Merge branch 'dev' into features_kpts

.travis.yml

@@ -8,7 +8,7 @@
 
 os: linux
 
-dist: trusty
+dist: bionic
 
 sudo: false
 
@@ -19,9 +19,11 @@ addons:
     packages:
     - gfortran
     - gcc
-    - liblapack-dev
+    - libatlas-base-dev
-    - libblas-dev
+#    - liblapack-dev
+#    - libblas-dev
     - wget
+    - eatmydata
 
 env:
   - OPAMROOT=$HOME/.opam
@@ -29,12 +31,23 @@ env:
 cache:
   directories:
   - $HOME/.opam/
+  - $HOME/cache
 
 language: python
 python:
-    - "2.7"
+    - "3.7"
+
+stages:
+  - configuration
+  - compilation
+  - testing
+
+jobs:
+  include:
+    - stage: configuration
+      script: eatmydata travis/configuration.sh
+    - stage: compilation
+      script: eatmydata travis/compilation.sh
+    - stage: testing
+      script: eatmydata travis/testing.sh
 
-script: 
-  - ./configure --install all --config ./config/travis.cfg 
-#  - source ./quantum_package.rc ; ninja -j 1 -v 
-#  - source ./quantum_package.rc ; qp_test -a 

INSTALL.rst

@@ -36,7 +36,7 @@ Requirements
 - Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
 - `GNU make`_
 - `Autoconf`_
-- `Python`_ > 3.0
+- `Python`_ > 3.7
 - |IRPF90| : Fortran code generator
 - |EZFIO| : Easy Fortran Input/Output library generator
 - |BLAS| and |LAPACK|
@@ -142,6 +142,14 @@ IRPF90
 *IRPF90* is a Fortran code generator for programming using the Implicit Reference
 to Parameters (IRP) method.
 
+If you have *pip* for Python2, you can do 
+
+.. code:: bash
+
+   python2 -m pip install --user irpf90
+
+Otherwise,
+
 * Download the latest version of IRPF90
   here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
   the downloaded archive in the :file:`${QP_ROOT}/external` directory
@@ -385,3 +393,17 @@ Otherwise,
 * Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
 
 
+resultsFile
+-----------
+
+*resultsFile* is a Python package to extract data from output files of quantum chemistry
+codes.
+
+If you have *pip* for Python3, you can do 
+
+.. code:: bash
+
+   python3 -m pip install --user resultsFile
+
+
+

config/travis.cfg

@@ -11,9 +11,9 @@
 #
 [COMMON]
 FC           : gfortran -ffree-line-length-none -I . -g -fPIC
-LAPACK_LIB   : -llapack -lblas 
+LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 --assert 
+IRPF90_FLAGS : --ninja --align=32 --assert
 
 # Global options
 ################
@@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -march=native 
+FCFLAGS : -Ofast -march=native
 
 
 # Profiling flags
 #################
 #
 [PROFILE]
-FC      : -p -g 
+FC      : -p -g
 FCFLAGS : -Ofast  -fimplicit-none
 
 
@@ -53,7 +53,7 @@ FCFLAGS : -Ofast  -fimplicit-none
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant 
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
 
 
 # OpenMP flags
@@ -61,5 +61,5 @@ FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising
 #
 [OPENMP]
 FC           : -fopenmp
-IRPF90_FLAGS : --openmp 
+IRPF90_FLAGS : --openmp
 

configure

@@ -499,7 +499,7 @@ echo "                 ||----w |     "
 echo "                 ||     ||     "
 echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
 echo ""
-echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:"
+echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
 echo ""
 echo "  ./configure -i bse"
 echo ""

src/cipsi/pt2_stoch_routines.irp.f

@@ -61,23 +61,23 @@ logical function testTeethBuilding(minF, N)
 
   allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
 
-  norm = 0.d0
+  double precision :: norm2
-  double precision :: norm
+  norm2 = 0.d0
   if (is_complex) then
     do i=N_det_generators,1,-1
       tilde_w(i)  = cdabs(psi_coef_sorted_gen_complex(i,pt2_stoch_istate) * &
                     psi_coef_sorted_gen_complex(i,pt2_stoch_istate))
-      norm = norm + tilde_w(i)
+      norm2 = norm2 + tilde_w(i)
     enddo
   else
     do i=N_det_generators,1,-1
       tilde_w(i)  = psi_coef_sorted_gen(i,pt2_stoch_istate) * &
                     psi_coef_sorted_gen(i,pt2_stoch_istate)
-      norm = norm + tilde_w(i)
+      norm2 = norm2 + tilde_w(i)
     enddo
   endif
 
-  f = 1.d0/norm
+  f = 1.d0/norm2
   tilde_w(:) = tilde_w(:) * f
 
   tilde_cW(0) = -1.d0
@@ -115,7 +115,7 @@ end function
 
 
 
-subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
+subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm2, N_in)
   use f77_zmq
   use selection_types
 
@@ -126,7 +126,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
 !  integer, intent(inout)         :: N_in
   double precision, intent(in)   :: relative_error, E(N_states)
   double precision, intent(out)  :: pt2(N_states),error(N_states)
-  double precision, intent(out)  :: variance(N_states),norm(N_states)
+  double precision, intent(out)  :: variance(N_states),norm2(N_states)
 
 
   integer                        :: i, N
@@ -156,8 +156,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
   if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
     pt2=0.d0
     variance=0.d0
-    norm=0.d0
+    norm2=0.d0
-    call zmq_selection(N_in, pt2, variance, norm)
+    call ZMQ_selection(N_in, pt2, variance, norm2)
     error(:) = 0.d0
   else
 
@@ -288,7 +288,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
               nproc_target * 8.d0 *             & ! bytes
               ( 0.5d0*pt2_n_tasks_max           & ! task_id
               + 64.d0*pt2_n_tasks_max           & ! task
-              + 3.d0*pt2_n_tasks_max*N_states   & ! pt2, variance, norm
+              + 3.d0*pt2_n_tasks_max*N_states   & ! pt2, variance, norm2
               + 1.d0*pt2_n_tasks_max            & ! i_generator, subset
               + 1.d0*(N_int*2.d0*ii+ ii)        & ! selection buffer
               + 1.d0*(N_int*2.d0*ii+ ii)        & ! sort selection buffer
@@ -322,7 +322,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
 
 
       print '(A)', '========== ================= =========== =============== =============== ================='
-      print '(A)', ' Samples        Energy        Stat. Err     Variance          Norm          Seconds      '
+      print '(A)', ' Samples        Energy        Stat. Err     Variance          Norm^2        Seconds      '
       print '(A)', '========== ================= =========== =============== =============== ================='
 
       PROVIDE global_selection_buffer
@@ -335,7 +335,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
         pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1)
         error(pt2_stoch_istate) = w(pt2_stoch_istate,2)
         variance(pt2_stoch_istate) = w(pt2_stoch_istate,3)
-        norm(pt2_stoch_istate) = w(pt2_stoch_istate,4)
+        norm2(pt2_stoch_istate) = w(pt2_stoch_istate,4)
 
       else
         call pt2_slave_inproc(i)
@@ -366,7 +366,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
     pt2(k) = 0.d0
   enddo
 
-  call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
+  call update_pt2_and_variance_weights(pt2, variance, norm2, N_states)
 
 end subroutine
 
@@ -380,7 +380,7 @@ subroutine pt2_slave_inproc(i)
 end
 
 
-subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm, b, N_)
+subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm2, b, N_)
   use f77_zmq
   use selection_types
   use bitmasks
@@ -390,7 +390,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
   double precision, intent(in)   :: relative_error, E
   double precision, intent(out)  :: pt2(N_states), error(N_states)
-  double precision, intent(out)  :: variance(N_states), norm(N_states)
+  double precision, intent(out)  :: variance(N_states), norm2(N_states)
   type(selection_buffer), intent(inout) :: b
   integer, intent(in)            :: N_
 
@@ -449,7 +449,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
   pt2(:) = -huge(1.)
   error(:) = huge(1.)
   variance(:) = huge(1.)
-  norm(:) = 0.d0
+  norm2(:) = 0.d0
   S(:) = 0d0
   S2(:) = 0d0
   T2(:) = 0d0
@@ -525,7 +525,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
         endif
         pt2(pt2_stoch_istate) = avg
         variance(pt2_stoch_istate) = avg2
-        norm(pt2_stoch_istate) = avg3
+        norm2(pt2_stoch_istate) = avg3
         call wall_time(time)
         ! 1/(N-1.5) : see  Brugger, The American Statistician (23) 4 p. 32 (1969)
         if(c > 2) then
@@ -791,13 +791,13 @@ END_PROVIDER
        enddo
      endif
      
-     double precision               :: norm
+     double precision               :: norm2
-     norm = 0.d0
+     norm2 = 0.d0
      do i=N_det_generators,1,-1
-       norm += tilde_w(i)
+       norm2 += tilde_w(i)
      enddo
 
-     tilde_w(:) = tilde_w(:) / norm
+     tilde_w(:) = tilde_w(:) / norm2
 
      tilde_cW(0) = -1.d0
      do i=1,N_det_generators

src/cipsi/selection.irp.f

@@ -19,7 +19,7 @@ BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
  variance_match_weight(:) = 1.d0
 END_PROVIDER
 
-subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
+subroutine update_pt2_and_variance_weights(pt2, variance, norm2, N_st)
   implicit none
   BEGIN_DOC
 ! Updates the PT2- and Variance- matching weights.
@@ -27,7 +27,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
   integer, intent(in)          :: N_st
   double precision, intent(in) :: pt2(N_st)
   double precision, intent(in) :: variance(N_st)
-  double precision, intent(in) :: norm(N_st)
+  double precision, intent(in) :: norm2(N_st)
 
   double precision :: avg, rpt2(N_st), element, dt, x
   integer          :: k
@@ -50,7 +50,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
 
   do k=1,N_st
     ! rPT2
-    rpt2(k) = pt2(k)/(1.d0 + norm(k))
+    rpt2(k) = pt2(k)/(1.d0 + norm2(k))
   enddo
 
   avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
@@ -179,7 +179,7 @@ subroutine get_mask_phase(det1, pm, Nint)
 end subroutine
 
 
-subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
+subroutine select_connected(i_generator,E0,pt2,variance,norm2,b,subset,csubset)
   !todo: simplify for kpts
   use bitmasks
   use selection_types
@@ -188,7 +188,7 @@ subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
   type(selection_buffer), intent(inout) :: b
   double precision, intent(inout)  :: pt2(N_states)
   double precision, intent(inout)  :: variance(N_states)
-  double precision, intent(inout)  :: norm(N_states)
+  double precision, intent(inout)  :: norm2(N_states)
   integer :: k,l
   double precision, intent(in)   :: E0(N_states)
 
@@ -209,7 +209,7 @@ subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
       particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
       particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
   enddo
-  call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,b,subset,csubset)
+  call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm2,b,subset,csubset)
   deallocate(fock_diag_tmp)
 end subroutine
 
@@ -258,7 +258,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
 end
 
 
-subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset)
+subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm2,buf,subset,csubset)
   use bitmasks
   use selection_types
   implicit none
@@ -272,7 +272,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   double precision, intent(in)   :: E0(N_states)
   double precision, intent(inout) :: pt2(N_states)
   double precision, intent(inout)  :: variance(N_states)
-  double precision, intent(inout)  :: norm(N_states)
+  double precision, intent(inout)  :: norm2(N_states)
   type(selection_buffer), intent(inout) :: buf
 
   integer                         :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,sze
@@ -746,19 +746,19 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
               call splash_pq_complex(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat_complex, interesting)
               
               if(.not.pert_2rdm)then
-               call fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat_complex, buf)
+               call fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat_complex, buf)
               else
                 print*,irp_here,' not implemented for complex (fill_buffer_double_rdm_complex)'
                 stop -1
-               !call fill_buffer_double_rdm_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat_complex, buf,fullminilist, coef_fullminilist_rev_complex, fullinteresting(0))
+               !call fill_buffer_double_rdm_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat_complex, buf,fullminilist, coef_fullminilist_rev_complex, fullinteresting(0))
               endif
             else
             call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
 
             if(.not.pert_2rdm)then
-             call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
+             call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf)
             else
-             call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
+             call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
             endif
             endif!complex
           end if
@@ -787,7 +787,7 @@ end subroutine
 
 
 
-subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
+subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf)
   use bitmasks
   use selection_types
   implicit none
@@ -799,7 +799,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
   double precision, intent(in)    :: E0(N_states)
   double precision, intent(inout) :: pt2(N_states)
   double precision, intent(inout) :: variance(N_states)
-  double precision, intent(inout) :: norm(N_states)
+  double precision, intent(inout) :: norm2(N_states)
   type(selection_buffer), intent(inout) :: buf
   logical :: ok
   integer :: s1, s2, p1, p2, ib, j, istate
@@ -910,7 +910,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         endif
         pt2(istate) = pt2(istate) + e_pert
         variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
-        norm(istate) = norm(istate) + coef * coef
+        norm2(istate) = norm2(istate) + coef * coef
 
 !!!DEBUG
 !        pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
@@ -2049,7 +2049,7 @@ end
 !                                                                              !
 !==============================================================================!
 
-subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
+subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf)
   !todo: should be okay for complex
   use bitmasks
   use selection_types
@@ -2062,7 +2062,7 @@ subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned
   double precision, intent(in)    :: E0(N_states)
   double precision, intent(inout) :: pt2(N_states)
   double precision, intent(inout) :: variance(N_states)
-  double precision, intent(inout) :: norm(N_states)
+  double precision, intent(inout) :: norm2(N_states)
   type(selection_buffer), intent(inout) :: buf
   logical :: ok
   integer :: s1, s2, p1, p2, ib, j, istate
@@ -2174,7 +2174,7 @@ subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned
         endif
         pt2(istate) = pt2(istate) + e_pert
         variance(istate) = variance(istate) + cdabs(alpha_h_psi * alpha_h_psi)
-        norm(istate) = norm(istate) + cdabs(coef * coef)
+        norm2(istate) = norm2(istate) + cdabs(coef * coef)
 
 !!!DEBUG
 !        integer :: k

src/cipsi/stochastic_cipsi.irp.f

@@ -4,13 +4,13 @@ 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(:), zeros(:)
+  double precision, allocatable  :: pt2(:), variance(:), norm2(:), rpt2(:), zeros(:)
   integer                        :: to_select
   logical, external :: qp_stop
 
   double precision :: rss
   double precision, external :: memory_of_double
-  PROVIDE H_apply_buffer_allocated 
+  PROVIDE H_apply_buffer_allocated
 
   N_iter = 1
   threshold_generators = 1.d0
@@ -19,7 +19,7 @@ subroutine run_stochastic_cipsi
   rss = memory_of_double(N_states)*4.d0
   call check_mem(rss,irp_here)
 
-  allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
+  allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm2(N_states), variance(N_states))
 
   double precision               :: hf_energy_ref
   logical                        :: has
@@ -30,7 +30,7 @@ subroutine run_stochastic_cipsi
   zeros = 0.d0
   pt2 = -huge(1.e0)
   rpt2 = -huge(1.e0)
-  norm = 0.d0
+  norm2 = 0.d0
   variance = huge(1.e0)
 
   if (s2_eig) then
@@ -91,17 +91,12 @@ subroutine run_stochastic_cipsi
 
     pt2 = 0.d0
     variance = 0.d0
-    norm = 0.d0
+    norm2 = 0.d0
-!    if (is_complex) then
+    call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
-!      call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
+      norm2, to_select) ! Stochastic PT2 and selection
-!        norm, to_select) ! Stochastic PT2 and selection
-!    else
-      call zmq_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
-        norm, to_select) ! Stochastic PT2 and selection
-!    endif
 
     do k=1,N_states
-      rpt2(k) = pt2(k)/(1.d0 + norm(k))
+      rpt2(k) = pt2(k)/(1.d0 + norm2(k))
     enddo
 
     correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref)  /     &
@@ -109,8 +104,7 @@ subroutine run_stochastic_cipsi
     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 print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
-    !call print_debug_fci()
 
     call save_energy(psi_energy_with_nucl_rep, rpt2)
 
@@ -139,7 +133,7 @@ subroutine run_stochastic_cipsi
     endif
     call save_wavefunction
     call save_energy(psi_energy_with_nucl_rep, zeros)
-    if (qp_stop()) exit 
+    if (qp_stop()) exit
   enddo
 
   if (.not.qp_stop()) then
@@ -155,21 +149,16 @@ subroutine run_stochastic_cipsi
 
     pt2(:) = 0.d0
     variance(:) = 0.d0
-    norm(:) = 0.d0
+    norm2(:) = 0.d0
-  !  if (is_complex) then
+    call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
-  !    call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
+      norm2,0) ! Stochastic PT2
-  !      norm,0) ! Stochastic PT2
-  !  else
-      call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
-        norm,0) ! Stochastic PT2
-  !  endif
 
     do k=1,N_states
-      rpt2(k) = pt2(k)/(1.d0 + norm(k))
+      rpt2(k) = pt2(k)/(1.d0 + norm2(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 print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
     call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
     call print_extrapolated_energy()
   endif

src/cipsi/zmq_selection.irp.f

@@ -1,4 +1,4 @@
-subroutine ZMQ_selection(N_in, pt2, variance, norm)
+subroutine ZMQ_selection(N_in, pt2, variance, norm2)
   use f77_zmq
   use selection_types
 
@@ -11,7 +11,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
   integer, external              :: omp_get_thread_num
   double precision, intent(out)  :: pt2(N_states)
   double precision, intent(out)  :: variance(N_states)
-  double precision, intent(out)  :: norm(N_states)
+  double precision, intent(out)  :: norm2(N_states)
 
 !  PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
 
@@ -120,10 +120,10 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
     endif
   endif
 
-  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2, variance, norm)  PRIVATE(i) NUM_THREADS(nproc_target+1)
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2, variance, norm2)  PRIVATE(i) NUM_THREADS(nproc_target+1)
   i = omp_get_thread_num()
   if (i==0) then
-    call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
+    call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm2)
   else
     call selection_slave_inproc(i)
   endif
@@ -132,7 +132,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
   do i=N_det+1,N_states
     pt2(i) = 0.d0
     variance(i) = 0.d0
-    norm(i) = 0.d0
+    norm2(i) = 0.d0
   enddo
   if (N_in > 0) then
     if (s2_eig) then
@@ -144,10 +144,10 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
   do k=1,N_states
     pt2(k) = pt2(k) * f(k)
     variance(k) = variance(k) * f(k)
-    norm(k) = norm(k) * f(k)
+    norm2(k) = norm2(k) * f(k)
   enddo
 
-  call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
+  call update_pt2_and_variance_weights(pt2, variance, norm2, N_states)
 
 end subroutine
 
@@ -159,7 +159,7 @@ subroutine selection_slave_inproc(i)
   call run_selection_slave(1,i,pt2_e0_denominator)
 end
 
-subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
+subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm2)
   use f77_zmq
   use selection_types
   use bitmasks
@@ -171,10 +171,10 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
   integer, intent(in)            :: N
   double precision, intent(out)      :: pt2(N_states)
   double precision, intent(out)      :: variance(N_states)
-  double precision, intent(out)      :: norm(N_states)
+  double precision, intent(out)      :: norm2(N_states)
   double precision                   :: pt2_mwen(N_states)
   double precision                   :: variance_mwen(N_states)
-  double precision                   :: norm_mwen(N_states)
+  double precision                   :: norm2_mwen(N_states)
   integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
 
@@ -200,16 +200,16 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
   more = 1
   pt2(:)           = 0d0
   variance(:)      = 0.d0
-  norm(:)          = 0.d0
+  norm2(:)          = 0.d0
   pt2_mwen(:)      = 0.d0
   variance_mwen(:) = 0.d0
-  norm_mwen(:)     = 0.d0
+  norm2_mwen(:)     = 0.d0
   do while (more == 1)
-    call pull_selection_results(zmq_socket_pull, pt2_mwen, variance_mwen, norm_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
+    call pull_selection_results(zmq_socket_pull, pt2_mwen, variance_mwen, norm2_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
 
     pt2(:) += pt2_mwen(:)
     variance(:) += variance_mwen(:)
-    norm(:) += norm_mwen(:)
+    norm2(:) += norm2_mwen(:)
     do i=1, b2%cur
       call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
       if (b2%val(i) > b%mini) exit

src/davidson/diagonalization_hs2_dressed.irp.f

@@ -457,7 +457,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
       if (s2_eig) then
         h_p = s_
         do k=1,shift2
-          h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2
+          h_p(k,k) = h_p(k,k) - expected_s2
         enddo
         if (only_expected_s2) then
           alpha = 0.1d0
@@ -503,7 +503,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
           0.d0, s_, size(s_,1))
 
       do k=1,shift2
-        s2(k) = s_(k,k) + S_z2_Sz
+        s2(k) = s_(k,k)
       enddo
 
       if (only_expected_s2) then

src/davidson/diagonalize_ci.irp.f

@@ -120,7 +120,7 @@ END_PROVIDER
        H_prime(1:N_det,1:N_det) = H_matrix_all_dets(1:N_det,1:N_det) +  &
          alpha * S2_matrix_all_dets(1:N_det,1:N_det)
        do j=1,N_det
-         H_prime(j,j) = H_prime(j,j) + alpha*(S_z2_Sz - expected_s2)
+         H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
        enddo
        call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
        CI_electronic_energy_real(:) = 0.d0

src/determinants/s2.irp.f

@@ -9,24 +9,35 @@ double precision function diag_S_mat_elem(key_i,Nint)
 ! Returns <i|S^2|i>
 ! returns <i|S_+ S_-|i> = <i|S^2|i> - S_z*(S_z-1)
   END_DOC
-  integer                        :: nup, i
+  integer                        :: nup, ntot, i
-  integer(bit_kind)              :: xorvec(N_int_max)
+  integer(bit_kind)              :: xorvec(N_int_max), upvec(N_int_max)
 
   do i=1,Nint
     xorvec(i) = xor(key_i(i,1),key_i(i,2))
   enddo
 
   do i=1,Nint
-    xorvec(i) = iand(xorvec(i),key_i(i,1))
+    upvec(i) = iand(xorvec(i),key_i(i,1))
   enddo
 
+  ! nup is number of alpha unpaired
+  ! ntot is total number of unpaired
   nup = 0
+  ntot = 0
   do i=1,Nint
     if (xorvec(i) /= 0_bit_kind) then
-      nup += popcnt(xorvec(i))
+      ntot += popcnt(xorvec(i))
+      if (upvec(i) /= 0_bit_kind) then
+        nup += popcnt(upvec(i))
+      endif
     endif
   enddo
-  diag_S_mat_elem = dble(nup)
+  
+  double precision :: sz
+  sz = nup - 0.5d0*ntot
+  
+  !<S^2> = <S+ S-> + Sz(Sz-1)
+  diag_S_mat_elem = nup + sz*(sz-1)
 
 end
 
@@ -130,7 +141,7 @@ subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
 
   call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
   do i=1,N_st
-    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + S_z2_Sz
+    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
   enddo
 end
 

src/fci/pt2.irp.f

@@ -36,7 +36,7 @@ subroutine run
   integer                        :: n_det_before, to_select
   double precision               :: threshold_davidson_in
 
-  double precision               :: E_CI_before(N_states), relative_error, error(N_states), variance(N_states), norm(N_states), rpt2(N_states)
+  double precision               :: E_CI_before(N_states), relative_error, error(N_states), variance(N_states), norm2(N_states), rpt2(N_states)
 
   pt2(:) = 0.d0
 
@@ -45,16 +45,16 @@ subroutine run
 
   if (do_pt2) then
     call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
-      norm,0) ! Stochastic PT2
+      norm2,0) ! Stochastic PT2
   else
-    call ZMQ_selection(0, pt2, variance, norm)
+    call ZMQ_selection(0, pt2, variance, norm2)
   endif
 
   do k=1,N_states
-    rpt2(k) = pt2(k)/(1.d0 + norm(k))
+    rpt2(k) = pt2(k)/(1.d0 + norm2(k))
   enddo
 
-  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 print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
 
   call save_energy(E_CI_before,pt2)
 end

travis/compilation.sh

@@ -0,0 +1,16 @@
+#!/bin/bash
+# Stage 2
+
+# Extract cache from config stage
+cd ../
+tar -zxf $HOME/cache/config.tgz
+
+# Configure QP2
+cd qp2
+source ./quantum_package.rc
+ninja -j 1 -v
+
+# Create cache
+cd ..
+tar -zcf $HOME/cache/compil.tgz qp2 && rm $HOME/cache/config.tgz
+

travis/configuration.sh

@@ -0,0 +1,10 @@
+#!/bin/bash
+# Stage 1
+
+# Configure QP2
+./configure --install all --config ./config/travis.cfg
+
+# Create cache
+cd ../
+tar -zcf $HOME/cache/config.tgz qp2
+

travis/testing.sh

@@ -0,0 +1,16 @@
+#!/bin/bash
+# Stage 3
+
+# Extract cache from compile stage
+cd ../
+tar -zxf $HOME/cache/compil.tgz
+
+# Configure QP2
+cd qp2
+source ./quantum_package.rc
+qp_test -a && rm $HOME/cache/compil.tgz
+
+
+
+
+