Fixed tests

INSTALL.rst

@@ -45,6 +45,8 @@ 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
 
 
@@ -86,6 +88,8 @@ The following packages are supported by the :command:`configure` installer:
 * zeromq 
 * f77zmq
 * gmp
+* libcap
+* bwrap
 * ocaml  ( :math:`\approx` 10 minutes)
 * ezfio 
 * docopt 
@@ -243,6 +247,55 @@ With Debian or Ubuntu, you can use
    sudo apt install libgmp-dev
 
 
+libcap
+------
+
+Libcap is a library for getting and setting POSIX.1e draft 15 capabilities.
+
+* Download the latest version of libcap here:
+  `<https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz>`_
+  and move it in the :file:`${QP_ROOT}/external` directory
+
+* Extract the archive, go into the :file:`libcap-*/libcap` directory and run
+  the following command
+
+.. code:: bash
+
+   prefix=$QP_ROOT make install
+
+With Debian or Ubuntu, you can use
+
+.. code:: bash
+
+   sudo apt install libcap-dev
+
+
+Bubblewrap
+----------
+
+Bubblewrap is an unprivileged sandboxing tool.
+
+* Download Bubblewrap here:
+  `<https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz>`_
+  and move it in the :file:`${QP_ROOT}/external` directory
+
+* Extract the archive, go into the :file:`bubblewrap-*` directory and run
+  the following commands
+
+.. code:: bash
+
+    ./configure --prefix=$QP_ROOT && make -j 8
+    make install-exec-am
+
+
+With Debian or Ubuntu, you can use
+
+.. code:: bash
+
+   sudo apt install bubblewrap
+
+
+
 OCaml
 -----
 

configure

@@ -175,7 +175,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp ocaml ezfio docopt resultsFile bats"
+        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
 fi
 
 
@@ -206,6 +206,32 @@ EOF
               make install
 EOF
     
+    elif [[ ${PACKAGE} = libcap ]] ; then
+
+            download \
+              "https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz" \
+              "${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 install
+EOF
+
+    elif [[ ${PACKAGE} = bwrap ]] ; then
+
+            download \
+              "https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" \
+              "${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
 
@@ -276,7 +302,7 @@ EOF
                 rm ${QP_ROOT}/external/opam_installer.sh
                 source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
 
-                ${QP_ROOT}/bin/opam init --disable-sandboxing --verbose --yes 
+                ${QP_ROOT}/bin/opam init --verbose --yes 
 
                 eval $(${QP_ROOT}/bin/opam env)
                 opam install -y ${OCAML_PACKAGES}  || exit 1
@@ -290,7 +316,7 @@ EOF
                   | sh \${QP_ROOT}/external/opam_installer.sh 
                   rm \${QP_ROOT}/external/opam_installer.sh
                   source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-                  \${QP_ROOT}/bin/opam init --disable-sandboxing --verbose --yes
+                  \${QP_ROOT}/bin/opam init --verbose --yes
                   eval \$(\${QP_ROOT}/bin/opam env)
                   opam install -y \${OCAML_PACKAGES}  || exit 1
 EOF
@@ -399,6 +425,18 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
         fail
 fi
 
+BWRAP=$(find_exe bwrap)
+if [[ ${BWRAP} = $(not_found) ]] ; then
+        error "Bubblewrap (bwrap) is not installed."
+        fail
+fi
+
+LIBCAP=$(find_lib -lcap)
+if [[ ${LIBCAP} = $(not_found) ]] ; then
+        error "Libcap (libcap) is not installed."
+        fail
+fi
+
 OPAM=$(find_exe opam)
 if [[ ${OPAM} = $(not_found) ]] ; then
         error "OPAM (ocaml) package manager is not installed."

src/cipsi/cipsi.irp.f

@@ -5,7 +5,7 @@ subroutine run_cipsi
 ! stochastic PT2.
   END_DOC
   integer                        :: i,j,k
-  double precision, allocatable  :: pt2(:), variance(:), norm(:), rpt2(:)
+  double precision, allocatable  :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
   integer                        :: n_det_before, to_select
 
   double precision :: rss
@@ -13,7 +13,7 @@ subroutine run_cipsi
   rss = memory_of_double(N_states)*4.d0
   call check_mem(rss,irp_here)
 
-  allocate (pt2(N_states), rpt2(N_states), norm(N_states), variance(N_states))
+  allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
 
   double precision               :: hf_energy_ref
   logical                        :: has
@@ -23,10 +23,11 @@ subroutine run_cipsi
 
   relative_error=PT2_relative_error
 
+  zeros = 0.d0
   pt2 = -huge(1.e0)
   rpt2 = -huge(1.e0)
   norm = 0.d0
-  variance = 0.d0
+  variance = huge(1.e0)
 
   if (s2_eig) then
     call make_s2_eigenfunction
@@ -66,6 +67,7 @@ subroutine run_cipsi
   do while (                                                         &
         (N_det < N_det_max) .and.                                    &
         (maxval(abs(rpt2(1:N_states))) > pt2_max) .and.               &
+        (maxval(variance(1:N_states)) > variance_max) .and.               &
         (correlation_energy_ratio <= correlation_energy_ratio_max)    &
         )
       write(*,'(A)')  '--------------------------------------------------------------------------------'
@@ -83,17 +85,17 @@ subroutine run_cipsi
       SOFT_TOUCH threshold_generators
     endif
 
+    do k=1,N_states
+      rpt2(k) = pt2(k)/(1.d0 + norm(k))
+    enddo
 
     correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref)  /     &
-                    (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
+                    (psi_energy_with_nucl_rep(1) + rpt2(1) - hf_energy_ref)
     correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
 
     call write_double(6,correlation_energy_ratio, 'Correlation ratio')
     call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
 
-    do k=1,N_states
-      rpt2(k) = pt2(k)/(1.d0 + norm(k))
-    enddo
     call save_energy(psi_energy_with_nucl_rep, rpt2)
 
     call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
@@ -103,7 +105,7 @@ subroutine run_cipsi
     if (qp_stop()) exit 
 
     n_det_before = N_det
-    to_select = N_det*int(sqrt(dble(N_states)))*selection_factor
+    to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
     to_select = max(N_states_diag, to_select)
     call ZMQ_selection(to_select, pt2, variance, norm)
 
@@ -113,32 +115,30 @@ subroutine run_cipsi
 
     call diagonalize_CI
     call save_wavefunction
-    rpt2(:) = 0.d0
-    call save_energy(psi_energy_with_nucl_rep, rpt2)
+    call save_energy(psi_energy_with_nucl_rep, zeros)
     if (qp_stop()) exit 
+print *,  (N_det < N_det_max)
+print *,  (maxval(abs(rpt2(1:N_states))) > pt2_max)
+print *,  (maxval(variance(1:N_states)) > variance_max)
+print *,  (correlation_energy_ratio <= correlation_energy_ratio_max)
   enddo
 
   if (.not.qp_stop()) then
     if (N_det < N_det_max) then
         call diagonalize_CI
         call save_wavefunction
-        rpt2(:) = 0.d0
-        call save_energy(psi_energy_with_nucl_rep, rpt2)
+        call save_energy(psi_energy_with_nucl_rep, zeros)
     endif
 
     if (do_pt2) then
-      pt2 = 0.d0
-      variance = 0.d0
-      norm = 0.d0
+      pt2(:) = 0.d0
+      variance(:) = 0.d0
+      norm(:) = 0.d0
       threshold_generators = 1d0
       SOFT_TOUCH threshold_generators
       call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
         norm,0) ! Stochastic PT2
       SOFT_TOUCH threshold_generators
-      do k=1,N_states
-        rpt2(k) = pt2(k)/(1.d0 + norm(k))
-      enddo
-      call save_energy(psi_energy_with_nucl_rep, pt2)
     endif
     print *,  'N_det             = ', N_det
     print *,  'N_sop             = ', N_occ_pattern
@@ -149,10 +149,9 @@ subroutine run_cipsi
     do k=1,N_states
       rpt2(k) = pt2(k)/(1.d0 + norm(k))
     enddo
-    call save_energy(psi_energy_with_nucl_rep, rpt2)
 
     call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
-    call save_energy(psi_energy_with_nucl_rep, pt2)
+    call save_energy(psi_energy_with_nucl_rep, rpt2)
     call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
     call print_extrapolated_energy()
   endif

src/cipsi/pt2_stoch_routines.irp.f

@@ -182,6 +182,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
       if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
         stop 'Unable to put state_average_weight on ZMQ server'
       endif
+      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
+        stop 'Unable to put selection_weight on ZMQ server'
+      endif
       if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
         stop 'Unable to put pt2_stoch_istate on ZMQ server'
       endif

src/cipsi/slave_cipsi.irp.f

@@ -220,8 +220,12 @@ subroutine run_slave_main
         call mpi_print('zmq_get_dvector state_average_weight')
       IRP_ENDIF
       if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
+      IRP_IF MPI_DEBUG
+        call mpi_print('zmq_get_dvector selection_weight')
+      IRP_ENDIF
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
       pt2_e0_denominator(1:N_states) = energy(1:N_states)
-      SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators
+      SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight
 
       call wall_time(t1)
       call write_double(6,(t1-t0),'Broadcast time')

src/cipsi/stochastic_cipsi.irp.f

@@ -4,7 +4,7 @@ subroutine run_stochastic_cipsi
 ! Selected Full Configuration Interaction with Stochastic selection and PT2.
   END_DOC
   integer                        :: i,j,k
-  double precision, allocatable  :: pt2(:), variance(:), norm(:), rpt2(:)
+  double precision, allocatable  :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
   integer                        :: to_select
   logical, external :: qp_stop
 
@@ -18,7 +18,7 @@ subroutine run_stochastic_cipsi
   rss = memory_of_double(N_states)*4.d0
   call check_mem(rss,irp_here)
 
-  allocate (pt2(N_states), rpt2(N_states), norm(N_states), variance(N_states))
+  allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
 
   double precision               :: hf_energy_ref
   logical                        :: has
@@ -26,6 +26,7 @@ subroutine run_stochastic_cipsi
 
   relative_error=PT2_relative_error
 
+  zeros = 0.d0
   pt2 = -huge(1.e0)
   rpt2 = -huge(1.e0)
   norm = 0.d0
@@ -63,14 +64,14 @@ subroutine run_stochastic_cipsi
 
   do while (                                                         &
         (N_det < N_det_max) .and.                                    &
-        (maxval(abs(pt2(1:N_states))) > pt2_max) .and.               &
+        (maxval(abs(rpt2(1:N_states))) > pt2_max) .and.               &
         (maxval(abs(variance(1:N_states))) > variance_max) .and.     &
         (correlation_energy_ratio <= correlation_energy_ratio_max)   &
         )
       write(*,'(A)')  '--------------------------------------------------------------------------------'
 
 
-    to_select = N_det*int(sqrt(dble(N_states)))*selection_factor
+    to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
     to_select = max(N_states_diag, to_select)
 
     pt2 = 0.d0
@@ -79,17 +80,17 @@ subroutine run_stochastic_cipsi
     call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
       norm, to_select) ! Stochastic PT2 and selection
 
-    correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref)  /     &
-                    (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
-    correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
-
-    call save_energy(psi_energy_with_nucl_rep, rpt2)
-    call write_double(6,correlation_energy_ratio, 'Correlation ratio')
-    call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
-
     do k=1,N_states
       rpt2(k) = pt2(k)/(1.d0 + norm(k))
     enddo
+
+    correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref)  /     &
+                    (psi_energy_with_nucl_rep(1) + rpt2(1) - hf_energy_ref)
+    correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
+
+    call write_double(6,correlation_energy_ratio, 'Correlation ratio')
+    call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
+
     call save_energy(psi_energy_with_nucl_rep, rpt2)
 
     call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
@@ -108,8 +109,7 @@ subroutine run_stochastic_cipsi
 
     call diagonalize_CI
     call save_wavefunction
-    rpt2(:) = 0.d0
-    call save_energy(psi_energy_with_nucl_rep, rpt2)
+    call save_energy(psi_energy_with_nucl_rep, zeros)
     if (qp_stop()) exit 
   enddo
 
@@ -117,20 +117,18 @@ subroutine run_stochastic_cipsi
     if (N_det < N_det_max) then
         call diagonalize_CI
         call save_wavefunction
-        rpt2(:) = 0.d0
-        call save_energy(psi_energy_with_nucl_rep, rpt2)
+        call save_energy(psi_energy_with_nucl_rep, zeros)
     endif
 
-    pt2 = 0.d0
-    variance = 0.d0
-    norm = 0.d0
+    pt2(:) = 0.d0
+    variance(:) = 0.d0
+    norm(:) = 0.d0
     call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
       norm,0) ! Stochastic PT2
 
     do k=1,N_states
       rpt2(k) = pt2(k)/(1.d0 + norm(k))
     enddo
-    call save_energy(psi_energy_with_nucl_rep, rpt2)
 
     call save_energy(psi_energy_with_nucl_rep, rpt2)
     call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)

src/cipsi/zmq_selection.irp.f

@@ -46,6 +46,9 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
     if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
       stop 'Unable to put state_average_weight on ZMQ server'
     endif
+    if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
+      stop 'Unable to put selection_weight on ZMQ server'
+    endif
     if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
       stop 'Unable to put threshold_generators on ZMQ server'
     endif