Merge pull request #170 from QuantumPackage/dev

Dev

.gitmodules

@@ -4,3 +4,6 @@
 [submodule "external/irpf90"]
 	path = external/irpf90
 	url = https://gitlab.com/scemama/irpf90.git
+[submodule "external/qp2-dependencies"]
+	path = external/qp2-dependencies
+	url = https://github.com/QuantumPackage/qp2-dependencies.git

INSTALL.rst

@@ -20,13 +20,15 @@ Before anything, go into your :file:`quantum_package` directory and run
 
 This script will create the :file:`quantum_package.rc` bash script, which
 sets all the environment variables required for the normal operation of the
-*Quantum Package*.
+*Quantum Package*. It will also initialize the git submodules that are
+required, and tell you which external dependencies are missing and need to be
+installed. The required dependencies are located in the
+`external/qp2-dependencies` directory, such that once QP is configured the
+internet connection is not needed any more.
 
-Running this script will also tell you which external dependencies are missing
+When all dependencies have been installed, (the :command:`configure` will
-and need to be installed.
+inform you) source the :file:`quantum_package.rc` in order to load all
-
+environment variables and compile the |QP|.
-When all dependencies have been installed, ( the :command:`configure` will tell you)
-source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
 
 Now all the requirements are met, you can compile the programs using
 
@@ -51,8 +53,6 @@ Requirements
 - |ZeroMQ| : networking library
 - `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
 - |OCaml| compiler with |OPAM| package manager
-- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
-- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
 - |Ninja| : a parallel build system
 - |pkg-config| : a tool which returns information about installed libraries
 
@@ -95,9 +95,7 @@ The following packages are supported by the :command:`configure` installer:
 * zeromq
 * f77zmq
 * gmp
-* libcap
+* ocaml  (:math:`\approx` 5 minutes)
-* bwrap
-* ocaml  ( :math:`\approx` 10 minutes)
 * ezfio
 * docopt
 * resultsFile
@@ -111,8 +109,9 @@ Example:
 
 .. note::
 
-   When installing the ocaml package, you will be asked the location of where it should be installed.
+  When installing the ocaml package, you will be asked the location of where
-   A safe option is to enter the path proposed by the |QP|:
+  it should be installed.  A safe option is to enter the path proposed by the
+  |QP|:
 
   QP>> Please install it here: /your_quantum_package_directory/bin
 
@@ -122,8 +121,9 @@ Example:
 If the :command:`configure` executable fails to install a specific dependency
 -----------------------------------------------------------------------------
 
-If the :command:`configure` executable does not succeed to install a specific dependency,
+If the :command:`configure` executable does not succeed to install a specific
-there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
+dependency, there are some proposition of how to download and install the
+minimal dependencies to compile and use the |QP|.
 
 
 Before doing anything below, try to install the packages with your package manager

RELEASE_NOTES.org

@@ -83,9 +83,7 @@
     - Added LIB file to add extra libs in plugin
     - Using Intel IPP for sorting when using Intel compiler
     - Removed parallelism in sorting
-
+    - Compute banned_excitations from exchange integrals to accelerate with local MOs
-    ao_one_e_integral_zero
-    banned_excitations
 
 
 

configure

@@ -3,7 +3,7 @@
 # Quantum Package configuration script
 #
 
-TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
+TEMP=$(getopt -o d:c:i:h -l download:,config:,install:,help -n $0 -- "$@") || exit 1
 eval set -- "$TEMP"
 
 export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
@@ -18,20 +18,6 @@ export CC=gcc
 git submodule init
 git submodule update
 
-# /!\ When updating version, update also etc files
-BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
-BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
-DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
-BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
-F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
-LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
-NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
-OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
-RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
-ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
-ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
-
-
 function help()
 {
     cat <<EOF
@@ -82,7 +68,6 @@ function execute () {
 }
 
 PACKAGES=""
-OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
 
 while true ; do
     case "$1" in
@@ -134,16 +119,6 @@ function success() {
         exit 0
 }
 
-function download() {
-        echo "Downloading $1"
-        echo ""
-        printf "\e[0;34m"
-        wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1"
-        printf "\e[m"
-        echo "Saved dowloaded file as $2"
-        echo ""
-}
-
 function not_found() {
    echo 'not_found'
 }
@@ -176,6 +151,10 @@ function find_dir() {
         fi
 }
 
+# Make program believe stdin is a tty
+function faketty() {
+  script -qfc "$(printf "%q " "$@")" /dev/null
+}
 
 # Install IRPF90 if needed
 IRPF90=$(find_exe irpf90)
@@ -205,7 +184,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
 fi
 
 
@@ -213,10 +192,9 @@ for PACKAGE in ${PACKAGES} ; do
 
     if [[ ${PACKAGE} = ninja ]] ; then
 
-            download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
             execute << EOF
               rm -f "\${QP_ROOT}"/bin/ninja
-              unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
+              unzip "\${QP_ROOT}"/external/qp2-dependencies/ninja-linux.zip -d "\${QP_ROOT}"/bin
 EOF
 
 
@@ -224,70 +202,31 @@ EOF
 
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
+              tar --bzip2 --extract --file qp2-dependencies/gmp-6.1.2.tar.bz2
               cd gmp-6.1.2
               ./configure --prefix=$QP_ROOT && make -j 8
-              make install
+              make -j 8 install
 EOF
 
-    elif [[ ${PACKAGE} = libcap ]] ; then
-
-            download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file libcap.tar.gz
-              rm libcap.tar.gz
-              cd libcap-*/libcap
-              prefix=$QP_ROOT make BUILD_GPERF=no install
-EOF
-
-    elif [[ ${PACKAGE} = bwrap ]] ; then
-
-            download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --xz --extract --file bwrap.tar.xz
-              rm bwrap.tar.xz
-              cd bubblewrap*
-              ./configure --prefix=$QP_ROOT && make -j 8
-              make install-exec-am
-EOF
-
-    elif [[ ${PACKAGE} = irpf90 ]] ; then
-
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file irpf90.tar.gz
-              rm irpf90.tar.gz
-              mv irpf90-* irpf90
-              cd irpf90
-              make
-EOF
-
-
     elif [[ ${PACKAGE} = zeromq ]] ; then
 
-            download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
             execute << EOF
               export CC=gcc
               export CXX=g++
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file zeromq.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
-              rm zeromq.tar.gz
               cd zeromq-*
               ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
-              make
+              make -j 8
               make install
 EOF
 
 
     elif [[ ${PACKAGE} = f77zmq ]] ; then
 
-            download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file f77_zmq.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/f77_zmq-4.2.5.tar.gz
-              rm f77_zmq.tar.gz
               cd f77_zmq-*
               export ZMQ_H="\$QP_ROOT"/include/zmq.h
               make
@@ -299,71 +238,28 @@ EOF
 
     elif [[ ${PACKAGE} = ocaml ]] ; then
 
-            download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
-
-            if [[ -n ${TRAVIS} ]] ; then
-                # Special commands for Travis CI
-                chmod +x "${QP_ROOT}"/external/opam_installer.sh
-                rm --force ${QP_ROOT}/bin/opam
-                if [[ -n ${NO_CACHE} ]] ; then
-                        rm -rf ${HOME}/.opam
-                fi
-                export OPAMROOT=${HOME}/.opam
-                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
-${QP_ROOT}/bin
-
-
-
-EOF
-
-                rm ${QP_ROOT}/external/opam_installer.sh
-#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#
-#                opam switch create ocaml-base-compiler.4.11.1
-                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
-
-                eval $(opam env)
-                opam install -y ${OCAML_PACKAGES}  || exit 1
-
-            else
-                # Conventional commands
          execute <<EOF
-                  chmod +x "${QP_ROOT}"/external/opam_installer.sh
+            source "${QP_ROOT}"/quantum_package.rc
-                  "${QP_ROOT}"/external/opam_installer.sh --no-backup
+            cd "${QP_ROOT}"/external/
+            tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
+            echo "" | faketty ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
+            echo n  | faketty ./ocaml-bundle/configure.sh "${QP_ROOT}"
+            echo "" | faketty ./ocaml-bundle/compile.sh "${QP_ROOT}"
 EOF
-                execute << EOF
-                  rm --force ${QP_ROOT}/bin/opam
-                  export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
-                  echo ${QP_ROOT}/bin \
-                  | sh ${QP_ROOT}/external/opam_installer.sh
-EOF
-                rm ${QP_ROOT}/external/opam_installer.sh
-#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#                opam switch create ocaml-base-compiler.4.11.1     || exit 1
-
-                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
-                eval $(opam env)
-                execute << EOF
-                  opam install -y \${OCAML_PACKAGES}  || exit 1
-EOF
-            fi
-
 
     elif [[ ${PACKAGE} = bse ]] ; then
 
-            download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file bse.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/bse-v0.8.11.tar.gz
               pip install -e basis_set_exchange-*
 EOF
+
     elif [[ ${PACKAGE} = zlib ]] ; then
 
-            download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file zlib.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/zlib-1.2.11.tar.gz
-              rm zlib.tar.gz && \
               cd zlib-*/
               ./configure --prefix=${QP_ROOT} && \
               make && make install
@@ -372,33 +268,27 @@ EOF
 
     elif [[ ${PACKAGE} = docopt ]] ; then
 
-            download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file docopt.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/docopt-0.6.2.tar.gz
               mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
-              rm --recursive --force -- docopt-*/ docopt.tar.gz
 EOF
 
 
     elif [[ ${PACKAGE} = resultsFile ]] ; then
 
-            download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file resultsFile.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
               mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
-              rm --recursive --force resultsFile-* resultsFile.tar.gz
 EOF
 
     elif [[ ${PACKAGE} = bats ]] ; then
 
-            download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar -zxf bats.tar.gz
+              tar -zxf qp2-dependencies/bats-v1.1.0.tar.gz
               ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
-              rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
 EOF
 
     else
@@ -417,12 +307,6 @@ if [[ ${NINJA} = $(not_found) ]] ; then
         fail
 fi
 
-IRPF90=$(find_exe irpf90)
-if [[ ${IRPF90} = $(not_found) ]] ; then
-        error "IRPF90 (irpf90) is not installed."
-        fail
-fi
-
 ZEROMQ=$(find_lib -lzmq)
 if [[ ${ZEROMQ} = $(not_found) ]] ; then
         error "ZeroMQ (zeromq) is not installed."
@@ -441,24 +325,6 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
         fail
 fi
 
-LIBCAP=$(find_lib -lcap)
-if [[ ${LIBCAP} = $(not_found) ]] ; then
-        error "Libcap (libcap) is not installed."
-        fail
-fi
-
-BWRAP=$(find_exe bwrap)
-if [[ ${BWRAP} = $(not_found) ]] ; then
-        error "Bubblewrap (bwrap) is not installed."
-        fail
-fi
-
-OPAM=$(find_exe opam)
-if [[ ${OPAM} = $(not_found) ]] ; then
-        error "OPAM (ocaml) package manager is not installed."
-        fail
-fi
-
 OCAML=$(find_exe ocaml)
 if [[ ${OCAML} = $(not_found) ]] ; then
         error "OCaml (ocaml) compiler is not installed."

etc/ocaml.rc

@@ -4,8 +4,10 @@ if [[ -z $OPAMROOT ]]
 then
 
   # Comment these lines if you have a system-wide OCaml installation
-  export OPAMROOT=${QP_ROOT}/external/opam
+  export PATH="${QP_ROOT}/external/ocaml-bundle/bootstrap/bin:$PATH"
-
+  if [[ -f "${QP_ROOT}/external/ocaml-bundle/bootstrap/bin/opam" ]] ; then
+    eval $(opam env --root "${QP_ROOT}/external/ocaml-bundle/opam" --set-root) 
+  fi
 fi
 source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
 

external/Python/.gitignore

@@ -1,46 +0,0 @@
-# Byte-compiled / optimized / DLL files
-__pycache__/
-*.py[cod]
-
-# C extensions
-*.so
-
-# Distribution / packaging
-.Python
-env/
-build/
-develop-eggs/
-dist/
-downloads/
-eggs/
-
-# PyInstaller
-#  Usually these files are written by a python script from a template
-#  before PyInstaller builds the exe, so as to inject date/other infos into it.
-*.manifest
-*.spec
-
-# Installer logs
-pip-log.txt
-pip-delete-this-directory.txt
-
-# Unit test / coverage reports
-htmlcov/
-.tox/
-.coverage
-.cache
-nosetests.xml
-coverage.xml
-
-# Translations
-*.mo
-*.pot
-
-# Django stuff:
-*.log
-
-# Sphinx documentation
-docs/_build/
-
-# PyBuilder
-target/

external/qp2-dependencies

@@ -0,0 +1 @@
+Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1

scripts/module/module_handler.py

@@ -31,7 +31,7 @@ try:
     from docopt import docopt
     from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 

src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f

@@ -37,26 +37,58 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
   integer                        :: num_A,num_B
   double precision               :: A_center(3),B_center(3),C_center(3)
   integer                        :: power_A(3),power_B(3)
-  integer                        :: i,j,k,l,n_pt_in,m
+  integer                        :: i,j,k,l,m
   double precision               :: Vloc, Vpseudo
 
-  double precision               :: cpu_1, cpu_2, wall_1, wall_2, wall_0
+  double precision               :: wall_1, wall_2, wall_0
   integer                        :: thread_num
   integer                        :: omp_get_thread_num
+  double precision               :: c
+  double precision               :: Z
+
+  PROVIDE ao_coef_normalized_ordered_transp
+  PROVIDE pseudo_v_k_transp pseudo_n_k_transp pseudo_klocmax pseudo_dz_k_transp
 
   ao_pseudo_integrals_local = 0.d0
 
   print*, 'Providing the nuclear electron pseudo integrals (local)'
 
-  call wall_time(wall_1)
+  ! Dummy iteration for OpenMP
-  call cpu_time(cpu_1)
+  j=1
+  i=1
+  l=1
+  m=1
+  num_A = ao_nucl(j)
+  power_A(1:3)= ao_power(j,1:3)
+  A_center(1:3) = nucl_coord(num_A,1:3)
+  num_B = ao_nucl(i)
+  power_B(1:3)= ao_power(i,1:3)
+  B_center(1:3) = nucl_coord(num_B,1:3)
+  alpha = ao_expo_ordered_transp(l,j)
+  beta = ao_expo_ordered_transp(m,i)
+  c = 0.d0
+  do  k = 1, nucl_num
+    Z = nucl_charge(k)
 
+    C_center(1:3) = nucl_coord(k,1:3)
+
+    c = c + Vloc(pseudo_klocmax,                                     &
+        pseudo_v_k_transp (1,k),                                     &
+        pseudo_n_k_transp (1,k),                                     &
+        pseudo_dz_k_transp(1,k),                                     &
+        A_center,power_A,alpha,B_center,power_B,beta,C_center)
+
+  enddo
+
+
+  ao_pseudo_integrals_local = 0.d0
+  call wall_time(wall_1)
 
   thread_num = 0
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
       !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
-      !$OMP          num_A,num_B,Z,c,n_pt_in,                        &
+      !$OMP          num_A,num_B,Z,c,                                &
       !$OMP          wall_0,wall_2,thread_num)                       &
       !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
       !$OMP         ao_pseudo_integrals_local,nucl_num,nucl_charge,   &
@@ -66,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
   !$ thread_num = omp_get_thread_num()
 
   wall_0 = wall_1
-  !$OMP DO SCHEDULE (guided)
+  !$OMP DO
 
   do j = 1, ao_num
 
@@ -85,7 +117,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
 
         do m=1,ao_prim_num(i)
           beta = ao_expo_ordered_transp(m,i)
-          double precision               :: c
           c = 0.d0
 
           if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
@@ -93,7 +124,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
             cycle
           endif
           do  k = 1, nucl_num
-            double precision               :: Z
             Z = nucl_charge(k)
 
             C_center(1:3) = nucl_coord(k,1:3)
@@ -137,25 +167,28 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
   integer                        :: num_A,num_B
   double precision               :: A_center(3),B_center(3),C_center(3)
   integer                        :: power_A(3),power_B(3)
-  integer                        :: i,j,k,l,n_pt_in,m
+  integer                        :: i,j,k,l,m
   double precision               :: Vloc, Vpseudo
   integer                        :: omp_get_thread_num
 
-  double precision               :: cpu_1, cpu_2, wall_1, wall_2, wall_0
+  double precision               :: wall_1, wall_2, wall_0
   integer                        :: thread_num
+  double precision               :: c
+  double precision               :: Z
 
+  PROVIDE ao_coef_normalized_ordered_transp
+  PROVIDE pseudo_lmax pseudo_kmax pseudo_v_kl_transp pseudo_n_kl_transp pseudo_dz_kl_transp
   ao_pseudo_integrals_non_local = 0.d0
 
   print*, 'Providing the nuclear electron pseudo integrals (non-local)'
 
   call wall_time(wall_1)
-  call cpu_time(cpu_1)
   thread_num = 0
 
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
       !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
-      !$OMP          num_A,num_B,Z,c,n_pt_in,                        &
+      !$OMP          num_A,num_B,Z,c,                                &
       !$OMP          wall_0,wall_2,thread_num)                       &
       !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
       !$OMP         ao_pseudo_integrals_non_local,nucl_num,nucl_charge,&
@@ -184,7 +217,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
 
         do m=1,ao_prim_num(i)
           beta = ao_expo_ordered_transp(m,i)
-          double precision               :: c
           c = 0.d0
 
           if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
@@ -193,7 +225,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
           endif
 
           do  k = 1, nucl_num
-            double precision               :: Z
             Z = nucl_charge(k)
 
             C_center(1:3) = nucl_coord(k,1:3)

src/ao_one_e_ints/pseudopot.f90

@@ -666,7 +666,7 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
  ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
  bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2)
  arg=g_a*ac**2+g_b*bc**2
- if(arg.gt.-dlog(10.d-20))then
+ if(arg.gt.-dlog(1.d-20))then
    Vloc=0.d0
    return
  endif
@@ -1839,7 +1839,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
     m_1 = m+m+1
     nlm = n+m+l
     pi=dacos(-1.d0)
-    a_over_b_square = (a/b)**2
+    a_over_b_square = (a*a)/(b*b)
 
     ! First term of the sequence
 

travis/configuration.sh

@@ -2,7 +2,7 @@
 # Stage 1
 
 # Configure QP2
-./configure --install all --config ./config/travis.cfg || exit -1
+./configure --download all --install all --config ./config/travis.cfg || exit -1
 
 # Create cache
 cd ../