", "ngm", "ngm_g", "nks"
+ write(*,"(A,I9,I8,2I8,4I10,1I4)") " ", mpime, me_pool, npwx, npw, npwx_tot, ngtot, ngm, ngm_g, nks
+ endif
+
+ ALLOCATE (gint_qmc(3,ngtot))
+ ALLOCATE (gint_den(3,ngm_g))
+ ALLOCATE (den_g_global(ngm_g,nspin))
+ !ALLOCATE (g_qmc(3,ngtot))
+ !ALLOCATE (g_cart(3,ngtot))
+ ALLOCATE (tau_r(3,nat))
+
+ ! get the number of electrons
+ nelec_tot= NINT(nelec)
+ nup=NINT(nelup)
+ ndown=NINT(neldw)
+
+ if(nup .eq. 0) then
+ ndown=nelec_tot/2
+ nup=nelec_tot-ndown
+ endif
+
+ bg_qmc(:,:)=bg(:,:)/alat
+
+ if((npool>1) .and. (my_pool_id>0)) then
+ tmp_buf1=''
+ write(tmp_buf1,*) my_pool_id
+ h5name = TRIM( prefix ) // '.pwscf.h5' // "_part"//trim(adjustl(tmp_buf1))
+ else
+ h5name = TRIM( prefix ) // '.pwscf.h5'
+ endif
+
+ tmp = TRIM( tmp_dir )//TRIM( h5name )
+ h5len = LEN_TRIM(tmp)
+
+#if defined(__HDF5) || defined(__HDF5_C)
+ ! writing to xml and hdf5
+ ! open hdf5 file
+ oldh5=0
+ if(pool_ionode) CALL esh5_open_file(tmp,h5len,oldh5)
+
+
+ if(ionode) then
+ !! create a file for particle set
+
+ tmp = TRIM( tmp_dir ) // TRIM( prefix )// '.ptcl.xml'
+ CALL xml_OpenFile(filename = TRIM(tmp), XF = xmlfile, PRETTY_PRINT = .true., &
+ REPLACE = .true., NAMESPACE = .true.)
+
+ CALL xml_NewElement(xmlfile, "qmcsystem")
+ CALL xml_NewElement(xmlfile, "simulationcell")
+ CALL xml_AddAttribute(xmlfile, "name", "global")
+
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "lattice")
+ CALL xml_AddAttribute(xmlfile, "units", "bohr")
+ lattice_real = alat*at
+ large_buf=''
+ small_buf=''
+ do i=1,3
+ WRITE(small_buf,100) lattice_real(1,i), lattice_real(2,i), lattice_real(3,i)
+ large_buf = TRIM(large_buf) // new_line('a') // TRIM(small_buf)
+ enddo
+ CALL xml_AddCharacters(xmlfile, TRIM(large_buf))
+ CALL xml_AddNewline(xmlfile)
+ CALL esh5_write_supercell(lattice_real)
+ CALL xml_EndElement(xmlfile, "parameter")
+
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "reciprocal")
+ CALL xml_AddAttribute(xmlfile, "units", "2pi/bohr")
+ large_buf=''
+ small_buf=''
+ do i=1,3
+ WRITE(small_buf,100) bg_qmc(1:3,i)
+ large_buf = TRIM(large_buf) // new_line('a') // TRIM(small_buf)
+ enddo
+ CALL xml_AddCharacters(xmlfile, TRIM(large_buf))
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "parameter")
+
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "bconds")
+ CALL xml_AddCharacters(xmlfile, new_line('a') // 'p p p')
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "parameter")
+
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "LR_dim_cutoff")
+ CALL xml_AddCharacters(xmlfile, new_line('a') // '15')
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "parameter")
+
+ CALL xml_EndElement(xmlfile, "simulationcell")
+
+ ! <particleset name="ions">
+ CALL xml_NewElement(xmlfile, "particleset")
+ CALL xml_AddAttribute(xmlfile, "name", "ion0")
+ CALL xml_AddAttribute(xmlfile, "size", nat)
+
+ CALL esh5_open_atoms(nat,ntyp)
+
+ ! ionic species --> group
+ DO na=1,ntyp
+
+ tmp=TRIM(atm(na))
+ h5len=LEN_TRIM(tmp)
+ CALL esh5_write_species(na,tmp,h5len,atomic_number(tmp),zv(na))
+
+ CALL xml_NewElement(xmlfile, "group")
+ CALL xml_AddAttribute(xmlfile, "name", TRIM(atm(na)))
+ ! charge
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "charge")
+ small_buf=''
+ write(small_buf,"(8X, F3.1)") zv(na)
+ CALL xml_AddCharacters(xmlfile, new_line('a') // TRIM(small_buf))
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "parameter")
+ ! atomic number
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "atomicnumber")
+ small_buf=''
+ write(small_buf,"(8X, I3)") atomic_number(TRIM(atm(na)))
+ CALL xml_AddCharacters(xmlfile, new_line('a') // TRIM(small_buf))
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "parameter")
+ CALL xml_EndElement(xmlfile, "group")
+ ENDDO
+
+ ! <attrib name="ionid"/>
+ CALL xml_NewElement(xmlfile, "attrib")
+ CALL xml_AddAttribute(xmlfile, "name", "ionid")
+ CALL xml_AddAttribute(xmlfile, "datatype", "stringArray")
+ DO na=1,nat
+ CALL xml_AddCharacters(xmlfile, new_line('a') // TRIM(atm(ityp(na))))
+ ENDDO
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "attrib")
+
+ ! <attrib name="position"/>
+ CALL xml_NewElement(xmlfile, "attrib")
+ CALL xml_AddAttribute(xmlfile, "name", "position")
+ CALL xml_AddAttribute(xmlfile, "datatype", "posArray")
+ CALL xml_AddAttribute(xmlfile, "condition", 0)
+
+ ! write in cartesian coordinates in bohr
+ ! problem with xyz ordering inrelation to real-space grid
+ DO na = 1, nat
+ tau_r(1,na)=alat*tau(1,na)
+ tau_r(2,na)=alat*tau(2,na)
+ tau_r(3,na)=alat*tau(3,na)
+ small_buf=''
+ WRITE(small_buf,100) (tau_r(j,na),j=1,3)
+ CALL xml_AddCharacters(xmlfile, new_line('a') // TRIM(small_buf))
+ ENDDO
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "attrib")
+
+ CALL xml_EndElement(xmlfile, "particleset")
+
+ !cartesian positions
+ CALL esh5_write_positions(tau_r)
+ CALL esh5_write_species_ids(ityp)
+
+ CALL esh5_close_atoms()
+ ! </particleset>
+
+ ! <particleset name="e">
+ CALL xml_NewElement(xmlfile, "particleset")
+ CALL xml_AddAttribute(xmlfile, "name", "e")
+ CALL xml_AddAttribute(xmlfile, "random", "yes")
+ CALL xml_AddAttribute(xmlfile, "random_source", "ion0")
+
+ ! <group name="u" size="" >
+ CALL xml_NewElement(xmlfile, "group")
+ CALL xml_AddAttribute(xmlfile, "name", "u")
+ CALL xml_AddAttribute(xmlfile, "size", nup)
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "charge")
+ CALL xml_AddCharacters(xmlfile, new_line('a') // "-1")
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "parameter")
+ CALL xml_EndElement(xmlfile, "group")
+
+ ! <group name="d" size="" >
+ CALL xml_NewElement(xmlfile, "group")
+ CALL xml_AddAttribute(xmlfile, "name", "d")
+ CALL xml_AddAttribute(xmlfile, "size", ndown)
+ CALL xml_NewElement(xmlfile, "parameter")
+ CALL xml_AddAttribute(xmlfile, "name", "charge")
+ CALL xml_AddCharacters(xmlfile, new_line('a') // "-1")
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "parameter")
+ CALL xml_EndElement(xmlfile, "group")
+ CALL xml_EndElement(xmlfile, "particleset")
+ CALL xml_EndElement(xmlfile, "qmcsystem")
+ CALL xml_Close(xmlfile)
+
+! **********************************************************************
+
+ !!DO ik = 0, nk-1
+ ik=0
+ ! NOT create a xml input file for each k-point
+ ! IF(nk .gt. 1) THEN
+ ! tmp = TRIM( tmp_dir ) // TRIM( prefix ) //TRIM(iotk_index(ik))// '.wfs.xml'
+ ! ELSE
+ ! tmp = TRIM( tmp_dir ) // TRIM( prefix )// '.wfs.xml'
+ ! ENDIF
+ tmp = TRIM( tmp_dir ) // TRIM( prefix )// '.wfs.xml'
+ CALL xml_OpenFile(filename = TRIM(tmp), XF = xmlfile, PRETTY_PRINT = .true., &
+ REPLACE = .true., NAMESPACE = .true.)
+ CALL xml_NewElement(xmlfile, "qmcsystem")
+ ! <wavefunction name="psi0">
+ CALL xml_NewElement(xmlfile, "wavefunction")
+ CALL xml_AddAttribute(xmlfile, "name", "psi0")
+ CALL xml_AddAttribute(xmlfile, "target", "e")
+ CALL xml_AddComment(xmlfile,'Uncomment this out to use plane-wave basis functions' // new_line('a') // &
+ ' <determinantset type="PW" href="' // TRIM(h5name) // '" version="1.10">' // new_line('a'))
+ CALL xml_NewElement(xmlfile, "determinantset")
+ CALL xml_AddAttribute(xmlfile, "type", "bspline")
+ CALL xml_AddAttribute(xmlfile, "href",TRIM(h5name))
+ CALL xml_AddAttribute(xmlfile,"sort","1")
+ CALL xml_AddAttribute(xmlfile,"tilematrix","1 0 0 0 1 0 0 0 1")
+ CALL xml_AddAttribute(xmlfile,"twistnum","0")
+ CALL xml_AddAttribute(xmlfile,"source","ion0")
+ CALL xml_AddAttribute(xmlfile,"version","0.10")
+
+ CALL xml_NewElement(xmlfile, "slaterdeterminant")
+ ! build determinant for up electrons
+ CALL xml_NewElement(xmlfile, "determinant")
+ CALL xml_AddAttribute(xmlfile,"id","updet")
+ CALL xml_AddAttribute(xmlfile,"size",nup)
+ CALL xml_NewElement(xmlfile, "occupation")
+ CALL xml_AddAttribute(xmlfile,"mode","ground")
+ CALL xml_AddAttribute(xmlfile,"spindataset",0)
+ CALL xml_EndElement(xmlfile, "occupation")
+ CALL xml_EndElement(xmlfile, "determinant")
+ ! build determinant for down electrons
+ CALL xml_NewElement(xmlfile, "determinant")
+ CALL xml_AddAttribute(xmlfile,"id","downdet")
+ CALL xml_AddAttribute(xmlfile,"size",ndown)
+ IF( lsda ) CALL xml_AddAttribute(xmlfile,"ref","updet")
+ CALL xml_NewElement(xmlfile, "occupation")
+ CALL xml_AddAttribute(xmlfile,"mode","ground")
+ IF( lsda ) THEN
+ CALL xml_AddAttribute(xmlfile,"spindataset",1)
+ ELSE
+ CALL xml_AddAttribute(xmlfile,"spindataset",0)
+ ENDIF
+ CALL xml_EndElement(xmlfile, "occupation")
+ CALL xml_EndElement(xmlfile, "determinant")
+ CALL xml_EndElement(xmlfile, "slaterdeterminant")
+ CALL xml_EndElement(xmlfile, "determinantset")
+
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ ! two-body jastrow
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ CALL xml_NewElement(xmlfile, "jastrow")
+ CALL xml_AddAttribute(xmlfile,"name","J2")
+ CALL xml_AddAttribute(xmlfile,"type","Two-Body");
+ CALL xml_AddAttribute(xmlfile,"function","Bspline");
+ CALL xml_AddAttribute(xmlfile,"print","yes");
+
+ ! for uu
+ CALL xml_NewElement(xmlfile, "correlation")
+ CALL xml_AddAttribute(xmlfile,"speciesA","u")
+ CALL xml_AddAttribute(xmlfile,"speciesB","u")
+ !CALL xml_AddAttribute(xmlfile,"rcut","10")
+ CALL xml_AddAttribute(xmlfile,"size","8")
+ CALL xml_NewElement(xmlfile, "coefficients")
+ CALL xml_AddAttribute(xmlfile,"id","uu")
+ CALL xml_AddAttribute(xmlfile,"type","Array")
+ CALL xml_AddCharacters(xmlfile, new_line('a') // "0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0")
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "coefficients")
+ CALL xml_EndElement(xmlfile, "correlation")
+
+ ! for ud
+ CALL xml_NewElement(xmlfile, "correlation")
+ CALL xml_AddAttribute(xmlfile,"speciesA","u")
+ CALL xml_AddAttribute(xmlfile,"speciesB","d")
+ !CALL xml_AddAttribute(xmlfile,"rcut","10")
+ CALL xml_AddAttribute(xmlfile,"size","8")
+ CALL xml_NewElement(xmlfile, "coefficients")
+ CALL xml_AddAttribute(xmlfile,"id","ud")
+ CALL xml_AddAttribute(xmlfile,"type","Array")
+ CALL xml_AddCharacters(xmlfile, new_line('a') // "0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0")
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "coefficients")
+ CALL xml_EndElement(xmlfile, "correlation")
+ CALL xml_EndElement(xmlfile, "jastrow")
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ ! one-body jastrow
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ CALL xml_NewElement(xmlfile, "jastrow")
+ CALL xml_AddAttribute(xmlfile,"name","J1")
+ CALL xml_AddAttribute(xmlfile,"type","One-Body");
+ CALL xml_AddAttribute(xmlfile,"function","Bspline");
+ CALL xml_AddAttribute(xmlfile,"source","ion0");
+ CALL xml_AddAttribute(xmlfile,"print","yes");
+
+ DO na=1,ntyp
+ tmp=TRIM(atm(na))
+ tmp_combo='e'//TRIM(atm(na))
+
+ !h5len=LEN_TRIM(tmp)
+ CALL xml_NewElement(xmlfile, "correlation")
+ CALL xml_AddAttribute(xmlfile,"elementType",TRIM(tmp))
+ !CALL xml_AddAttribute(xmlfile,"rcut","10")
+ CALL xml_AddAttribute(xmlfile,"size","8")
+
+ CALL xml_NewElement(xmlfile, "coefficients")
+ CALL xml_AddAttribute(xmlfile,"id",TRIM(tmp_combo))
+ CALL xml_AddAttribute(xmlfile,"type","Array")
+ CALL xml_AddCharacters(xmlfile, new_line('a') // "0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0")
+ CALL xml_AddNewline(xmlfile)
+ CALL xml_EndElement(xmlfile, "coefficients")
+ CALL xml_EndElement(xmlfile, "correlation")
+ ENDDO
+ CALL xml_EndElement(xmlfile, "jastrow")
+ CALL xml_EndElement(xmlfile, "wavefunction")
+ CALL xml_EndElement(xmlfile, "qmcsystem")
+ CALL xml_Close(xmlfile)
+
+ !ENDDO
+
+ endif ! ionode
+
+ g_global_to_local(:)=0
+ DO ig=1,ngm
+ g_global_to_local(ig_l2g(ig))=ig
+ ENDDO
+
+ gint_qmc(:,:) = 0
+ DO ig=1, ngtot
+ ig_c = g_global_to_local(igtog(ig))
+ if (ig_c>0) then
+ !g_cart(1,ig)=tpi/alat*g(1,ig_c)
+ !g_cart(2,ig)=tpi/alat*g(2,ig_c)
+ !g_cart(3,ig)=tpi/alat*g(3,ig_c)
+ !g_qmc(1,ig)=at(1,1)*g(1,ig_c)+at(2,1)*g(2,ig_c)+at(3,1)*g(3,ig_c)
+ !g_qmc(2,ig)=at(1,2)*g(1,ig_c)+at(2,2)*g(2,ig_c)+at(3,2)*g(3,ig_c)
+ !g_qmc(3,ig)=at(1,3)*g(1,ig_c)+at(2,3)*g(2,ig_c)+at(3,3)*g(3,ig_c)
+ gint_qmc(1,ig)=NINT(at(1,1)*g(1,ig_c)+at(2,1)*g(2,ig_c)+at(3,1)*g(3,ig_c))
+ gint_qmc(2,ig)=NINT(at(1,2)*g(1,ig_c)+at(2,2)*g(2,ig_c)+at(3,2)*g(3,ig_c))
+ gint_qmc(3,ig)=NINT(at(1,3)*g(1,ig_c)+at(2,3)*g(2,ig_c)+at(3,3)*g(3,ig_c))
+ !WRITE(io,'(3(1x,f20.15))') g_cart(1,ig),g_cart(2,ig),g_cart(3,ig)
+ endif
+ ENDDO
+ call mp_sum(gint_qmc, intra_pool_comm)
+
+ gint_den(:,:) = 0
+ DO ig=1,ngm
+ gint_den(1,ig_l2g(ig))=NINT(at(1,1)*g(1,ig)+at(2,1)*g(2,ig)+at(3,1)*g(3,ig))
+ gint_den(2,ig_l2g(ig))=NINT(at(1,2)*g(1,ig)+at(2,2)*g(2,ig)+at(3,2)*g(3,ig))
+ gint_den(3,ig_l2g(ig))=NINT(at(1,3)*g(1,ig)+at(2,3)*g(2,ig)+at(3,3)*g(3,ig))
+ ENDDO
+ DO ispin=1,nspin
+ den_g_global(:,ispin) = 0.d0
+ DO ig=1,ngm
+ den_g_global(ig_l2g(ig),ispin) = rho%of_g(ig,ispin)
+ ENDDO
+ ENDDO
+
+ call mp_sum(gint_den, intra_pool_comm)
+ call mp_sum(den_g_global, intra_pool_comm)
+
+ n_rgrid(1)=nr1s
+ n_rgrid(2)=nr2s
+ n_rgrid(3)=nr3s
+
+ save_complex=0
+ if(ionode) then
+ DO ik = 1, nktot
+ !! evaluate the phase
+ !phase(:) = (0.d0,0.d0)
+ !if ( ig_(ik,ib)>0) phase( dffts%nl(ig_(ik,ib)) ) = (1.d0,0.d0)
+ g_red(1)=at(1,1)*xk_full_list(1,ik)+at(2,1)*xk_full_list(2,ik)+at(3,1)*xk_full_list(3,ik)
+ g_red(2)=at(1,2)*xk_full_list(1,ik)+at(2,2)*xk_full_list(2,ik)+at(3,2)*xk_full_list(3,ik)
+ g_red(3)=at(1,3)*xk_full_list(1,ik)+at(2,3)*xk_full_list(2,ik)+at(3,3)*xk_full_list(3,ik)
+
+ IF(g_red(1)*g_red(1)+g_red(2)*g_red(2)+g_red(3)*g_red(3)>1e-12) THEN
+ save_complex=1
+ END IF
+ END DO
+ endif
+
+ CALL mp_bcast(save_complex, ionode_id, world_comm )
+
+
+
+! WRITE(io,'(A10,3(1x,i6))') 'ngrid: ',n_rgrid(1:3)
+
+ !CALL esh5_open_electrons(nup, ndown,nspin,nk,nbnd,n_rgrid)!, save_complex)
+ !CALL esh5_open_electrons(nup, ndown, nspin, nkfull, nbnd, n_rgrid)!, save_complex)
+
+ if(pool_ionode) then
+ if(ionode) then
+ CALL esh5_open_electrons_base(nup, ndown, nspin, nkfull, nbnd, n_rgrid)!, save_complex)
+ else
+ CALL esh5_open_electrons(nup, ndown, nspin, nkfull, nbnd, n_rgrid)!, save_complex)
+ endif
+ endif
+
+! IF (write_psir) THEN
+! CALL esh5_write_psi_r_mesh(n_rgrid)
+! ENDIF
+
+ !!NOT YET DECIDED
+ !!CALL esh5_write_basis(g_qmc,g_cart,ngtot)
+ !!CALL esh5_write_parameters(nelec_tot,nspin,nbnd,nkfull,ecutwfc/2,alat,at)
+ !
+
+ ALLOCATE (eigpacked(ngtot))
+ ALLOCATE (eigval(nbnd))
+
+!ionode writes all k-point and ev data
+ if(ionode)then
+ DO ik = 1, nkstot
+ basekindex = ik + nbase
+ ispin = 1
+ if (basekindex > nktot) then
+ ispin = 2
+ basekindex = basekindex - nktot
+ endif
+ DO iks = 1,num_irrep(basekindex)
+ jks = xkfull_index(basekindex,iks)
+ g_red(1)=at(1,1)*xk_full_list(1,jks)+at(2,1)*xk_full_list(2,jks)+at(3,1)*xk_full_list(3,jks)
+ g_red(2)=at(1,2)*xk_full_list(1,jks)+at(2,2)*xk_full_list(2,jks)+at(3,2)*xk_full_list(3,jks)
+ g_red(3)=at(1,3)*xk_full_list(1,jks)+at(2,3)*xk_full_list(2,jks)+at(3,3)*xk_full_list(3,jks)
+
+ CALL esh5_open_kpoint(jks)
+ CALL esh5_write_kpoint_data(g_red,wk(basekindex)/num_irrep(basekindex),ngtot,iks,num_irrep(basekindex))
+
+ ! only the 1 index kpoint will write this g vectors
+ if(ik == 1) then
+ CALL esh5_write_gvectors_k(gint_qmc,ngtot)
+ endif
+
+! if (lsda) then
+! ispin = isk(ik)
+! else
+! ispin=1
+! endif
+
+ CALL esh5_open_spin(ispin)
+ DO ibnd = 1, nbnd
+ eigval(ibnd)=0.5*et(ibnd,ik)
+ ENDDO
+ CALL esh5_write_eigvalues(eigval)
+ CALL esh5_close_spin()
+
+
+ CALL esh5_close_kpoint()
+ ENDDO
+ ENDDO
+ else
+ DO ik = 1, nks
+ basekindex = ik + nbase
+ if (basekindex > nktot) then
+ basekindex = basekindex - nktot
+ ispin=2
+ else
+ ispin=1
+ endif
+ DO iks = 1,num_irrep(basekindex)
+ jks = xkfull_index(basekindex,iks)
+ g_red(1)=at(1,1)*xk_full_list(1,jks)+at(2,1)*xk_full_list(2,jks)+at(3,1)*xk_full_list(3,jks)
+ g_red(2)=at(1,2)*xk_full_list(1,jks)+at(2,2)*xk_full_list(2,jks)+at(3,2)*xk_full_list(3,jks)
+ g_red(3)=at(1,3)*xk_full_list(1,jks)+at(2,3)*xk_full_list(2,jks)+at(3,3)*xk_full_list(3,jks)
+
+ !! open kpoint
+ if(pool_ionode) CALL esh5_open_kpoint(jks)
+! CALL esh5_write_kpoint_data(g_red,wk(ik)/num_irrep(basekindex),ngtot)
+! if (lsda) then
+! ispin = isk(ik)
+! else
+! ispin=1
+! endif
+ if(pool_ionode) CALL esh5_open_spin(ispin)
+ if(pool_ionode) CALL esh5_close_spin()
+
+ if(pool_ionode) CALL esh5_close_kpoint()
+
+ ENDDO
+ ENDDO
+ endif
+
+100 FORMAT (3(1x,f20.15))
+
+ if(save_complex /=1 .and. write_psir) ALLOCATE(psireal(nxxs))
+ if(write_psir .or. expand_kp) then