Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

bin/qp_plugins

@@ -6,6 +6,7 @@ Usage:
        qp_plugins download <url> [-n <name>]
        qp_plugins install <name>...
        qp_plugins uninstall <name>
+       qp_plugins remove    <name>
        qp_plugins update [-r <repo>]
        qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
 
@@ -24,6 +25,8 @@ Options:
 
     uninstall                 Uninstall a plugin
 
+    remove                    Uninstall a plugin
+
     update                    Update the repository 
 
     create
@@ -274,7 +277,7 @@ def main(arguments):
             subprocess.check_call(["qp_create_ninja", "update"])
             print("[ OK ]")
 
-    elif arguments["uninstall"]:
+    elif arguments["uninstall"] or arguments["remove"]:
 
         m_instance = ModuleHandler([QP_SRC])
         d_descendant = m_instance.dict_descendant

configure

@@ -66,7 +66,6 @@ function execute () {
 }
 
 PACKAGES=""
-echo $@
 
 
 while getopts "d:c:i:h" c ; do
@@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do
             help
             exit 0;;
         *)
-            error $(basename $0)": unknown option $c, try --help"
+            error $(basename $0)": unknown option $c, try -h for help"
             exit 2;;
     esac
 done

etc/qp.rc

@@ -204,6 +204,9 @@ _qp_Complete()
           uninstall)
             COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
             return 0;;
+          remove)
+            COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
+            return 0;;
           create)
             COMPREPLY=( $(compgen -W "-n " -- $cur ) )
             return 0;;

scripts/module/module_handler.py

@@ -116,6 +116,7 @@ def get_l_module_descendant(d_child, l_module):
                 print("Error: ", file=sys.stderr)
                 print("`{0}` is not a submodule".format(module), file=sys.stderr)
                 print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
+#                pass
                 sys.exit(1)
 
     return list(set(l))

src/becke_numerical_grid/grid_becke_vector.irp.f

@@ -58,3 +58,17 @@ END_PROVIDER
   enddo
 
 END_PROVIDER
+
+BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
+  implicit none
+  BEGIN_DOC
+! Transposed final_grid_points
+  END_DOC
+
+  integer :: i,j
+  do j=1,3
+    do i=1,n_points_final_grid
+      final_grid_points_transp(i,j) = final_grid_points(j,i)
+    enddo
+  enddo
+END_PROVIDER

src/csf/conversion.irp.f

@@ -38,6 +38,8 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
 
   integer s, bfIcfg
   integer countcsf
+  integer MS
+  MS = elec_alpha_num-elec_beta_num
   countcsf = 0
   phasedet = 1.0d0
   do i = 1,N_configuration
@@ -56,12 +58,17 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
       enddo
     enddo
 
-    s = 0
+    s = 0 ! s == total number of SOMOs
     do k=1,N_int
       if (psi_configuration(k,1,i) == 0_bit_kind) cycle
       s = s + popcnt(psi_configuration(k,1,i))
     enddo
+
+    if(iand(s,1) .EQ. 0) then
+      bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
+    else
       bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
+    endif
 
     ! perhaps blocking with CFGs of same seniority
     ! can be more efficient

src/csf/sigma_vector.irp.f

@@ -65,23 +65,9 @@
       dimcsfpercfg = 2
     else
       if(iand(MS,1) .EQ. 0) then
-        !dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
+        dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
-        binom1 = dexp(logabsgamma(1.0d0*(i+1))                            &
-                    - logabsgamma(1.0d0*((i/2)+1))                        &
-                    - logabsgamma(1.0d0*(i-((i/2))+1)));
-        binom2 = dexp(logabsgamma(1.0d0*(i+1))                            &
-                    - logabsgamma(1.0d0*(((i/2)+1)+1))                    &
-                    - logabsgamma(1.0d0*(i-((i/2)+1)+1)));
-        dimcsfpercfg = max(1,nint(binom1 - binom2))
       else
-        !dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
+        dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
-        binom1 = dexp(logabsgamma(1.0d0*(i+1))                            &
-                    - logabsgamma(1.0d0*(((i+1)/2)+1))                    &
-                    - logabsgamma(1.0d0*(i-(((i+1)/2))+1)));
-        binom2 = dexp(logabsgamma(1.0d0*(i+1))                            &
-                    - logabsgamma(1.0d0*((((i+3)/2)+1)+1))                &
-                    - logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
-        dimcsfpercfg = max(1,nint(binom1 - binom2))
       endif
     endif
     n_CSF += ncfg * dimcsfpercfg

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -299,7 +299,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
       shift  = N_st_diag*(iter-1)
       shift2 = N_st_diag*iter
 
-      if ((iter > 1).or.(itertot == 1)) then
+!      if ((iter > 1).or.(itertot == 1)) then
         ! Compute |W_k> = \sum_i |i><i|H|u_k>
         ! -----------------------------------
 
@@ -309,10 +309,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
         else
             call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
         endif
-      else
+!      else
-         ! Already computed in update below
+!         ! Already computed in update below
-         continue
+!         continue
-      endif
+!      endif
 
       if (dressing_state > 0) then
 
@@ -508,17 +508,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
 
     enddo
 
-    ! Re-contract U and update W
+    ! Re-contract U
-    ! --------------------------------
+    ! -------------
-
-    call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0,      &
-        W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
-    do k=1,N_st_diag
-      do i=1,sze_csf
-        W_csf(i,k) = u_in(i,k)
-      enddo
-    enddo
-    call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
 
     call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0,      &
         U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))

src/davidson/diagonalization_hs2_dressed.irp.f

@@ -349,7 +349,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
       shift  = N_st_diag*(iter-1)
       shift2 = N_st_diag*iter
 
-      if ((iter > 1).or.(itertot == 1)) then
+!      if ((iter > 1).or.(itertot == 1)) then
         ! Compute |W_k> = \sum_i |i><i|H|u_k>
         ! -----------------------------------
 
@@ -359,10 +359,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
             call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
         endif
         S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
-      else
+!      else
-         ! Already computed in update below
+!         ! Already computed in update below
-         continue
+!         continue
-      endif
+!      endif
 
       if (dressing_state > 0) then
 

src/davidson/diagonalize_ci.irp.f

@@ -1,9 +1,9 @@
-
 BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
   implicit none
   BEGIN_DOC
   ! :c:data:`n_states` lowest eigenvalues of the |CI| matrix
   END_DOC
+  PROVIDE distributed_davidson
 
   integer                        :: j
   character*(8)                  :: st
@@ -247,6 +247,7 @@ subroutine diagonalize_CI
 !  eigenstates of the |CI| matrix.
   END_DOC
   integer                        :: i,j
+  PROVIDE distributed_davidson
   do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = CI_eigenvectors(i,j)

src/davidson_dressed/diagonalize_ci.irp.f

@@ -38,6 +38,8 @@ END_PROVIDER
    double precision, allocatable  :: s2_eigvalues(:)
    double precision, allocatable  :: e_array(:)
    integer, allocatable           :: iorder(:)
+    logical                        :: converged
+    logical                        :: do_csf
   
    PROVIDE threshold_davidson nthreads_davidson
    ! Guess values for the "N_states" states of the CI_eigenvectors_dressed
@@ -53,6 +55,8 @@ END_PROVIDER
      enddo
    enddo
   
+   do_csf = s2_eig .and. only_expected_s2 .and. csf_based
+  
    if (diag_algorithm == "Davidson") then
   
      do j=1,min(N_states,N_det)
@@ -60,14 +64,78 @@ END_PROVIDER
          CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
        enddo
      enddo
-    logical :: converged
      converged = .False.
+     if (do_csf) then
+       call davidson_diag_H_csf(psi_det,CI_eigenvectors_dressed, &
+         size(CI_eigenvectors_dressed,1),CI_electronic_energy_dressed, &
+         N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
+     else
        call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
          size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
          N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
+     endif
+
+     integer :: N_states_diag_save
+     N_states_diag_save = N_states_diag
+     do while (.not.converged)
+        double precision, allocatable :: CI_electronic_energy_tmp (:)
+        double precision, allocatable :: CI_eigenvectors_tmp (:,:)
+        double precision, allocatable :: CI_s2_tmp (:)
+
+        N_states_diag  *= 2
+        TOUCH N_states_diag
+
+        if (do_csf) then
+
+          allocate (CI_electronic_energy_tmp (N_states_diag) )
+          allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
+
+          CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
+          CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
+
+          call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
+            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
+            N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
+
+          CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
+          CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
+
+          deallocate (CI_electronic_energy_tmp)
+          deallocate (CI_eigenvectors_tmp)
+
+        else
+
+          allocate (CI_electronic_energy_tmp (N_states_diag) )
+          allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
+          allocate (CI_s2_tmp (N_states_diag) )
+
+          CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
+          CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
+          CI_s2_tmp(1:N_states_diag_save) = CI_eigenvectors_s2_dressed(1:N_states_diag_save)
+
+          call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
+            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
+            N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
+
+          CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
+          CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
+          CI_eigenvectors_s2_dressed(1:N_states_diag_save) = CI_s2_tmp(1:N_states_diag_save)
+
+          deallocate (CI_electronic_energy_tmp)
+          deallocate (CI_eigenvectors_tmp)
+          deallocate (CI_s2_tmp)
+
+        endif
+
+     enddo
+     if (N_states_diag > N_states_diag_save) then
+       N_states_diag = N_states_diag_save
+       TOUCH N_states_diag
+     endif
   
    else if (diag_algorithm == "Lapack") then
   
+     print *,  'Diagonalization of H using Lapack'
      allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
      allocate (eigenvalues(N_det))
   

src/determinants/spindeterminants.irp.f

@@ -585,7 +585,7 @@ END_PROVIDER
   enddo
   !$OMP ENDDO
   !$OMP END PARALLEL
-  call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1)
+  call i8sort(to_sort, psi_bilinear_matrix_transp_order, N_det)
   call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
   call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
   !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l)

src/utils/set_multiple_levels_omp.irp.f

@@ -8,7 +8,7 @@ subroutine set_multiple_levels_omp(activate)
   logical, intent(in) :: activate
 
   if (activate) then
-    call omp_set_max_active_levels(5)
+    call omp_set_max_active_levels(3)
 
     IRP_IF SET_NESTED
       call omp_set_nested(.True.)

src/utils/sort.irp.f

@@ -356,7 +356,8 @@ BEGIN_TEMPLATE
   if ( isize < 32) then
     call insertion_$Xsort(x,iorder,isize)
   else
-    call $Xradix_sort(x,iorder,isize,-1)
+!    call $Xradix_sort(x,iorder,isize,-1)
+    call quick_$Xsort(x,iorder,isize)
   endif
  end subroutine $Xsort
 
@@ -450,7 +451,8 @@ BEGIN_TEMPLATE
   if ( isize < 32) then
     call insertion_$Xsort(x,iorder,isize)
   else
-    call $Xradix_sort(x,iorder,isize,-1)
+!    call $Xradix_sort(x,iorder,isize,-1)
+    call quick_$Xsort(x,iorder,isize)
   endif
  end subroutine $Xsort