add_pw2qmcpack_to_qe-6.3.diff

diff -W 205 -urN qe-6.3_original/clib/esh5_interfaces.c qe-6.3_updated/clib/esh5_interfaces.c
--- qe-6.3_original/clib/esh5_interfaces.c	1969-12-31 18:00:00.000000000 -0600
+++ qe-6.3_updated/clib/esh5_interfaces.c	2018-07-09 19:05:46.489517789 -0500
@@ -0,0 +1,962 @@
+/*
+ * Copyright (C) 2004 PWSCF group 
+ * Copyright (C) 2007 QMCPACK developers
+ *
+ * @author Jeongnim Kim http://www.mcc.uiuc.edu/qmcpack/
+ * @brief Implements generic hdf5 interfaces for plane wave codes and qmcpack
+ *
+ * - esh5_open_file: open hdf5 file
+ * - esh5_close_file : close hdf5 file
+ * - esh5_open_eigg : open eigenstates
+ * - esh5_close_eigg : close eigenstates
+ * - esh5_open_eigr : open eigenstates_nx_ny_nz
+ * - esh5_close_eigr : close eigenstates_nx_ny_nz
+ * 
+ */
+
+#if defined(__HDF5) || defined(__HDF5_C)
+
+#include <stdio.h> 
+#include <string.h>
+#include <stdlib.h>
+#include <sys/stat.h>
+#include <sys/types.h>
+#include <math.h>
+#include <assert.h>
+#include "hdf5.h"
+#include "hdf5_hl.h"
+
+#define F77_FUNC_(name,NAME) name ## _
+
+/* file handler */
+static hid_t h_file=-1;
+/* handler for electrons or atoms*/
+static hid_t h_ptcls=-1;
+/* kpoint handler */
+static hid_t h_kpoint=-1;
+/* spin handler */
+static hid_t h_spin=-1;
+/* density handler */
+static hid_t h_density=-1;
+/* number of fft grid */
+static int num_grid[3];
+/* number of real-space grids */
+static int h_ngridtot=0;
+/* check for gamma */
+static int is_gamma=0;
+/* number of atoms */
+static int num_atoms=0;
+/* number of atom species */
+static int num_species=0;
+/* number of electrons */
+static int num_els[2];
+/* number of spin channels */
+static int num_spins=1;
+/* number of kpoints */
+static int num_kpoints=1;
+/* number of bands */
+static int num_bands=0;
+/* number of gvectors */
+static int num_gvectors=0;
+/* number of gvectors */
+static int num_gvectors_max=0;
+/* igmapped */
+static int *igmapped=0;
+/* current k-point */
+static int kpoint_now=-1;
+/* is complex orbital */
+static int psi_r_is_complex=1;
+/* append data */
+static int append_h5=0;
+static int iteration=0;
+static H5E_auto_t err_func;
+static void *client_data=0;
+
+
+/** create a file and write version & application
+ * @param fname name of the output file
+ * @param length size of the file name
+ *
+ * h_file is initialized.
+ */
+void F77_FUNC_(esh5_open_file,ESH5_OPEN_FILE)(const char* fname, const int* length, int* old)
+{
+  H5Eget_auto (&err_func, &client_data);
+  H5Eset_auto (NULL, NULL);
+
+  append_h5=*old;
+
+  char * hfname = ( char * ) malloc( (*length) + 1 ) ;
+  memcpy( hfname , fname , *length ) ;
+  hfname[*length] = '\0' ; 
+
+  if(h_file>=0) H5Fclose(h_file); 
+  h_file = H5Fopen(hfname,H5F_ACC_RDWR,H5P_DEFAULT);
+  if(h_file>=0)
+  {
+    // always delete the already existing file.
+    printf("esh5 destory the existing %s\n",hfname);
+    remove(hfname);
+    h_file=-1;
+  }
+  //if((append_h5)||(iteration))
+  //{
+  //  printf("esh5 open existing %s\n",hfname);
+  //  h_file = H5Fopen(hfname,H5F_ACC_RDWR,H5P_DEFAULT);
+  //}
+  if(h_file<0)
+  {
+    printf("esh5 create %s\n",hfname);
+    h_file = H5Fcreate(hfname,H5F_ACC_TRUNC,H5P_DEFAULT,H5P_DEFAULT);
+    /* impelements version 1.00 hdf5 format */
+    int version[]={2,1,0};
+    hsize_t dim=3;
+    herr_t ret=H5LTmake_dataset(h_file,"version",1,&dim,H5T_NATIVE_INT,version);
+    hsize_t ns=1;
+    {
+      hid_t strtype = H5Tcopy (H5T_C_S1);
+      ret = H5Tset_size (strtype, 7); /* create string of length 5 */
+      ret=H5LTmake_dataset(h_file,"format",1,&ns,strtype,"ES-HDF");
+    }
+
+    hid_t h_app = H5Gcreate(h_file,"application",0);
+    {
+      hid_t strtype = H5Tcopy (H5T_C_S1);
+      ret = H5Tset_size (strtype, 8); /* create string of length 5 */
+      ret=H5LTmake_dataset(h_app,"code",1,&ns,strtype,"espresso");
+    }
+    version[0]=4;
+    version[2]=4;
+    ret=H5LTmake_dataset(h_app,"version",1,&dim,H5T_NATIVE_INT,version);
+    H5Gclose(h_app);
+  }
+  free(hfname);
+//   iteration = iteration+1;
+}
+
+void F77_FUNC_(esh5_close_file,ESH5_CLOSE_FILE)()
+{
+  if(h_file>=0) H5Fclose(h_file);
+  h_file=-1;
+  H5Eset_auto (err_func, client_data);
+
+  //clear the gmap
+  if(num_gvectors_max) free(igmapped);
+}
+
+/** create electrons and create sub groups
+ * @param nels_up 
+ * @param nels_down
+ * @param nspins number_of_spins
+ * @param nkpts number_of_kpoints
+ * @param nband number of electron states
+ * @param ngr 3D mesh
+ */
+void F77_FUNC_(esh5_open_electrons,ESH5_OPEN_ELECTRONS)
+  ( const int* nels_up, const int* nels_down , const int* nspins
+    , const int* nkpts ,const int *nband , const int* ngr
+  )
+{
+  //save the values
+  num_els[0]=*nels_up;
+  num_els[1]=*nels_down;
+  num_spins=*nspins;
+  num_grid[0]=ngr[0];
+  num_grid[1]=ngr[1];
+  num_grid[2]=ngr[2];
+  num_bands=*nband;
+  num_kpoints = *nkpts;
+
+  h_ptcls = H5Gopen(h_file,"electrons");
+  if(h_ptcls<0)
+  {
+//     printf("Creating electrons\n");
+    h_ptcls = H5Gcreate(h_file,"electrons",0);
+
+    //save the number of up and down electrons
+    const hsize_t dim1=1;
+    const hsize_t dim2=2;
+    const hsize_t dim3=3;
+    herr_t ret=H5LTmake_dataset(h_ptcls,"number_of_electrons",1,&dim2,H5T_NATIVE_INT,num_els);
+    ret=H5LTmake_dataset(h_ptcls,"number_of_spins",1,&dim1,H5T_NATIVE_INT,nspins);
+    ret=H5LTmake_dataset(h_ptcls,"number_of_kpoints",1,&dim1,H5T_NATIVE_INT,nkpts);
+    //20110515 psi_r_mesh is used specially
+    //ret=H5LTmake_dataset(h_ptcls,"psi_r_mesh",1,&dim3,H5T_NATIVE_INT,ngr);
+    //ret=H5LTmake_dataset(h_ptcls,"psi_r_is_complex",1,&dim1,H5T_NATIVE_INT,is_complex);
+
+    //create kpoint/spin/state groups
+//     for(int ik=0; ik<*nkpts; ++ik)
+//     {
+//       char twistname[16];
+//       sprintf(twistname,"kpoint_%i",ik + *kstart);
+//       hid_t h1 = H5Gcreate(h_ptcls,twistname,0);
+//       for(int ispin=0; ispin<num_spins; ispin++)
+//       {
+//         char spinname[16];
+//         sprintf(spinname,"spin_%i",ispin);
+//         hid_t h2 = H5Gcreate(h1,spinname,0);
+//         ret=H5LTmake_dataset(h2,"number_of_states",1,&dim1,H5T_NATIVE_INT,nband);
+//         for(int ib=0; ib<*nband; ib++) 
+//         {
+//           char bandname[16];
+//           sprintf(bandname,"state_%i",ib);
+//           hid_t h3 = H5Gcreate(h2,bandname,0);
+//           H5Gclose(h3);
+//         }
+//         H5Gclose(h2);
+//       }
+//       H5Gclose(h1);
+//     }
+  }
+}
+
+/** create electrons and create sub groups
+ * @param nels_up 
+ * @param nels_down
+ * @param nspins number_of_spins
+ * @param nkpts number_of_kpoints
+ * @param nband number of electron states
+ * @param ngr 3D mesh
+ */
+void F77_FUNC_(esh5_open_electrons_base,ESH5_OPEN_ELECTRONS_BASE)
+  ( const int* nels_up, const int* nels_down , const int* nspins
+    , const int* nkpts ,const int *nband , const int* ngr
+  )
+{
+  //save the values
+  num_els[0]=*nels_up;
+  num_els[1]=*nels_down;
+  num_spins=*nspins;
+  num_grid[0]=ngr[0];
+  num_grid[1]=ngr[1];
+  num_grid[2]=ngr[2];
+  num_bands=*nband;
+  num_kpoints = *nkpts;
+
+  h_ptcls = H5Gopen(h_file,"electrons");
+  if(h_ptcls<0)
+  {
+//     printf("Creating electrons\n");
+    h_ptcls = H5Gcreate(h_file,"electrons",0);
+
+    //save the number of up and down electrons
+    const hsize_t dim1=1;
+    const hsize_t dim2=2;
+    const hsize_t dim3=3;
+    herr_t ret=H5LTmake_dataset(h_ptcls,"number_of_electrons",1,&dim2,H5T_NATIVE_INT,num_els);
+    ret=H5LTmake_dataset(h_ptcls,"number_of_spins",1,&dim1,H5T_NATIVE_INT,nspins);
+    ret=H5LTmake_dataset(h_ptcls,"number_of_kpoints",1,&dim1,H5T_NATIVE_INT,nkpts);
+    //20110515 psi_r_mesh is used specially
+    //ret=H5LTmake_dataset(h_ptcls,"psi_r_mesh",1,&dim3,H5T_NATIVE_INT,ngr);
+    //ret=H5LTmake_dataset(h_ptcls,"psi_r_is_complex",1,&dim1,H5T_NATIVE_INT,is_complex);
+
+//     create kpoint/spin/state groups
+    for(int ik=0; ik<*nkpts; ++ik)
+    {
+      char twistname[32];
+      sprintf(twistname,"kpoint_%i",ik );
+      hid_t h1 = H5Gcreate(h_ptcls,twistname,0);
+      for(int ispin=0; ispin<num_spins; ispin++)
+      {
+        char spinname[32];
+        sprintf(spinname,"spin_%i",ispin);
+        hid_t h2 = H5Gcreate(h1,spinname,0);
+        ret=H5LTmake_dataset(h2,"number_of_states",1,&dim1,H5T_NATIVE_INT,nband);
+        for(int ib=0; ib<*nband; ib++) 
+        {
+          char bandname[32];
+          sprintf(bandname,"state_%i",ib);
+          hid_t h3 = H5Gcreate(h2,bandname,0);
+          H5Gclose(h3);
+        }
+        H5Gclose(h2);
+      }
+      H5Gclose(h1);
+    }
+  }
+}
+
+
+/** create psi_r_mesh
+ * @param ngr 3D mesh for psi_r
+ */
+void F77_FUNC_(esh5_write_psi_r_mesh,ESH5_WRITE_PSI_R_MESH)(const int* ngr)
+{
+  const hsize_t dim3=3;
+  herr_t ret=H5LTmake_dataset(h_ptcls,"psi_r_mesh",1,&dim3,H5T_NATIVE_INT,ngr);
+}
+
+/** close electrons group
+ */
+void F77_FUNC_(esh5_close_electrons,ESH5_CLOSE_ELECTRONS) ()
+{
+  H5Gclose(h_ptcls);
+  h_ptcls=-1;
+}
+
+/** open kpoint 
+ * @param ik the kpoint index
+ */
+void F77_FUNC_(esh5_open_kpoint,ESH5_OPEN_KPOINT)(const int* ik)
+{
+  kpoint_now=(*ik)-1;
+  char kname[32];
+  sprintf(kname,"kpoint_%i",kpoint_now);
+  h_kpoint = H5Gopen(h_ptcls,kname);
+  if (h_kpoint < 0) {
+//     fprintf (stderr, "Creating %s\n", kname);
+    h_kpoint = H5Gcreate(h_ptcls,kname,0);
+  }
+ assert (h_kpoint >= 0);
+}
+///* close kpoint */
+void F77_FUNC_(esh5_close_kpoint,ESH5_CLOSE_KPOINT)()
+{
+  H5Gclose(h_kpoint);
+}
+
+
+/* write kpoint data */
+void F77_FUNC_(esh5_write_kpoint_data,ESH5_WRITE_KPOINT_DATA)
+(const double* xk, const double* wgt, const int* ngk_g, const int* irrep, const int* nrelated)
+// (const double* xk, const double* wgt, const int* ngk_g, const hsize_t* gints)
+{
+  hsize_t dim3=3;
+  hsize_t dim1=1;
+  hsize_t dim_g[2];
+  dim_g[0] = *ngk_g;
+  dim_g[1] = 3;
+   
+  herr_t ret=H5LTmake_dataset(h_kpoint,"reduced_k",1,&dim3,H5T_NATIVE_DOUBLE,xk);
+  ret=H5LTmake_dataset(h_kpoint,"weight",1,&dim1,H5T_NATIVE_DOUBLE,wgt);
+  ret=H5LTmake_dataset(h_kpoint,"symgroup",1,&dim1,H5T_NATIVE_INT,irrep);
+  ret=H5LTmake_dataset(h_kpoint,"numsym",1,&dim1,H5T_NATIVE_INT,nrelated);
+//DO NOT WRITE THESE YET: 20110515
+//20110515    ret=H5LTmake_dataset(h_kpoint,"number_of_gvectors",1,&dim1,H5T_NATIVE_INT,ngk_g);
+//20110515    ret=H5LTmake_dataset(h_kpoint,"gvectors",2,dim_g,H5T_NATIVE_INT, gints);
+}
+
+/** open spin
+ * @param ispin the sin index
+ */
+void F77_FUNC_(esh5_open_spin,ESH5_OPEN_SPIN)(const int* ispin)
+{
+  char sname[32];
+  sprintf(sname,"spin_%i",(*ispin)-1);
+  h_spin=H5Gopen(h_kpoint,sname);
+  if (h_spin < 0) {
+//     fprintf (stderr, "Creating %s\n", sname);
+    h_spin=H5Gcreate(h_kpoint,sname,0);
+    for(int ib=0; ib<num_bands; ib++) 
+    {
+      char bandname[32];
+      sprintf(bandname,"state_%i",ib);
+      hid_t h3 = H5Gcreate(h_spin,bandname,0);
+      H5Gclose(h3);
+    }
+  }
+  assert (h_spin >= 0);
+}
+
+/* close kpoint */
+void F77_FUNC_(esh5_close_spin,ESH5_CLOSE_SPIN)()
+{
+  H5Gclose(h_spin);
+}
+
+
+/* write eigen values 
+ * @param ispin spin index
+ * @param eigval eigen values 
+ * @param nband number of bans
+ */
+void F77_FUNC_(esh5_write_eigvalues,ESH5_WRITE_EIGVALUES)(const double* eigval)
+{
+  hsize_t dim3=(hsize_t)num_bands;
+  herr_t ret=H5LTmake_dataset(h_spin,"eigenvalues",1,&dim3,H5T_NATIVE_DOUBLE,eigval);
+  H5Fflush(h_spin,H5F_SCOPE_GLOBAL);
+  //assert (ret >= 0);
+}
+
+
+
+/* write eigen value and eigen vector for (ibnd, ispin) */
+void F77_FUNC_(esh5_write_psi_g,ESH5_WRITE_PSI_G)(const int* ibnd
+    , const double* eigv, const int* ngtot
+    )
+{
+  char aname[64];
+  sprintf(aname,"state_%i/psi_g",(*ibnd)-1);
+  hsize_t dims[2];
+  dims[0] = (hsize_t)*ngtot;
+  dims[1] = 2;
+  //  fprintf(stderr, "aname = %s  ", aname);
+  //  fprintf (stderr, "  ngtot = %d\n", *ngtot);
+  herr_t ret=H5LTmake_dataset(h_spin,aname,2,dims,H5T_NATIVE_DOUBLE,eigv);
+  //assert (ret >= 0);
+}
+
+/* write eigen value and eigen vector for (ibnd, ispin) */
+void F77_FUNC_(esh5_write_psi_r,ESH5_WRITE_PSI_R)(const int* ibnd
+    , const double* eigr, const int* use_complex
+    )
+{
+  static int first_time=1;
+  //need to flag this if they are not the same
+  psi_r_is_complex=*use_complex;
+  char aname[64];
+  sprintf(aname,"state_%i/psi_r",(*ibnd)-1);
+  hsize_t dims_out=(hsize_t)(psi_r_is_complex)?4:3;
+  hsize_t dims[4],dim1=1;
+  dims[0] = num_grid[0];
+  dims[1] = num_grid[1];
+  dims[2] = num_grid[2];
+  dims[3] = 2;
+  herr_t ret=H5LTmake_dataset(h_spin,aname,dims_out,dims,H5T_NATIVE_DOUBLE,eigr);
+  if(first_time)
+  {
+    first_time=0;
+    hid_t pid=H5Dopen(h_ptcls,"psi_r_is_complex");
+    if(pid<0)
+      ret=H5LTmake_dataset(h_ptcls,"psi_r_is_complex",1,&dim1,H5T_NATIVE_INT,&psi_r_is_complex);
+    else
+      ret = H5Dwrite(pid, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,&psi_r_is_complex);
+  }
+}
+
+
+/** open density group and write its grid properties
+ * @param gint G in reduced coordinates
+ * @param ngm number of g vectors
+ * @param nr1s grid of the first direction
+ * @param nr2s grid of the second direction
+ * @param nr3s grid of the third direction
+ *
+ * The ordering of gvectors is handled by pwscf.
+ */
+void F77_FUNC_(esh5_open_density,ESH5_OPEN_DENSITY)(const int* gint
+    , const int* ngm, int *nr1s, int *nr2s, int *nr3s)
+{
+  num_grid[0]=*nr1s;
+  num_grid[1]=*nr2s;
+  num_grid[2]=*nr3s;
+  num_gvectors=*ngm;
+
+  h_density = H5Gcreate(h_ptcls,"density",0);
+  hsize_t dim3=3;
+  herr_t ret=H5LTmake_dataset(h_density,"mesh",1,&dim3,H5T_NATIVE_INT,num_grid);
+
+  // {
+  //   int *ig=(int*)malloc(3*num_gvectors*sizeof(int));
+  //   for(int i=0,i3=0; i<num_gvectors; ++i)
+  //   {
+  //     int cur=3*(igtog[i]-1);
+  //     ig[i3++]=(int)g[cur++];
+  //     ig[i3++]=(int)g[cur++];
+  //     ig[i3++]=(int)g[cur++];
+  //   }
+
+  //   hsize_t gdims[2];
+  //   gdims[0] = (hsize_t)num_gvectors; 
+  //   gdims[1] = (hsize_t)3;
+  //   ret=H5LTmake_dataset(h_density,"gvectors",2,gdims,H5T_NATIVE_INT,ig);
+  //   assert (ret >= 0);
+  //   free(ig);
+  // }
+  hsize_t gdims[2];
+  gdims[0] = (hsize_t)num_gvectors; 
+  gdims[1] = (hsize_t)3;
+  ret=H5LTmake_dataset(h_density,"gvectors",2,gdims,H5T_NATIVE_INT,gint);
+
+  hsize_t dim1=1;
+  ret=H5LTmake_dataset(h_density,"number_of_gvectors",1,
+		       &dim1,H5T_NATIVE_INT,ngm);
+}
+
+/** open density group and write its grid properties
+ * @param nr1s grid of the first direction
+ * @param nr2s grid of the second direction
+ * @param nr3s grid of the third direction
+ */
+void F77_FUNC_(esh5_open_density_r,ESH5_OPEN_DENSITY_R)(int *nr1s, int *nr2s, int *nr3s
+    )
+{
+  printf("ARE YOU GONE MAD \n");
+  num_grid[0]=*nr1s;
+  num_grid[1]=*nr2s;
+  num_grid[2]=*nr3s;
+
+  h_density = H5Gcreate(h_ptcls,"density",0);
+  hsize_t dim3=3;
+  herr_t ret=H5LTmake_dataset(h_density,"mesh",1,&dim3,H5T_NATIVE_INT,num_grid);
+}
+
+void F77_FUNC_(esh5_close_density,ESH5_CLOSE_DENSITY)()
+{
+  H5Gclose(h_density);
+}
+
+/* write eigen value and eigen vector for (ibnd, ispin) */
+void F77_FUNC_(esh5_write_density_r,ESH5_WRITE_DENSITY_R)(const int* ispin,const double* rho)
+{
+  char aname[8];
+  sprintf(aname,"spin_%i",(*ispin)-1);
+  /*hid_t h2 = H5Gcreate(h_density,aname,0);*/
+  hid_t h2 = H5Gopen(h_density,aname);
+  /* write eigenvector */
+  hsize_t dims[3];
+  for(int i=0; i<3; ++i) dims[i] = num_grid[i];
+  herr_t ret=H5LTmake_dataset(h2,"density_r",3,dims,H5T_NATIVE_DOUBLE,rho);
+  H5Gclose(h2);
+}
+
+void F77_FUNC_(esh5_write_density_g,ESH5_WRITE_DENSITY_G)
+     (const int* ispin , const double* rhog)
+{
+  char aname[8];
+  sprintf(aname,"spin_%i",(*ispin)-1);
+  /*hid_t h2 = H5Gopen(h_density,aname);*/
+  hid_t h2 = H5Gcreate(h_density,aname,0);
+  hsize_t dims_g[2];
+  dims_g[0]=num_gvectors;
+  dims_g[1]=2;
+  herr_t ret=H5LTmake_dataset(h2,"density_g",2,dims_g,H5T_NATIVE_DOUBLE,rhog);
+  H5Gclose(h2);
+}
+
+/** write basisset: number of plane waves, plane wave coefficients
+ */
+  void F77_FUNC_(esh5_write_gvectors,ESH5_WRITE_GVECTORS)
+(const int* restrict itmp, const int* restrict igwk, int* ngk_g)
+{
+
+  int ngtot=*ngk_g;
+
+  //printf("esh5_write_gvectors number_of_gvectors %d\n",ngtot);
+
+  if(ngtot>num_gvectors_max)
+  {
+    //free the space
+    if(num_gvectors_max) free(igmapped);
+    num_gvectors_max=ngtot;
+    igmapped=(int*)malloc(3*ngtot*sizeof(int));
+  }
+
+  for(int ig=0,i3=0; ig<ngtot; ++ig)
+  {
+    int j3=(igwk[ig]-1)*3;
+    igmapped[i3++]=itmp[j3++];
+    igmapped[i3++]=itmp[j3++];
+    igmapped[i3++]=itmp[j3++];
+  }
+
+  hsize_t dims[2],dim1=1;
+  dims[0] = ngtot;
+  dims[1] = 3;
+
+  //20110515: add number_of_gvectors here
+  herr_t ret=H5LTmake_dataset(h_kpoint,"number_of_gvectors",1,&dim1,H5T_NATIVE_INT,ngk_g);
+
+  //herr_t ret=H5LTmake_dataset(h_kpoint,"gvectors",2,dims,H5T_NATIVE_INT,itmp);
+  ret=H5LTmake_dataset(h_kpoint,"gvectors",2,dims,H5T_NATIVE_INT,igmapped);
+
+  /*
+  if (iteration<2)
+  {
+    int ngtot=*ngk_g;
+    //int ng=*ngtot;
+    int *igmapped=(int*)malloc(3*ngtot*sizeof(int));
+
+    for(int ig=0,i3=0; ig<ngtot; ++ig)
+    {
+      int j3=(igwk[ig]-1)*3;
+      igmapped[i3++]=itmp[j3++];
+      igmapped[i3++]=itmp[j3++];
+      igmapped[i3++]=itmp[j3++];
+    }
+    //hid_t h1 = H5Gcreate(h_file,"basis",0);
+    //hsize_t dim=1;
+    //herr_t ret=H5LTmake_dataset(h1,"num_planewaves",1,&dim,H5T_NATIVE_INT,ngtot);
+    //
+    //
+
+    hsize_t dims[2],dim1=1;
+    dims[0] = ngtot;
+    dims[1] = 3;
+
+    //20110515: add number_of_gvectors here
+    ret=H5LTmake_dataset(h_kpoint,"number_of_gvectors",1,&dim1,H5T_NATIVE_INT,ngk_g);
+
+    //herr_t ret=H5LTmake_dataset(h_kpoint,"gvectors",2,dims,H5T_NATIVE_INT,itmp);
+    herr_t ret=H5LTmake_dataset(h_kpoint,"gvectors",2,dims,H5T_NATIVE_INT,igmapped);
+    //ret=H5LTmake_dataset(h1,"planewaves",2,dims,H5T_NATIVE_DOUBLE,gcart);
+
+    free(igmapped);
+    //H5Gclose(h1);
+  }
+  */
+}
+
+void F77_FUNC_(esh5_write_gvectors_k,ESH5_WRITE_GVECTORS_K)
+(const int* restrict g_red, int* ngk_g)
+{
+  int ngtot=*ngk_g;
+
+//   printf("esh5_write_gvectors number_of_gvectors %d\n",ngtot);
+  hsize_t dims[2],dim1=1;
+  dims[0] = ngtot;
+  dims[1] = 3;
+
+  //20110515: add number_of_gvectors here
+  herr_t ret=H5LTmake_dataset(h_kpoint,"number_of_gvectors",1,&dim1,H5T_NATIVE_INT,ngk_g);
+
+  //herr_t ret=H5LTmake_dataset(h_kpoint,"gvectors",2,dims,H5T_NATIVE_INT,itmp);
+  ret=H5LTmake_dataset(h_kpoint,"gvectors",2,dims,H5T_NATIVE_INT,g_red);
+}
+
+void F77_FUNC_(esh5_write_supercell,ESH5_WRITE_SUPERCELL)(const double* lattice)
+{
+  hid_t h1 = H5Gcreate(h_file,"supercell",0);
+  hsize_t dims[]={3,3};
+  herr_t ret=H5LTmake_dataset(h1,"primitive_vectors",2,dims,H5T_NATIVE_DOUBLE,lattice);
+  H5Gclose(h1);
+}
+
+void F77_FUNC_(esh5_open_atoms,ESH5_OPEN_ATOMS)(const int* nat, const int *nspecies)
+{
+  h_ptcls = H5Gcreate(h_file,"atoms",0);
+  hsize_t dim1=1;
+  herr_t ret=H5LTmake_dataset(h_ptcls,"number_of_atoms",1,&dim1,H5T_NATIVE_INT,nat);
+  ret=H5LTmake_dataset(h_ptcls,"number_of_species",1,&dim1,H5T_NATIVE_INT,nspecies);
+  num_atoms=*nat;
+  num_species=*nspecies;
+}
+void F77_FUNC_(esh5_close_atoms,ESH5_CLOSE_ATOMS)()
+{
+  H5Gclose(h_ptcls);
+}
+
+void F77_FUNC_(esh5_write_species,ESH5_WRITE_SPECIES)(const int* itype
+    , const char* sname, const int* length
+    , const double* atomic_number, const double* valcharge)
+{
+  char aname[16];
+  sprintf(aname,"species_%i",(*itype)-1);
+  hid_t h1 = H5Gcreate(h_ptcls,aname,0);
+  hsize_t dim1=1;
+  int int_charge = (int) round(*valcharge);
+  herr_t ret=H5LTmake_dataset(h1,"valence_charge",1,&dim1,H5T_NATIVE_INT,&int_charge);
+  ret=H5LTmake_dataset(h1,"atomic_number",1,&dim1,H5T_NATIVE_INT,atomic_number);
+
+  char species_name[8];
+  memcpy(species_name,sname,*length);
+  species_name[*length] = '\0' ; 
+
+  hid_t strtype = H5Tcopy (H5T_C_S1);
+  ret = H5Tset_size (strtype, (*length)+1); /* create string of length 5 */
+  ret=H5LTmake_dataset(h1,"name",1,&dim1,strtype,species_name);
+
+  H5Gclose(h1);
+}
+
+void F77_FUNC_(esh5_write_species_ids,ESH5_WRITE_SPEICES_IDS)(const int* ids_in)
+{
+  int *ids=(int*)malloc(num_atoms*sizeof(int));
+  for(int i=0; i<num_atoms; ++i) ids[i]=ids_in[i]-1;
+  hsize_t dim1=num_atoms;
+  herr_t ret=H5LTmake_dataset(h_ptcls,"species_ids",1,&dim1,H5T_NATIVE_INT,ids);
+  free(ids);
+}
+
+void F77_FUNC_(esh5_write_positions,ESH5_WRITE_POSITIONS)(const double* r)
+{
+  hsize_t dims[2];
+  dims[0]=num_atoms;
+  dims[1]=3;
+  herr_t ret=H5LTmake_dataset(h_ptcls,"positions",2,dims,H5T_NATIVE_DOUBLE,r);
+}
+
+
+/** write basisset: number of plane waves, plane wave coefficients
+void F77_FUNC_(esh5_write_basis,ESH5_WRITE_BASIS)(const double* g, const int* igtog, const int* ngtot)
+{
+  int ng=*ngtot;
+  int *ig=(int*)malloc(3*ng*sizeof(int));
+  for(int i=0,i3=0; i<ng; i++)
+  {
+    int cur=3*(igtog[i]-1);
+    ig[i3++]=(int)g[cur++];
+    ig[i3++]=(int)g[cur++];
+    ig[i3++]=(int)g[cur++];
+  }
+
+  hid_t h_basis = H5Gcreate(h_file,"basis",0);
+  hsize_t dim=1;
+  hid_t dataspace= H5Screate_simple(1, &dim, NULL);
+  hid_t dataset= H5Dcreate(h_basis, "num_planewaves", H5T_NATIVE_INT, dataspace, H5P_DEFAULT);
+  hid_t ret = H5Dwrite(dataset, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,ngtot);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  hsize_t dims[2];
+  dims[0] = ng;
+  dims[1] = 3;
+  dataspace  = H5Screate_simple(2, dims, NULL);
+  dataset =  H5Dcreate(h_basis, "planewaves", H5T_NATIVE_INT, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,ig);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  H5Gclose(h_basis);
+
+  free(ig);
+}
+ */
+void F77_FUNC_(esh5_write_parameters,ESH5_WRITE_PARAMETERS)(
+    const int* nelec, const int* nspin, const int* nband, const int* nk,
+    const double* ecut, const double* alat, const double* at)
+{
+  hid_t h_param = H5Gcreate(h_file,"parameters",0);
+  hsize_t dim=1;
+  hid_t dataspace= H5Screate_simple(1, &dim, NULL);
+  hid_t dataset= H5Dcreate(h_param, "num_spins", H5T_NATIVE_INT, dataspace, H5P_DEFAULT);
+  hid_t ret = H5Dwrite(dataset, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,nspin);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  dataspace= H5Screate_simple(1, &dim, NULL);
+  dataset= H5Dcreate(h_param, "num_electrons", H5T_NATIVE_INT, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,nelec);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  dataspace= H5Screate_simple(1, &dim, NULL);
+  dataset= H5Dcreate(h_param, "num_bands", H5T_NATIVE_INT, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,nband);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  dataspace= H5Screate_simple(1, &dim, NULL);
+  dataset= H5Dcreate(h_param, "num_twists", H5T_NATIVE_INT, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,nk);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  int iscomplex=1;
+  dataspace= H5Screate_simple(1, &dim, NULL);
+  dataset= H5Dcreate(h_param, "complex_coefficients", H5T_NATIVE_INT, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT,&iscomplex);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  dataspace= H5Screate_simple(1, &dim, NULL);
+  dataset= H5Dcreate(h_param, "maximum_ecut", H5T_NATIVE_DOUBLE, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT,ecut);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  double lattice[9];
+  for(int i=0; i<9; i++) lattice[i]=(*alat)*at[i];
+  hsize_t dims[]={3,3};
+  dataspace  = H5Screate_simple(2, dims, NULL);
+  dataset =  H5Dcreate(h_param, "lattice", H5T_NATIVE_DOUBLE, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT,lattice);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+
+  H5Gclose(h_param);
+}
+
+///* open mainbody:eigenstates */
+//void F77_FUNC_(esh5_open_eigg,ESH5_OPEN_EIGG)()
+//{
+//  if(h_main>=0) H5Gclose(h_main);
+//  h_main = H5Gcreate(h_file,"electrons",0);
+//  //h_main = H5Gcreate(h_file,"eigenstates",0);
+//}
+//
+///* close eigenstates */
+//void F77_FUNC_(esh5_close_eigg,ESH5_CLOSE_EIGG)()
+//{
+//  if(h_main>=0) H5Gclose(h_main);
+//  h_main=-1;
+//}
+
+void F77_FUNC_(esh5_write_rho,ESH5_WRITE_RHO)(const double* rho, const double* rhog, const int* ngm)
+{
+  hid_t h1 = H5Gcreate(h_ptcls,"density",0);
+
+  hsize_t dim3=3;
+  herr_t ret=H5LTmake_dataset(h1,"mesh",1,&dim3,H5T_NATIVE_INT,num_grid);
+
+  hid_t h2 = H5Gcreate(h1,"spin_0",0);
+  /* write eigenvector */
+  hsize_t dims[3];
+  dims[0] = num_grid[0];
+  dims[1] = num_grid[1];
+  dims[2] = num_grid[2];
+
+  ret=H5LTmake_dataset(h2,"density_r",3,dims,H5T_NATIVE_DOUBLE,rho);
+  hsize_t dims_g[2];
+  dims_g[0]=*ngm;
+  dims_g[1]=2;
+  ret=H5LTmake_dataset(h2,"density_g",1,dims_g,H5T_NATIVE_DOUBLE,rhog);
+  H5Gclose(h2);
+  H5Gclose(h1);
+  /*
+  hsize_t gdims[2];
+  gdims[0]=ngm;
+  gdims[1]=2;
+  dataspace  = H5Screate_simple(2, gdims, NULL);
+  dataset =  H5Dcreate(h_file, "chargedensity_g", H5T_NATIVE_DOUBLE, dataspace, H5P_DEFAULT);
+  ret = H5Dwrite(dataset, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT,rhog);
+  H5Sclose(dataspace);
+  H5Dclose(dataset);
+  */
+
+  /* testing with paraview/vtk
+  if(is_gamma)
+  {
+    char vtkname[32];
+    sprintf(vtkname,"band%i.vtk",(*ibnd)-1);
+    FILE *vtk=fopen(vtkname,"w");
+
+    fprintf(vtk,"# vtk DataFile Version 3.0\n");
+    fprintf(vtk,"vtk output\n");
+    fprintf(vtk,"ASCII\n");
+    fprintf(vtk,"DATASET STRUCTURED_POINTS\n");
+    fprintf(vtk,"DIMENSIONS %i %i %i\n",h_ngrid[0],h_ngrid[1],h_ngrid[2]);
+    fprintf(vtk,"ORIGIN 0 0 0\n");
+    fprintf(vtk,"SPACING 1 1 1\n");
+    fprintf(vtk,"\nPOINT_DATA %i\n",h_ngridtot);
+    fprintf(vtk,"SCALARS scalars float\n");
+    fprintf(vtk,"LOOKUP_TABLE default\n");
+
+    for(int i=0,i2=0; i<h_ngridtot;i+=10)
+    { 
+      for(int j=0; j<10; j++,i2+=2) fprintf(vtk,"%12.6e ",eigr[i2]*eigr[i2]);
+      fprintf(vtk,"\n");
+    }
+    fprintf(vtk,"\n");
+    fclose(vtk);
+  }
+  */
+}
+
+void F77_FUNC_(esh5_write_rhog,ESH5_WRITE_RHOG)(const double* rhog, const int* ngm)
+{
+}
+
+
+void F77_FUNC_(esh5_join_all,ESH5_JOIN_ALL)(const char* fname, const int* length, const int* npools)
+{
+  char * hfname = ( char * ) malloc( (*length) + 1 ) ;
+  memcpy( hfname , fname , *length ) ;
+  hfname[*length] = '\0' ; 
+
+  if(h_file>=0) H5Fclose(h_file); 
+  
+  h_file = H5Fopen(hfname,H5F_ACC_RDWR,H5P_DEFAULT);
+  h_ptcls = H5Gopen(h_file,"electrons");
+  if (h_ptcls<0)
+  {
+    printf("Something is wrong %s\n", hfname);
+    return;
+  }
+  
+  //   go through each pool and copy the datasets over in the right places
+  for( int i=1;i< *npools;i++)
+  {
+    char name2[*length+10];
+    int len2=0;
+    len2 = sprintf(name2,"%s_part%u",hfname,i);
+    
+    char * othername = ( char * ) malloc( (len2) + 1 ) ;
+    memcpy( othername , name2 , len2 ) ;
+    othername[len2] = '\0' ;  
+    
+//     printf("%s %s",name2,othername);
+    
+    hid_t h_file2 = H5Fopen(othername,H5F_ACC_RDONLY,H5P_DEFAULT);
+    hid_t h_ptcls2 = H5Gopen(h_file2,"electrons");
+    
+    if(h_ptcls2 < 0)
+    {
+      printf("WHOAAA!!! No electrons?!");
+      return;
+    }
+    else
+    {
+      //     create kpoint/spin/state groups
+      for(int ik=0; ik<num_kpoints; ++ik)
+      {
+	char twistname[32];
+	sprintf(twistname,"kpoint_%i",ik);
+	
+	if (H5Lexists( h_ptcls2, twistname, H5P_DEFAULT )<=0)
+	{
+	  continue;
+	}
+	hid_t h1 = H5Gopen(h_ptcls2,twistname);
+	h_kpoint = H5Gopen(h_ptcls,twistname);
+	for(int ispin=0; ispin<num_spins; ispin++)
+	{
+	  char spinname[32];
+	  sprintf(spinname,"spin_%i",ispin);
+	  if (H5Lexists( h1, spinname, H5P_DEFAULT )<=0)
+	  {
+	    continue;
+	  }
+	  hid_t h2 = H5Gopen(h1,spinname);
+	  h_spin =  H5Gopen(h_kpoint,spinname);
+	  
+
+// 	  ocpl_id = H5Pcreate(H5P_OBJECT_COPY);
+// 	  lcpl_id = H5Pcreate(H5P_LINK_CREATE);
+// 	  
+// // 	  now we have the kpoint/spin open and can write the eigenvalues
+// 	  H5Ocopy(h2,"eigenvalues",h_spin,"eigenvalues",ocpl_id,lcpl_id);
+// 	  ret=H5LTmake_dataset(h2,"number_of_states",1,&dim1,H5T_NATIVE_INT,num_bands);
+	  for(int ib=0; ib<num_bands; ib++) 
+	  {
+	    char bandname[32];
+	    sprintf(bandname,"state_%i",ib);
+	    if (H5Lexists( h2, bandname, H5P_DEFAULT )<=0)
+	    {
+	      continue;
+	    }
+	    hid_t h3 = H5Gopen(h2,bandname);
+	    
+	    hid_t h_band = H5Gopen(h_spin,bandname);
+// 	    now we have the band open and can copy over from the _part to the .h5
+	    hid_t ocpl_id=-1;
+	    hid_t lcpl_id=-1;
+	    ocpl_id = H5Pcreate(H5P_OBJECT_COPY);
+	    lcpl_id = H5Pcreate(H5P_LINK_CREATE);
+	    
+  // 	  now we have the kpoint/spin open and can write the eigenvalues
+	    H5Ocopy(h3,"psi_g",h_band,"psi_g",ocpl_id,lcpl_id);	    
+	    
+	    H5Gclose(h3);
+	    H5Gclose(h_band);
+	  }
+	  H5Gclose(h2);
+	  H5Gclose(h_spin);
+	}
+	H5Gclose(h1);
+	H5Gclose(h_kpoint);
+      }
+      H5Gclose(h_ptcls2);
+    }
+    
+
+    if(h_file2>=0)  H5Fclose(h_file2);
+    remove(othername);
+  }
+  H5Gclose(h_ptcls);
+  if(h_file>=0) H5Fclose(h_file);
+  h_file=-1;
+  H5Eset_auto (err_func, client_data);
+}
+
+#endif
diff -W 205 -urN qe-6.3_original/clib/make.depend qe-6.3_updated/clib/make.depend
--- qe-6.3_original/clib/make.depend	2018-07-04 04:14:20.000000000 -0500
+++ qe-6.3_updated/clib/make.depend	2018-07-09 19:05:46.489517789 -0500
@@ -1,3 +1,4 @@
 md5.o : 
 md5_from_file.o : 
 memstat.o : ../include/c_defs.h
+esh5_interfaces.o : ../include/c_defs.h
diff -W 205 -urN qe-6.3_original/clib/Makefile qe-6.3_updated/clib/Makefile
--- qe-6.3_original/clib/Makefile	2018-07-04 04:14:20.000000000 -0500
+++ qe-6.3_updated/clib/Makefile	2018-07-09 19:05:46.489517789 -0500
@@ -16,14 +16,18 @@
 ptrace.o \
 sockets.o \
 qmmm_aux.o \
-qsort.o
+qsort.o \
+esh5_interfaces.o
 
 all : clib.a
 
-clib.a : $(OBJS) 
+clib.a : $(OBJS)
 	$(AR) $(ARFLAGS) $@ $?
 	$(RANLIB) $@
 
+esh5_interfaces.o : esh5_interfaces.c
+	$(CC) -std=c99 $(CFLAGS) -c $<
+
 source :
 	co -l $(OBJS:.o=.c)
 
diff -W 205 -urN qe-6.3_original/install/configure qe-6.3_updated/install/configure
--- qe-6.3_original/install/configure	2018-07-04 04:14:20.000000000 -0500
+++ qe-6.3_updated/install/configure	2018-07-09 19:05:46.493517799 -0500
@@ -9935,10 +9935,10 @@
          elif test -e $with_hdf5_path/bin/h5fc; then
              hdf5_libs=`$with_hdf5_path/bin/h5fc -show | awk -F'-L' '{$1="";$2="-L"$2; print $0}'`
          else
-          hdf5_libs="-L$with_hdf5_path/lib -lhdf5_fortran -lhdf5 -lrt -lz -ldl -lm -Wl,-rpath -Wl,$with_hdf5_path/lib"
+          hdf5_libs="-L$with_hdf5_path/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lrt -lz -ldl -lm -Wl,-rpath -Wl,$with_hdf5_path/lib"
          fi
          try_iflags="$try_iflags -I$with_hdf5_path/include"
-         try_dflags="$try_dflags -D__HDF5"
+         try_dflags="$try_dflags -D__HDF5 -DH5_USE_16_API"
       fi
 
       hdf5_line="HDF5_LIBS=$hdf5_libs"
diff -W 205 -urN qe-6.3_original/PP/src/Makefile qe-6.3_updated/PP/src/Makefile
--- qe-6.3_original/PP/src/Makefile	2018-07-04 04:14:20.000000000 -0500
+++ qe-6.3_updated/PP/src/Makefile	2018-07-09 19:05:46.493517799 -0500
@@ -63,7 +63,7 @@
       pawplot.x sumpdos.x pw2wannier90.x pw_export.x pw2gw.x \
       wannier_ham.x wannier_plot.x molecularpdos.x \
       pw2bgw.x bgw2pw.x wfck2r.x importexport_binary.x \
-      fermi_velocity.x fermi_proj.x
+      fermi_velocity.x fermi_proj.x pw2qmcpack.x
 
 
 libpp.a : $(PPOBJS) 
@@ -211,6 +211,11 @@
 		fermisurface.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
 	- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
 
+pw2qmcpack.x : pw2qmcpack.o libpp.a $(MODULES) $(LIBOBJS)
+	$(LD) $(LDFLAGS) -o $@ \
+		pw2qmcpack.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
+	- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
+
 tldeps :
 	if test -n "$(TLDEPS)" ; then \
 	( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
diff -W 205 -urN qe-6.3_original/PP/src/pw2qmcpack.f90 qe-6.3_updated/PP/src/pw2qmcpack.f90
--- qe-6.3_original/PP/src/pw2qmcpack.f90	1969-12-31 18:00:00.000000000 -0600
+++ qe-6.3_updated/PP/src/pw2qmcpack.f90	2018-07-12 18:54:47.418356212 -0500
@@ -0,0 +1,1344 @@
+!
+! Copyright (C) 2004 PWSCF group 
+! 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 : twfcollect, gamma_only
+  USE mp_world,   ONLY : world_comm, nproc
+  USE environment,ONLY : environment_start, environment_end
+  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 ( ( nproc /= nproc_file .or. nproc_pool /= nproc_pool_file) .and. .not. twfcollect)  &
+    CALL errore('pw2qmcpack', 'pw.x run with different numbers of procs and pools. &
+                             & Rerun pw2qmcpack.x with the same procs and pools as pw.x. &
+                             & Or use wf_collect=.true. in pw.x input file.',1)
+  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)
+  !
+  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_module, ONLY : evc, psic
+  use iotk_module
+  use iotk_xtox_interf
+  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, ftau
+
+  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,eigname,tmp_combo
+  CHARACTER(iotk_attlenx) :: attr
+  
+  INTEGER :: rest, nbase, basekindex, nktot
+  REAL(DP) :: xk_cryst(3)
+
+  INTEGER :: npwx_tot, igk_g;
+  
+  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
+    h5name = TRIM( prefix ) // '.pwscf.h5' // "_part"//trim(iotk_itoa(my_pool_id))
+  else
+    h5name = TRIM( prefix ) // '.pwscf.h5'
+  endif
+  eigname = "eigenstates_"//trim(iotk_itoa(nr1s))//'_'//trim(iotk_itoa(nr2s))//'_'//trim(iotk_itoa(nr3s))
+
+  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 iotk_open_write(iun, FILE=TRIM(tmp), ROOT="qmcsystem", IERR=ierr )
+
+  CALL iotk_write_attr (attr,"name","global",first=.true.)
+  CALL iotk_write_begin(iun, "simulationcell",ATTR=attr)
+  CALL iotk_write_attr (attr,"name","lattice",first=.true.)
+  CALL iotk_write_attr (attr,"units","bohr")
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+   
+  lattice_real=alat*at
+  WRITE(iun,100) lattice_real(1,1), lattice_real(2,1), lattice_real(3,1)
+  WRITE(iun,100) lattice_real(1,2), lattice_real(2,2), lattice_real(3,2)
+  WRITE(iun,100) lattice_real(1,3), lattice_real(2,3), lattice_real(3,3)
+
+  CALL esh5_write_supercell(lattice_real)
+
+  CALL iotk_write_end(iun, "parameter")
+  CALL iotk_write_attr (attr,"name","reciprocal",first=.true.)
+  CALL iotk_write_attr (attr,"units","2pi/bohr")
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+  WRITE(iun,100) bg_qmc(1,1), bg_qmc(2,1), bg_qmc(3,1)
+  WRITE(iun,100) bg_qmc(1,2), bg_qmc(2,2), bg_qmc(3,2)
+  WRITE(iun,100) bg_qmc(1,3), bg_qmc(2,3), bg_qmc(3,3)
+  CALL iotk_write_end(iun, "parameter")
+
+  CALL iotk_write_attr (attr,"name","bconds",first=.true.)
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+  WRITE(iun,'(a)') 'p p p'
+  CALL iotk_write_end(iun, "parameter")
+
+  CALL iotk_write_attr (attr,"name","LR_dim_cutoff",first=.true.)
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+  WRITE(iun,'(a)') '15'
+  CALL iotk_write_end(iun, "parameter")
+  CALL iotk_write_end(iun, "simulationcell")
+
+  ! <particleset name="ions">
+  CALL iotk_write_attr (attr,"name","ion0",first=.true.)
+  CALL iotk_write_attr (attr,"size",nat)
+  CALL iotk_write_begin(iun, "particleset",ATTR=attr)
+
+  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 iotk_write_attr (attr,"name",TRIM(atm(na)),first=.true.)
+  CALL iotk_write_begin(iun, "group",ATTR=attr)
+  ! charge
+  CALL iotk_write_attr (attr,"name","charge",first=.true.)
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+  write(iun,"(8X, F3.1)") zv(na)
+  CALL iotk_write_end(iun, "parameter")
+  ! atomic number
+  CALL iotk_write_attr (attr,"name","atomicnumber",first=.true.)
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+  write(iun,"(8X, I3)") atomic_number(TRIM(atm(na)))
+  CALL iotk_write_end(iun, "parameter")
+  !
+  CALL iotk_write_end(iun, "group")
+  ENDDO
+
+
+  ! <attrib name="ionid"/>
+  CALL iotk_write_attr (attr,"name","ionid",first=.true.)
+  CALL iotk_write_attr (attr,"datatype","stringArray")
+  CALL iotk_write_begin(iun, "attrib",ATTR=attr)
+  write(iun,'(a)') (TRIM(atm(ityp(na))),na=1,nat)
+  CALL iotk_write_end(iun, "attrib")
+
+  ! <attrib name="position"/>
+  CALL iotk_write_attr (attr,"name","position",first=.true.)
+  CALL iotk_write_attr (attr,"datatype","posArray")
+  CALL iotk_write_attr (attr,"condition","0")
+  CALL iotk_write_begin(iun, "attrib",ATTR=attr)
+  ! 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)
+  WRITE(iun,100) (tau_r(j,na),j=1,3)
+  ENDDO
+  !write(iun,100) tau
+  CALL iotk_write_end(iun, "attrib")
+  CALL iotk_write_end(iun, "particleset")
+
+  !cartesian positions
+  CALL esh5_write_positions(tau_r)
+  CALL esh5_write_species_ids(ityp)
+
+  CALL esh5_close_atoms()
+  ! </particleset>
+
+  ! <particleset name="e">
+  CALL iotk_write_attr (attr,"name","e",first=.true.)
+  CALL iotk_write_attr (attr,"random","yes")
+  CALL iotk_write_attr (attr,"random_source","ion0")
+  CALL iotk_write_begin(iun, "particleset",ATTR=attr)
+
+  ! <group name="u" size="" >
+  CALL iotk_write_attr (attr,"name","u",first=.true.)
+  CALL iotk_write_attr (attr,"size",nup)
+  CALL iotk_write_begin(iun, "group",ATTR=attr)
+  CALL iotk_write_attr (attr,"name","charge",first=.true.)
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+  write(iun,*) -1
+  CALL iotk_write_end(iun, "parameter")
+  CALL iotk_write_end(iun, "group")
+
+  ! <group name="d" size="" >
+  CALL iotk_write_attr (attr,"name","d",first=.true.)
+  CALL iotk_write_attr (attr,"size",ndown)
+  CALL iotk_write_begin(iun, "group",ATTR=attr)
+  CALL iotk_write_attr (attr,"name","charge",first=.true.)
+  CALL iotk_write_begin(iun, "parameter",ATTR=attr)
+  write(iun,*) -1
+  CALL iotk_write_end(iun, "parameter")
+  CALL iotk_write_end(iun, "group")
+  CALL iotk_write_end(iun, "particleset")
+  CALL iotk_close_write(iun)
+
+  !! close the file
+  !!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 iotk_open_write(iun, FILE=TRIM(tmp), ROOT="qmcsystem", IERR=ierr )
+     ! <wavefunction name="psi0">
+     CALL iotk_write_attr (attr,"name","psi0",first=.true.)
+     CALL iotk_write_attr (attr,"target","e")
+     CALL iotk_write_begin(iun, "wavefunction",ATTR=attr)
+       write(iun,'(a)') '<!-- Uncomment this out to use plane-wave basis functions'
+       CALL iotk_write_attr (attr,"type","PW",first=.true.)
+       CALL iotk_write_attr (attr,"href",TRIM(h5name))
+       CALL iotk_write_attr (attr,"version","1.10")
+       CALL iotk_write_begin(iun, "determinantset",ATTR=attr)
+       write(iun,'(a)') '--> '
+       CALL iotk_write_attr (attr,"type","bspline",first=.true.)
+       CALL iotk_write_attr (attr,"href",TRIM(h5name))
+       CALL iotk_write_attr (attr,"sort","1")
+       CALL iotk_write_attr (attr,"tilematrix","1 0 0 0 1 0 0 0 1")
+       CALL iotk_write_attr (attr,"twistnum","0")
+       CALL iotk_write_attr (attr,"source","ion0")
+       CALL iotk_write_attr (attr,"version","0.10")
+       CALL iotk_write_begin(iun, "determinantset",ATTR=attr)
+          CALL iotk_write_attr (attr,"ecut",ecutwfc/2,first=.true.)
+          ! basisset to overwrite cutoff to a smaller value
+          !CALL iotk_write_begin(iun, "basisset",ATTR=attr)
+          !   ! add grid to use spline on FFT grid
+          !   CALL iotk_write_attr (attr,"dir","0",first=.true.)
+          !   CALL iotk_write_attr (attr,"npts",nr1s)
+          !   CALL iotk_write_attr (attr,"closed","no")
+          !   CALL iotk_write_empty(iun, "grid",ATTR=attr)
+          !   CALL iotk_write_attr (attr,"dir","1",first=.true.)
+          !   CALL iotk_write_attr (attr,"npts",nr2s)
+          !   CALL iotk_write_attr (attr,"closed","no")
+          !   CALL iotk_write_empty(iun, "grid",ATTR=attr)
+          !   CALL iotk_write_attr (attr,"dir","2",first=.true.)
+          !   CALL iotk_write_attr (attr,"npts",nr3s)
+          !   CALL iotk_write_attr (attr,"closed","no")
+          !   CALL iotk_write_empty(iun, "grid",ATTR=attr)
+          !CALL iotk_write_end(iun, "basisset")
+          
+          !CALL iotk_write_attr (attr,"href",TRIM(h5name),first=.true.)
+          !CALL iotk_write_empty(iun, "coefficients",ATTR=attr)
+  
+          ! write the index of the twist angle
+          !!!! remove twistIndex and twistAngle
+          !using determinantset@twistnum
+          !CALL iotk_write_attr (attr,"name","twistIndex",first=.true.)
+          !CALL iotk_write_begin(iun, "h5tag",ATTR=attr)
+          !write(iun,*) ik
+          !CALL iotk_write_end(iun, "h5tag")
+
+          !CALL iotk_write_attr (attr,"name","twistAngle",first=.true.)
+          !CALL iotk_write_begin(iun, "h5tag",ATTR=attr)
+          !g_red(1)=at(1,1)*xk(1,ik+1)+at(2,1)*xk(2,ik+1)+at(3,1)*xk(3,ik+1)
+          !g_red(2)=at(1,2)*xk(1,ik+1)+at(2,2)*xk(2,ik+1)+at(3,2)*xk(3,ik+1)
+          !g_red(3)=at(1,3)*xk(1,ik+1)+at(2,3)*xk(2,ik+1)+at(3,3)*xk(3,ik+1)
+          !!write(iun,100) xk(1,ik+1),xk(2,ik+1),xk(3,ik+1)
+          !write(iun,100) g_red(1),g_red(2),g_red(3)
+          !CALL iotk_write_end(iun, "h5tag")
+          !write(iun,'(a)') '<!-- Uncomment this out for bspline wavefunctions '
+          !!CALL iotk_write_attr (attr,"name","eigenstates",first=.true.)
+          !!CALL iotk_write_begin(iun, "h5tag",ATTR=attr)
+          !!write(iun,'(a)') TRIM(eigname)
+          !!CALL iotk_write_end(iun, "h5tag")
+          !write(iun,'(a)') '--> '
+
+  
+          CALL iotk_write_begin(iun, "slaterdeterminant")
+             ! build determinant for up electrons
+             CALL iotk_write_attr (attr,"id","updet",first=.true.)
+             CALL iotk_write_attr (attr,"size",nup)
+             CALL iotk_write_begin(iun, "determinant",ATTR=attr)
+                CALL iotk_write_attr (attr,"mode","ground",first=.true.)
+                CALL iotk_write_attr (attr,"spindataset",0)
+                CALL iotk_write_begin(iun, "occupation",ATTR=attr)
+                CALL iotk_write_end(iun, "occupation")
+             CALL iotk_write_end(iun, "determinant")
+  
+             ! build determinant for down electrons
+             CALL iotk_write_attr (attr,"id","downdet",first=.true.)
+             CALL iotk_write_attr (attr,"size",ndown)
+             IF( lsda ) CALL iotk_write_attr (attr,"ref","updet")
+             CALL iotk_write_begin(iun, "determinant",ATTR=attr)
+               CALL iotk_write_attr (attr,"mode","ground",first=.true.)
+               IF( lsda ) THEN
+                 CALL iotk_write_attr (attr,"spindataset",1)
+               ELSE
+                 CALL iotk_write_attr (attr,"spindataset",0)
+               ENDIF
+               CALL iotk_write_begin(iun, "occupation",ATTR=attr)
+               CALL iotk_write_end(iun, "occupation")
+             CALL iotk_write_end(iun, "determinant")
+          CALL iotk_write_end(iun, "slaterdeterminant")
+  
+       CALL iotk_write_end(iun, "determinantset")
+
+       !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+       ! two-body jastro
+       !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+       CALL iotk_write_attr (attr,"name","J2",first=.true.)
+       CALL iotk_write_attr (attr,"type","Two-Body");
+       CALL iotk_write_attr (attr,"function","Bspline");
+       CALL iotk_write_attr (attr,"print","yes");
+       CALL iotk_write_begin(iun, "jastrow",ATTR=attr)
+
+         ! for uu
+         CALL iotk_write_attr (attr,"speciesA","u",first=.true.)
+         CALL iotk_write_attr (attr,"speciesB","u")
+         !CALL iotk_write_attr (attr,"rcut","10")
+         CALL iotk_write_attr (attr,"size","8")
+         CALL iotk_write_begin(iun, "correlation",ATTR=attr)
+           CALL iotk_write_attr (attr,"id","uu",first=.true.)
+           CALL iotk_write_attr (attr,"type","Array")
+           CALL iotk_write_begin(iun, "coefficients",ATTR=attr)
+           write(iun,*) "0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0"
+           CALL iotk_write_end(iun, "coefficients")
+         CALL iotk_write_end(iun, "correlation")
+
+         ! for ud
+         CALL iotk_write_attr (attr,"speciesA","u",first=.true.)
+         CALL iotk_write_attr (attr,"speciesB","d")
+         !CALL iotk_write_attr (attr,"rcut","10")
+         CALL iotk_write_attr (attr,"size","8")
+         CALL iotk_write_begin(iun, "correlation",ATTR=attr)
+           CALL iotk_write_attr (attr,"id","ud",first=.true.)
+           CALL iotk_write_attr (attr,"type","Array")
+           CALL iotk_write_begin(iun, "coefficients",ATTR=attr)
+           write(iun,*) "0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0"
+           CALL iotk_write_end(iun, "coefficients")
+         CALL iotk_write_end(iun, "correlation")
+
+       CALL iotk_write_end(iun, "jastrow")
+
+       !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+       ! one-body jastro
+       !!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+       CALL iotk_write_attr (attr,"name","J1",first=.true.)
+       CALL iotk_write_attr (attr,"type","One-Body");
+       CALL iotk_write_attr (attr,"function","Bspline");
+       CALL iotk_write_attr (attr,"source","ion0");
+       CALL iotk_write_attr (attr,"print","yes");
+       CALL iotk_write_begin(iun, "jastrow",ATTR=attr)
+
+       DO na=1,ntyp
+         tmp=TRIM(atm(na))
+         tmp_combo='e'//TRIM(atm(na))
+
+         !h5len=LEN_TRIM(tmp)
+         CALL iotk_write_attr (attr,"elementType",TRIM(tmp),first=.true.)
+         !CALL iotk_write_attr (attr,"rcut","10")
+         CALL iotk_write_attr (attr,"size","8")
+         CALL iotk_write_begin(iun, "correlation",ATTR=attr)
+
+         CALL iotk_write_attr (attr,"id",TRIM(tmp_combo),first=.true.)
+         CALL iotk_write_attr (attr,"type","Array")
+         CALL iotk_write_begin(iun, "coefficients",ATTR=attr)
+         write(iun,*) "0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0"
+         CALL iotk_write_end(iun, "coefficients")
+         CALL iotk_write_end(iun, "correlation")
+       ENDDO
+       CALL iotk_write_end(iun, "jastrow")
+     
+     CALL iotk_write_end(iun, "wavefunction")
+  
+     CALL iotk_close_write(iun)
+  !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
+    ALLOCATE(psitr(nxxs))
+    IF(nproc_pool > 1) ALLOCATE(tmp_psic(nxxs))
+  endif
+
+!   if(ionode) print *,'PW2QMCPACK npw=',npw,'ngtot=',ngtot
+  ! open real-space wavefunction on FFT grid
+  !!CALL esh5_open_eigr(nr1s,nr2s,nr3s)
+  !DO ik = 1, nk
+  
+  CALL start_clock ( 'big_loop' )
+  if(nks .eq. 1) then ! treat 1 kpoint specially
+    if(pool_ionode) write(*,"(A,I8,A)") '     k pool ', my_pool_id, ' has only 1 Kpoint. Bypass everything '
+    ik=1
+    basekindex = ik + nbase
+    if (basekindex > nktot) then
+      basekindex = basekindex - nktot
+      ispin=2
+    else
+      ispin=1
+    endif
+    if(debug) write(6,*) "     starting davcio!"
+    CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
+    if(debug) write(6,*) "     davcio ends!"
+    if(pool_ionode) CALL esh5_open_kpoint(basekindex)
+    if(pool_ionode) CALL esh5_open_spin(ispin)
+    DO ibnd = 1, nbnd
+      eigpacked(:)=(0.d0,0.d0)
+      eigpacked(igtomin(ig_l2g(igk_k(1:npw,ik))))=evc(1:npw,ibnd)
+      IF (debug) CALL check_norm(npw, evc(1,ibnd), .true., jks, ibnd, "before collection")
+      if (debug) write(6,"(A,1I5)") "     collecting band ", ibnd
+      CALL mp_sum ( eigpacked , intra_pool_comm )
+      if (debug) write(6,"(A,1I5)") "        writing band ", ibnd
+      if (pool_ionode) THEN
+        CALL check_norm(ngtot, eigpacked, .false., jks, ibnd, "after collection before writing")
+        CALL esh5_write_psi_g(ibnd,eigpacked,ngtot)
+      ENDIF
+    enddo
+    if(pool_ionode) CALL esh5_close_spin()
+    if(pool_ionode) CALL esh5_close_kpoint() 
+  else ! nk .neq. 1
+    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)
+     isym = sym_list(jks)
+
+     if(expand_kp) then
+        call generate_symmetry_rotation(isym)
+     endif
+
+     if(pool_ionode) CALL esh5_open_kpoint(jks)
+
+!      if(ionode) print *,'PW2QMCPACK ik,iks=',ik,iks
+
+!      DO ispin = 1, nspin 
+!         ikk = ik + nk*(ispin-1)
+!       if (lsda) then
+!         ispin = isk(ik)
+!       else
+!         ispin=1
+!       endif
+
+        !!! MAM: This could be outside the num_irrep group is ispin = 1,
+        !!!      can I switch the order of esh5_open_spin and
+        !!!      esh5_open_kpoint??? 
+        CALL gk_sort (xk (1:3, ik), ngm, g, ecutwfc / tpiba2, npw, igk_k(:,ik), g2kin)
+        CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
+        CALL gk_sort (xk_full_list (1:3, jks), ngm, g, ecutwfc / tpiba2, npw_sym, igk_sym, g2kin_sym)
+        if(npw .ne. npw_sym )  then
+          write(*,*) 'Warning!!!: npw != npw_sym: ',npw,npw_sym
+        endif 
+
+        if(pool_ionode) CALL esh5_open_spin(ispin)
+
+        DO ibnd = 1, nbnd !!transform G to R
+
+! I should be able to do the rotation directly in G space, 
+! but for now I'm doing it like this
+           IF(expand_kp) then
+             psic(:)=(0.d0,0.d0)
+             psitr(:)=(0.d0,0.d0)
+             tmp_evc(:) = (0.d0,0.d0) 
+             IF(nproc_pool > 1) THEN
+               ! 
+               psic(dffts%nl(ig_l2g(igk_k(1:npw,ik))))=evc(1:npw,ibnd)
+               
+!                call errore ('pw2qmcpack','parallel version not fully implemented.',2)
+               if(gamma_only) then
+                      call errore ('pw2qmcpack','problems with gamma_only, not fully implemented.',2)
+               endif
+               !
+               CALL invfft ('Wave', psic, dffts)
+               !
+!               call cgather_smooth(psic,psitr)
+               call gather_grid(dffts,psic,psitr)
+               tmp_psic(1:nxxs) = psitr(rir(1:nxxs))
+!               call cscatter_smooth(tmp_psic,psic)
+               call scatter_grid(dffts,tmp_psic,psic)
+               !
+               ! at this point, I have the rotated orbital in real space, might
+               ! want to keep it stored somewhere for later use if write_psir 
+               ! 
+               CALL fwfft ('Wave', psic, dffts)
+               !
+               tmp_evc(1:npw_sym)=psic(dffts%nl(ig_l2g(igk_sym(1:npw_sym))))
+               ! 
+             ELSE ! nproc_pool <= 1
+               ! 
+               psic(dffts%nl(ig_l2g(igk_k(1:npw,ik))))=evc(1:npw,ibnd)
+               if(gamma_only) then
+                      call errore ('pw2qmcpack','problems with gamma_only, not fully implemented.',2)
+               endif
+               !
+               CALL invfft ('Wave', psic, dffts)
+               !
+               psitr(1:nxxs) = psic(rir(1:nxxs))
+               ! temporary hack to see if I have problems with inversion
+               ! symmetry
+               if(isym.lt.0 .AND. iks.gt.1 .AND. abs(isym).eq.abs(sym_list(xkfull_index(basekindex,iks-1)))   ) then  
+                 psitr(1:nxxs) = CONJG(psitr(1:nxxs)) 
+               endif
+               !psitr(:) = psic(:)
+               !
+               CALL fwfft ('Wave', psitr, dffts)
+               !
+               tmp_evc(1:npw_sym)=psitr(dffts%nl(ig_l2g(igk_sym(1:npw_sym))))
+               ! 
+             ENDIF ! nprocpool 
+
+             !mapping is different with expand_kp, revert to the slow method
+             DO ig=1, ngtot
+             ! now for all G vectors find the PW coefficient for this k-point
+             found = .FALSE.
+             !!! MMORALES: This is very inefficient, create a mapping in the beggining from g
+             !!!           to the g grid used in qmcpack, and just set to -1 the elements
+             !!!           outside the cutoff
+               DO ig7 = 1, npw_sym
+                 IF( ig_l2g(igk_sym(ig7)) == igtog(ig) )THEN
+                   !!! FIX FIX FIX, In parallel, this is completely incorrect since each proc only
+                   !has limited data, you have to do a sum reduce at the very end to the head node 
+                   eigpacked(ig)=tmp_evc(ig7)
+                   found = .TRUE.
+                   GOTO 18
+                 ENDIF
+               ENDDO ! ig7
+             ! if can't find the coefficient this is zero
+             18            IF( .NOT. found ) eigpacked(ig)=(0.d0,0.d0)
+             ENDDO ! ig
+           ELSE ! expandkp = false
+             !
+             !tmp_evc(:) = evc(:,ibnd)
+             eigpacked(:)=(0.d0,0.d0)
+             eigpacked(igtomin(ig_l2g(igk_k(1:npw,ik))))=evc(1:npw,ibnd)
+             IF (debug) CALL check_norm(npw, evc(1,ibnd), .true., jks, ibnd, "before collection")
+             !
+           ENDIF ! expandkp
+
+           CALL mp_sum ( eigpacked , intra_pool_comm )
+           if (pool_ionode) THEN
+             CALL check_norm(ngtot, eigpacked, .false., jks, ibnd, "after collection before writing")
+             CALL esh5_write_psi_g(ibnd,eigpacked,ngtot)
+           ENDIF
+
+           IF (write_psir) THEN
+              psic(:)=(0.d0,0.d0)
+              psic(dffts%nl(ig_l2g(igk_sym(1:npw_sym))))=tmp_evc(1:npw_sym)
+              if(gamma_only) psic(dffts%nlm(ig_l2g(igk_sym(1:npw_sym)))) = CONJG(tmp_evc(1:npw_sym))
+              !
+              CALL invfft ('Wave', psic, dffts)
+              !
+              IF(nproc_pool > 1) THEN
+                ! 
+                tmp_psic=psic
+!                call cgather_smooth(psic,tmp_psic)
+                call gather_grid(dffts,psic,tmp_psic)
+                psiCptr => tmp_psic
+                ! 
+              ELSE
+                ! 
+                psiCptr => psic
+                ! 
+              ENDIF
+              !
+              IF(save_complex .eq. 1) THEN
+                 !
+                   !psic(:)=psic(:)/omega
+                   ii=1
+                   DO igx=1,nr1s
+                      DO igy=0,nr2s-1
+                         DO igz=0,nr3s-1
+                            psitr(ii)=psiCptr(igx+nr1s*(igy+igz*nr2s))/omega
+                            ii=ii+1
+                         ENDDO
+                      ENDDO
+                   ENDDO
+                   if(pool_ionode) CALL esh5_write_psi_r(ibnd,psitr,save_complex)
+                 !
+              ELSE
+                 !
+                   ii=1
+                   DO igx=1,nr1s
+                      DO igy=0,nr2s-1
+                         DO igz=0,nr3s-1
+                            psireal(ii)=real(psiCptr(igx+nr1s*(igy+igz*nr2s)))/omega
+                            ii=ii+1
+                         ENDDO
+                      ENDDO
+                   ENDDO
+                   if(pool_ionode) CALL esh5_write_psi_r(ibnd,psireal,save_complex)
+                 !
+              ENDIF
+           ENDIF ! write_psir
+           !! conversion and output complete for each band
+        ENDDO ! ibnd
+        if(pool_ionode) CALL esh5_close_spin()
+!      ENDDO
+     if(pool_ionode) CALL esh5_close_kpoint()
+   ENDDO ! iks
+  ENDDO ! ik
+
+endif ! nk
+CALL stop_clock( 'big_loop' )
+#endif
+  ! write charge density
+  ! ignore spin for the time being
+  !CALL esh5_write_rho(rho,rhog(1,1),ngm)
+
+#if defined(__HDF5) || defined(__HDF5_C)
+  CALL start_clock( 'write_h5' )
+  if(ionode) then
+    CALL esh5_open_density(gint_den,ngm_g,nr1s,nr2s,nr3s)
+    DO ispin = 1, nspin
+       CALL esh5_write_density_g(ispin,den_g_global(1,ispin))
+    ENDDO
+    CALL esh5_close_density()
+  endif 
+   
+  if(pool_ionode) CALL esh5_close_electrons()
+  if(pool_ionode) CALL esh5_close_file()
+
+  CALL mp_barrier( intra_image_comm )
+  CALL stop_clock( 'write_h5' )
+!     glue h5 together
+  CALL start_clock( 'glue_h5' )
+  if(ionode) then
+    if(npool>1) then
+      h5name = TRIM( prefix ) // '.pwscf.h5'
+      tmp = TRIM( tmp_dir )//TRIM( h5name )
+      h5len = LEN_TRIM(tmp)
+      call esh5_join_all(tmp,h5len,npool)
+    endif
+  endif
+  CALL stop_clock( 'glue_h5' )
+#endif
+
+  IF( ALLOCATED(igtog) ) DEALLOCATE (igtog)
+  IF( ALLOCATED(igtomin) ) DEALLOCATE (igtomin)
+  IF( ALLOCATED(indx) ) DEALLOCATE (indx)
+  IF( ALLOCATED(eigpacked) ) DEALLOCATE (eigpacked)
+  !IF( ALLOCATED(g_qmc) ) DEALLOCATE (g_qmc)
+  !IF( ALLOCATED(g_cart) ) DEALLOCATE (g_cart)
+  IF( ALLOCATED(psireal) ) DEALLOCATE (psireal)
+  IF( ALLOCATED(psitr) ) DEALLOCATE (psitr)
+  IF( ALLOCATED(tmp_psic) ) DEALLOCATE (tmp_psic)
+  IF( ALLOCATED(num_irrep) ) DEALLOCATE (num_irrep)
+  IF( ALLOCATED(xkfull_index) ) DEALLOCATE (xkfull_index)
+  IF( ALLOCATED(sym_list) ) DEALLOCATE (sym_list)
+  IF( ALLOCATED(xk_full_list) ) DEALLOCATE (xk_full_list)
+  IF( ALLOCATED(rir) ) DEALLOCATE (rir)
+  IF( ALLOCATED(igk_sym) ) DEALLOCATE (igk_sym)
+  IF( ALLOCATED(g2kin_sym) ) DEALLOCATE (g2kin_sym)
+  !DEALLOCATE (phase)
+
+  CONTAINS
+
+  SUBROUTINE generate_symmetry_equivalent_list()
+  ! 
+  ! Code taken mostly from PW/exx.f90
+  !
+  !------------------------------------------------------------------------
+  !
+  USE kinds, ONLY: DP
+  USE cell_base,  ONLY : at
+  USE lsda_mod,   ONLY : nspin
+  USE klist,      ONLY : xk
+  USE io_global,  ONLY : stdout, ionode
+  !
+  USE klist,      ONLY : nkstot
+  USE io_global,            ONLY : stdout
+  USE wvfct,                ONLY : nbnd, npwx, npw, wg, et
+  USE klist,                ONLY : wk, ngk, nks
+  USE symm_base,            ONLY : nsym, s, ftau
+  USE lsda_mod,             ONLY: lsda
+  use fft_base,             ONLY : dffts
+!  use fft_interfaces,       ONLY : invfft
+
+  !
+  IMPLICIT NONE
+  !
+  integer       :: is, ik, ikq, iq, ns ,  nktot
+  logical       :: xk_not_found
+  real (DP)     :: sxk(3), dxk(3), xk_cryst(3), xkk_cryst(3)
+  logical :: exst
+  REAL (DP)         :: eps =1.d-8
+
+  !
+  ! find all k-points equivalent by symmetry to the points in the k-list
+  !
+   
+  if(lsda)then
+    nktot=nkstot/2
+  else
+    nktot=nkstot
+  endif
+  
+  nkfull = 0
+  do ik =1, nktot
+    !
+    num_irrep(ik) = 0 
+    !
+    ! isym=1 is the identity
+    do is=1,nsym
+        xk_cryst(:) = at(1,:)*xk(1,ik) + at(2,:)*xk(2,ik) + at(3,:)*xk(3,ik)
+        sxk(:) = s(:,1,is)*xk_cryst(1) + &
+                 s(:,2,is)*xk_cryst(2) + &
+                 s(:,3,is)*xk_cryst(3)
+        ! add sxk to the auxiliary list if it is not already present
+        xk_not_found = .true.
+        do ikq=1, nkfull 
+           if (xk_not_found ) then
+              dxk(:) = sxk(:)-xk_full_list(:,ikq) - nint(sxk(:)-xk_full_list(:,ikq))
+              if ( abs(dxk(1)).le.eps .and. &
+                   abs(dxk(2)).le.eps .and. &
+                   abs(dxk(3)).le.eps ) xk_not_found = .false.
+           end if
+        end do
+        if (xk_not_found) then
+           nkfull = nkfull + 1
+           num_irrep(ik) = num_irrep(ik) + 1
+           xkfull_index(ik,num_irrep(ik)) = nkfull
+           xk_full_list(:,nkfull) = sxk(:)
+           sym_list(nkfull) = is  
+        end if
+
+        sxk(:) = - sxk(:)
+        xk_not_found = .true.
+        do ikq=1, nkfull 
+           if (xk_not_found ) then
+              dxk(:) = sxk(:)-xk_full_list(:,ikq) - nint(sxk(:)-xk_full_list(:,ikq))
+              if ( abs(dxk(1)).le.eps .and. &
+                   abs(dxk(2)).le.eps .and. &
+                   abs(dxk(3)).le.eps ) xk_not_found = .false.
+           end if
+        end do
+        if (xk_not_found) then
+           nkfull = nkfull + 1
+           num_irrep(ik) = num_irrep(ik) + 1
+           xkfull_index(ik,num_irrep(ik)) = nkfull
+           xk_full_list(:,nkfull) = sxk(:)
+           sym_list(nkfull) = -is
+        end if
+
+     end do
+  end do
+  !
+  ! transform kp list to cartesian again
+  do ik=1,nkfull
+    dxk(:) = bg(:,1)*xk_full_list(1,ik) + &
+             bg(:,2)*xk_full_list(2,ik) + &
+             bg(:,3)*xk_full_list(3,ik)
+    xk_full_list(:,ik) = dxk(:)
+  enddo
+  !
+!   if(ionode) then
+!     print *,'Symmetry Inequivalent list of k-points:'
+!     print *,'Total number: ',nkstot
+!     do ik =1, nkstot
+!       WRITE(*,'(i6,3(1x,f20.15))') ik, xk(1:3,ik) 
+!     enddo
+!     print *,'Full list of k-points (crystal):'
+!     print *,'Total number of k-points: ',nkfull
+!     print *,'IRREP, N, SYM-ID, KP: '
+!     do ik =1, nkstot
+!       do ns=1,num_irrep(ik)
+!         WRITE(*,'(i6,i6,i6,3(1x,f20.15))') ik,ns,sym_list(xkfull_index(ik,ns)) & 
+!          ,xk_full_list(1:3,xkfull_index(ik,ns))
+!       enddo
+!     enddo
+!   endif
+  !
+  ! check symm operations
+  !
+!   do ikq =1,nkfull
+!     is = abs(sym_list(ikq))
+!     if ( mod (s (2, 1, is) * dffts%nr1, dffts%nr2) .ne.0 .or. &
+!        mod (s (3, 1, is) * dffts%nr1, dffts%nr3) .ne.0 .or. &
+!        mod (s (1, 2, is) * dffts%nr2, dffts%nr1) .ne.0 .or. &
+!        mod (s (3, 2, is) * dffts%nr2, dffts%nr3) .ne.0 .or. &
+!        mod (s (1, 3, is) * dffts%nr3, dffts%nr1) .ne.0 .or. &
+!        mod (s (2, 3, is) * dffts%nr3, dffts%nr2) .ne.0 ) then
+!      call errore ('generate_symmetry_equivalent_list',' problems with grid',is)
+!     end if
+!   end do
+
+  END SUBROUTINE generate_symmetry_equivalent_list 
+  !
+  SUBROUTINE generate_symmetry_rotation(is0) 
+  USE kinds, ONLY: DP
+  USE klist,      ONLY : xk
+  USE io_global,  ONLY : stdout, ionode
+  !
+  USE io_global,            ONLY : stdout
+  USE symm_base,            ONLY : nsym, s, ftau
+  use fft_base,             ONLY : dffts
+
+  !
+  IMPLICIT NONE
+  !
+  integer, intent(in)  :: is0
+  !
+  integer       :: i,j,k, ir, ri, rj, rk, is
+  logical :: exst
+  REAL (DP)         :: eps =1.d-6
+
+  !
+  do ir=1, nxxs
+    rir(ir) = ir
+  end do
+  is = abs(is0)
+  do k = 1, dffts%nr3
+   do j = 1, dffts%nr2
+    do i = 1, dffts%nr1
+      call ruotaijk (s(1,1,is), ftau(1,is), i, j, k, &
+              dffts%nr1,dffts%nr2,dffts%nr3, ri, rj , rk )
+      ir =   i + ( j-1)*dffts%nr1x + ( k-1)*dffts%nr1x*dffts%nr2x
+      rir(ir) = ri + (rj-1)*dffts%nr1x + (rk-1)*dffts%nr1x*dffts%nr2x
+    end do
+   end do
+  end do
+  !
+  END SUBROUTINE generate_symmetry_rotation 
+  !
+END SUBROUTINE compute_qmcpack