Updates

install/build.ninja

@@ -4,14 +4,11 @@
 ######
 
 URL_OPAM  ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
-URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.6.7.tar.gz"
+URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
-URL_EZFIO ="https://gitlab.com/scemama/EZFIO/-/archive/v1.3.3/EZFIO-v1.3.3.tar.gz"
+URL_EZFIO ="https://github.com/scemama/EZFIO/archive/v1.3.2.tar.gz"
-#URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
 
-URL_ZMQ   ="http://download.zeromq.org/zeromq-4.1.4.tar.gz"
+URL_ZMQ   ="http://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
-URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/4.1.4.tar.gz"
+URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
-#URL_ZMQ   ="https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz"
-#URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
 
 # Rules
 #######
@@ -52,7 +49,6 @@ build _build/irpf90.ok ../bin/irpman ../bin/irpf90: install | Downloads/irpf90.t
   target = irpf90
   descr = IRPF90
 
-#build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz 
 build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz 
   target = zmq
   descr = ZeroMQ

install/scripts/install_f77_zmq.sh

@@ -15,8 +15,7 @@ function _install()
   cd - 
   rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
   cp "${BUILD}"/libf77zmq.{a,so} ../lib/ 
-  cp "${BUILD}"/f77_zmq.h ../src/ZMQ/ 
+  cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
-#  cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
   return 0
 }
 

install/scripts/install_zmq.sh

@@ -10,20 +10,11 @@ function _install()
   set -e
   set -u
   cd "${BUILD}"
-  ./autogen.sh
+  rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION} 
-  ./configure --without-libsodium --prefix=${QMCCHEM_PATH} --disable-libunwind
+  ./configure --without-libsodium --enable-libunwind=no --prefix="${QMCCHEM_PATH}"
   make -j 8
   make install
   cd - 
-  rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION} 
- cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ 
- cp "${BUILD}"/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION	
-#  cp "${BUILD}"/src/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ 
-#  cp "${BUILD}"/src/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
-  cp "${BUILD}"/include/{zmq,zmq_utils}.h "${QMCCHEM_PATH}"/lib/
-  cd "${QMCCHEM_PATH}"/lib
-  ln libzmq.so.$LIBVERSION libzmq.so || cp libzmq.so.$LIBVERSION libzmq.so
-  cd -
   return 0
 }
 

ocaml/.merlin

@@ -1,3 +1,3 @@
-PKG core cryptokit str ZMQ
+PKG core cryptokit str zmq
 S .
 

ocaml/Qmcchem_config.ml

@@ -83,7 +83,7 @@ let hostname = lazy (
   try
     Unix.gethostname ()
   with
-  | _ -> "localhost"
+  | _ -> "127.0.0.1"
 )
 
 

ocaml/Qmcchem_run.ml

@@ -35,7 +35,7 @@ let full_run ?(start_dataserver=true) ezfio_filename  =
   if (start_dataserver) then
     begin
       (* Reset socket address in EZFIO *)
-      Ezfio.set_simulation_http_server "tcp://localhost:65534";
+      Ezfio.set_simulation_http_server "tcp://127.0.0.1:65534";
 
 
       (* Start the data server *)

src/SAMPLING/pdmc_step.irp.f

@@ -10,7 +10,7 @@ t = """
 &BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk_kahan $D2 ]
  implicit none
  BEGIN_DOC  
-! pdMC averages of $X. Computed in E_loc_pdmc_block_walk
+ ! PDMC averages of $X. Computed in E_loc_pdmc_block_walk
  END_DOC
  $X_pdmc_block_walk = 0.d0
  $X_pdmc_block_walk_kahan = 0.d0
@@ -34,7 +34,7 @@ END_SHELL
 
  BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk              ]
 &BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk            ]
-&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan, (3) ]
+&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan  , (3) ]
 &BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk_kahan, (3) ]
  implicit none
  include '../types.F'

src/SAMPLING/reconfigure.irp.f

@@ -11,7 +11,6 @@ subroutine reconfigure(ipos,w)
   
   tmp = 0.d0
   do k=1,walk_num
-    ipos(k) = k
     tmp = tmp + w(k)
   enddo
   dwalk_num = dble(walk_num)/tmp

src/SAMPLING/srmc_step.irp.f

@@ -297,6 +297,10 @@ END_SHELL
 ! Reconfiguration
   integer :: ipos(walk_num)
 
+  do k=1,walk_num
+    ipos(k) = k
+  enddo
+  call dsort(srmc_weight,ipos,walk_num)
   call reconfigure(ipos,srmc_weight)
    
   do k=1,walk_num

src/SAMPLING/vmc_step.irp.f

@@ -152,7 +152,6 @@ END_SHELL
 
  double precision               :: factor
  factor = 1.d0/block_weight
- SOFT_TOUCH block_weight
 BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
@@ -165,7 +164,7 @@ for p in properties:
  print  t.replace("$X",p[1])
 END_SHELL
 
- SOFT_TOUCH elec_coord_full 
+ SOFT_TOUCH elec_coord_full block_weight
 
 END_PROVIDER
 

src/TOOLS/random.irp.f

@@ -3,24 +3,24 @@ double precision function qmc_ranf()
 ! generators', Math. of Comput., 68, 261-269.
  implicit none
  integer*8 :: b(2)
- b(1) = ISHFT( IEOR( ISHFT(seed(1),1), seed(1)), -53)
+ b(1) = SHIFTR( IEOR( ISHFT(seed(1),1), seed(1)), 53)
- b(2) = ISHFT( IAND(seed(1),-2_8), 10)
+ b(2) = SHIFTL( IAND(seed(1),-2_8), 10)
  seed(1) = IEOR( b(2), b(1))
 
- b(1) = ISHFT( IEOR( ISHFT(seed(2),24), seed(2)), -50)
+ b(1) = SHIFTR( IEOR( ISHFT(seed(2),24), seed(2)), 50)
- b(2) = ISHFT( IAND(seed(2),-512_8), 5)
+ b(2) = SHIFTL( IAND(seed(2),-512_8), 5)
  seed(2) = IEOR( b(2), b(1))
 
- b(1) = ISHFT( IEOR( ISHFT(seed(3),3), seed(3)), -23)
+ b(1) = SHIFTR( IEOR( ISHFT(seed(3),3), seed(3)), 23)
- b(2) = ISHFT( IAND(seed(3),-4096_8), 29)
+ b(2) = SHIFTL( IAND(seed(3),-4096_8), 29)
  seed(3) = IEOR( b(2), b(1))
 
- b(1) = ISHFT( IEOR( ISHFT(seed(4),5), seed(4)), -24)
+ b(1) = SHIFTR( IEOR( ISHFT(seed(4),5), seed(4)), 24)
- b(2) = ISHFT( IAND(seed(4),-131072_8), 23)
+ b(2) = SHIFTL( IAND(seed(4),-131072_8), 23)
  seed(4) = IEOR( b(2), b(1))
 
- b(1) = ISHFT( IEOR( ISHFT(seed(5),3), seed(5)), -33)
+ b(1) = SHIFTR( IEOR( ISHFT(seed(5),3), seed(5)), 33)
- b(2) = ISHFT( IAND(seed(5),-8388608_8), 8)
+ b(2) = SHIFTL( IAND(seed(5),-8388608_8), 8)
  seed(5) = IEOR( b(2), b(1))
 
  qmc_ranf = IEOR( IEOR( IEOR( IEOR(seed(1),seed(2)), seed(3)), &
@@ -54,7 +54,7 @@ BEGIN_PROVIDER  [ integer*8, seed, (5) ]
   double precision               :: r
   integer*8                      :: pid8
   read(current_PID,*) pid8
-  pid8 = iand( ishft(pid8, 32), pid8)
+  pid8 = iand( shiftl(pid8, 32), pid8)
   do i=1,12
     clock(i) = i
   enddo
@@ -65,7 +65,7 @@ BEGIN_PROVIDER  [ integer*8, seed, (5) ]
     seed(i) = (r-0.5d0)*huge(1_8)
     seed(i) = ieor( seed(i), pid8)
     do j=1,16
-      seed(i) = ishft(seed(i),1)+1
+      seed(i) = shiftl(seed(i),1)+1
     enddo
   enddo
 

src/TOOLS/sort.irp.f

@@ -54,7 +54,7 @@ BEGIN_TEMPLATE
       endif
     endif
     i=l
-    j = ishft(l,1)
+    j = shiftl(l,1)
     do while (j<k)
      if ( x(j) < x(j+1) ) then
        j=j+1
@@ -63,7 +63,7 @@ BEGIN_TEMPLATE
        x(i) = x(j)
        iorder(i) = iorder(j)
        i = j
-       j = ishft(j,1)
+       j = shiftl(j,1)
      else
        j = k+1
      endif
@@ -73,7 +73,7 @@ BEGIN_TEMPLATE
        x(i) = x(j)
        iorder(i) = iorder(j)
        i = j
-       j = ishft(j,1)
+       j = shiftl(j,1)
      else
        j = k+1
      endif

src/det.irp.f

@@ -1188,7 +1188,7 @@ END_PROVIDER
 
     ddet = 0.d0
     
-    if (n_to_do < ishft(elec_alpha_num,1)) then
+    if (n_to_do < shiftl(elec_alpha_num,1)) then
 
       do while ( n_to_do > 0 )
         ddet = det_alpha_value_curr
@@ -1297,7 +1297,7 @@ END_PROVIDER
     enddo
     
     ddet = 0.d0
-    if (n_to_do < ishft(elec_beta_num,1)) then
+    if (n_to_do < shiftl(elec_beta_num,1)) then
 
       do while ( n_to_do > 0 )
         ddet = det_beta_value_curr
@@ -1509,7 +1509,7 @@ END_PROVIDER
   DaC = 0.d0
   CDb = 0.d0
 
-  if (det_num < ishft(det_alpha_num*det_beta_num,-2)) then
+  if (det_num < shiftr(det_alpha_num*det_beta_num,2)) then
 
     det_num4 = iand(det_num,not(3))
     !DIR$ VECTOR ALIGNED

src/mo.irp.f

@@ -718,8 +718,8 @@ subroutine sparse_full_mv(A,LDA,                                     &
     C5(j) = 0.
   enddo
 
-  kmax2 = ishft(indices(0),-2)
+  kmax2 = shiftr(indices(0),2)
-  kmax2 = ishft(kmax2,2)
+  kmax2 = shiftl(kmax2,2)
   kmax3 = indices(0)
 
   do kao=1,kmax2,4

src/properties.py

@@ -1,4 +1,4 @@
-#!/usr/bin/python2
+#!/usr/bin/env python2
 
 import string
 import os

src/wf.irp.f

@@ -352,8 +352,8 @@ subroutine list_to_bitstring( string, list, n_elements, Nint)
   string = 0_8
 
   do i=1,n_elements
-    iint = ishft(list(i)-1,-6) + 1
+    iint = shiftr(list(i)-1,6) + 1
-    ipos = list(i)-ishft((iint-1),6)-1
+    ipos = list(i)-shiftl((iint-1),6)-1
     string(iint) = ibset( string(iint), ipos )
   enddo