Updated install scripts

README.md

@@ -24,7 +24,7 @@ Demo
 * Python >= 2.6
 * GNU make
 * Bash
-* Blast/Lapack
+* Blas/Lapack
 * unzip
 * g++ (For ninja)
 

configure

@@ -70,9 +70,10 @@ d_dependency = {
     "resultsFile": ["python"],
     "emsl": ["python"],
     "gcc": [],
+    "gmp": [ "gcc", "make" ],
     "g++": [],
-    "zeromq" : [ "g++" ],
+    "zeromq" : [ "g++", "make" ],
-    "f77zmq" : [ "zeromq", "python" ],
+    "f77zmq" : [ "zeromq", "python", "make" ],
     "python": [],
     "ninja": ["g++", "python"],
     "make": [],
@@ -131,6 +132,11 @@ ninja = Info(
     description=' ninja',
     default_path=join(QP_ROOT_BIN, "ninja"))
 
+gmp = Info(
+    url='https://gmplib.org/download/gmp/gmp-6.1.1.tar.bz2',
+    description=' GMP library',
+    default_path=join(QP_ROOT_LIB, "libgmp.so"))
+
 emsl = Info(
     url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**path_github),
     description=' EMSL basis set library',
@@ -166,7 +172,7 @@ d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
-          "zeromq", "f77zmq","bats" ]:
+          "zeromq", "f77zmq","bats", "gmp" ]:
     exec ("d_info['{0}']={0}".format(m))
 
 
@@ -495,6 +501,7 @@ def create_ninja_and_rc(l_installed):
         'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
         'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
         'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
+        'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
         'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
         'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
         '',

install/scripts/build.sh

@@ -4,7 +4,11 @@
 BUILD=_build/${TARGET}
 rm -rf -- ${BUILD}
 mkdir ${BUILD} || exit 1
-tar -zxf Downloads/${TARGET}.tar.gz --strip-components=1 --directory=${BUILD} || exit 1
+if [[ -f Downloads/${TARGET}.tar.gz ]] ; then
+  tar -zxf Downloads/${TARGET}.tar.gz --strip-components=1 --directory=${BUILD} || exit 1
+elif  [[ -f Downloads/${TARGET}.tar.bz2 ]] ; then
+  tar -jxf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
+fi
 _install || exit 1
 rm -rf -- ${BUILD} _build/${TARGET}.log
 exit 0

install/scripts/install_curl.sh

@@ -10,10 +10,4 @@ function _install()
   mv curl.ermine ${QP_ROOT}/bin/curl || return 1
 }
 
-BUILD=_build/${TARGET}
+source scripts/build.sh
-rm -rf -- ${BUILD}
-mkdir ${BUILD} || exit 1
-tar -xvjf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
-_install || exit 1
-rm -rf -- ${BUILD} _build/${TARGET}.log
-exit 0

install/scripts/install_f77zmq.sh

@@ -7,10 +7,9 @@ function _install()
   cd ..
   QP_ROOT=$PWD
   cd -
-  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/lib
   set -e
   set -u
-  export ZMQ_H="${QP_ROOT}"/lib/zmq.h
+  export ZMQ_H="${QP_ROOT}"/include/zmq.h
   cd "${BUILD}"
   make -j 8                        || exit 1
   mv libf77zmq.a "${QP_ROOT}"/lib  || exit 1

install/scripts/install_gmp.sh

@@ -0,0 +1,17 @@
+#!/bin/bash -x
+
+TARGET=gmp
+
+function _install()
+{
+  rm -rf -- ${TARGET}
+  mkdir ${TARGET} || exit 1
+  cd ..
+  QP_ROOT=$PWD
+  cd -
+  cd ${BUILD}
+  ./configure --prefix=$QP_ROOT && make || exit 1
+  make install || exit 1
+}
+
+source scripts/build.sh

install/scripts/install_m4.sh

@@ -8,8 +8,7 @@ function _install()
   QP_ROOT=$PWD
   cd -
   cd ${BUILD}
-  ./configure && make || exit 1 
+  ./configure --prefix=$QP_ROOT && make || exit 1 
-  ln -sf ${PWD}/src/m4 ${QP_ROOT}/bin || exit 1 
 }
 
 source scripts/build.sh

install/scripts/install_patch.sh

@@ -9,11 +9,11 @@ function _install()
   QP_ROOT=$PWD
   cd -
   cd ${BUILD}
-  ./configure --prefix=${QP_ROOT}/install/${TARGET} && make || exit 1
+  ./configure --prefix=${QP_ROOT} && make || exit 1
   make install || exit 1
   cd -
   cp ${TARGET}/bin/${TARGET} ${QP_ROOT}/bin || exit 1
   rm -R -- ${TARGET} || exit 1
 }
 
-source scripts/build.sh
+source scripts/build.sh

install/scripts/install_zeromq.sh

@@ -7,22 +7,13 @@ function _install()
   cd ..
   QP_ROOT=$PWD
   cd -
-  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":./
   set -e
   set -u
   ORIG=$(pwd)
   cd "${BUILD}"
-  ./configure --without-libsodium || exit 1
+  ./configure --prefix=$QP_ROOT --without-libsodium || exit 1
   make -j 8 || exit 1
-  rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
+  make install || exit 1
-  cp .libs/libzmq.a  "${QP_ROOT}"/lib 
-  cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
-# cp src/.libs/libzmq.a  "${QP_ROOT}"/lib 
-# cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
-  cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
-  cd "${QP_ROOT}"/lib
-  ln -s libzmq.so.5 libzmq.so
-# ln -s libzmq.so.4 libzmq.so
   cd ${ORIG}
   return 0
 }

install/scripts/install_zlib.sh

@@ -11,11 +11,8 @@ function _install()
   cd -
   cd ${BUILD}
   ./configure && make || exit 1
-  make install prefix=$QP_ROOT/install/${TARGET} || exit 1
+  ./configure --prefix=$QP_ROOT && make || exit 1 
-  ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.so $QP_ROOT/lib || exit 1
+  make install || exit 1
-  ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.a $QP_ROOT/lib || exit 1
-  ln -s -f $QP_ROOT/install/${TARGET}/include/zlib.h $QP_ROOT/lib || exit 1
-  ln -s -f $QP_ROOT/install/${TARGET}/include/zconf.h $QP_ROOT/lib || exit 1
 }
 
 source scripts/build.sh

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -174,42 +174,44 @@ END_PROVIDER
    call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
           N_states_diag,size(CI_eigenvectors_dressed,1))
 
-   double precision :: u_dot_u
+!   double precision :: u_dot_u
-   double precision, allocatable :: h(:,:), s(:,:)
+!   double precision, allocatable :: h(:,:,:), s(:,:)
-   allocate (h(N_states,N_states), s(N_states,N_states))
+!   allocate (h(N_states,N_states,N_states), s(N_states,N_states))
-   do i=1,N_states
+!   do i=1,N_states
-    do j=1,N_states
+!    do j=1,N_states
-     s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
+!     s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
-     print *,  'S(',i,',',j,')', s(i,j)
+!     print *,  'S(',i,',',j,')', s(i,j)
-    enddo
+!    enddo
-   enddo
+!   enddo
+!
+!   do i=1,N_states
+!    h(i,i) = CI_electronic_energy_dressed(i)
+!    do j=i+1,N_states
+!      h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
+!      h(i,j) = -h(j,i)
+!      print *,  'h(',i,',',i,')', h(i,j)
+!    enddo
+!    print *,  'h(',i,',',i,')', h(i,i)
+!   enddo
+!   call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
+!   do i=1,N_states
+!     CI_electronic_energy_dressed(i) = eigenvalues(i)
+!     do j=1,N_states
+!      h(i,j) = eigenvectors(i,j)
+!     enddo
+!   enddo
+!   do k=1,N_states
+!     eigenvectors(1:N_det,k) = 0.d0
+!     do i=1,N_states
+!      eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
+!    enddo
+!   enddo
+!   deallocate(h,s)
+!
 
-   do i=1,N_states
+   call multi_state(CI_electronic_energy_dressed,CI_eigenvectors_dressed,size(CI_eigenvectors_dressed,1))
-    h(i,i) = CI_electronic_energy_dressed(i)
-    do j=i+1,N_states
-      h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
-      h(i,j) = -h(j,i)
-      print *,  'h(',i,',',i,')', h(i,j)
-    enddo
-    print *,  'h(',i,',',i,')', h(i,i)
-   enddo
-   call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
-   do i=1,N_states
-     CI_electronic_energy_dressed(i) = eigenvalues(i)
-     do j=1,N_states
-      h(i,j) = eigenvectors(i,j)
-     enddo
-   enddo
-   do k=1,N_states
-     eigenvectors(1:N_det,k) = 0.d0
-     do i=1,N_states
-      eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
-    enddo
-   enddo
-   deallocate(h,s)
 
    deallocate (eigenvectors,eigenvalues)
-
      
    else if (diag_algorithm == "Lapack") then
      

src/Davidson/u0Hu0.irp.f

@@ -344,7 +344,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   Vt = 0.d0
   St = 0.d0
 
-  !$OMP DO SCHEDULE(static,1)
+  !$OMP DO SCHEDULE(dynamic)
   do sh=1,shortcut(0,2)
     do i=shortcut(sh,2),shortcut(sh+1,2)-1
       org_i = sort_idx(i,2)
@@ -369,7 +369,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   enddo
   !$OMP END DO NOWAIT
   do sh=1,shortcut(0,1)
-    !$OMP DO SCHEDULE(static,1)
+    !$OMP DO SCHEDULE(dynamic)
     do sh2=sh,shortcut(0,1)
       exa = 0
       do ni=1,Nint