Fixed travis

plugins/Generators_CAS/generators.irp.f

@@ -7,7 +7,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
   END_DOC
   integer                        :: i,k,l
   logical                        :: good
-  call write_time(output_determinants)
+  call write_time(6)
   N_det_generators = 0
   do i=1,N_det
     do l=1,n_cas_bitmask
@@ -28,7 +28,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
     endif
   enddo
   N_det_generators = max(N_det_generators,1)
-  call write_int(output_determinants,N_det_generators,'Number of generators')
+  call write_int(6,N_det_generators,'Number of generators')
 END_PROVIDER
 
  BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]

plugins/Generators_restart/generators.irp.f

@@ -14,7 +14,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
  else
   print*,'PB in generators restart !!!'
  endif
- call write_int(output_determinants,N_det_generators,'Number of generators')
+ call write_int(6,N_det_generators,'Number of generators')
 END_PROVIDER
 
 

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -211,7 +211,7 @@ END_PROVIDER
        call davidson_diag_mrcc_HS2(psi_det,eigenvectors,             &
            size(eigenvectors,1),                                     &
            eigenvalues,N_det,N_states,N_states_diag,N_int,           &
-           output_determinants,mrcc_state)
+           6,mrcc_state)
        CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
        CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
      enddo
@@ -316,12 +316,12 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
   
   integer                        :: j
   character*(8)                  :: st
-  call write_time(output_determinants)
+  call write_time(6)
   do j=1,min(N_det,N_states)
     write(st,'(I4)') j
     CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
-    call write_double(output_determinants,CI_energy_dressed(j),'Energy of state '//trim(st))
+    call write_double(6,CI_energy_dressed(j),'Energy of state '//trim(st))
-    call write_double(output_determinants,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
+    call write_double(6,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
   enddo
 
 END_PROVIDER

plugins/Selectors_no_sorted/selectors.irp.f

@@ -8,11 +8,11 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
  END_DOC
  integer :: i
  double precision :: norm
- call write_time(output_determinants)
+ call write_time(6)
  norm = 0.d0
  N_det_selectors = N_det
  N_det_selectors = max(N_det_selectors,1)
- call write_int(output_determinants,N_det_selectors,'Number of selectors')
+ call write_int(6,N_det_selectors,'Number of selectors')
 END_PROVIDER
 
 

plugins/Symmetry/Symmetry.main.irp.f

@@ -3,9 +3,17 @@ program Symmetry
   BEGIN_DOC
 ! TODO
   END_DOC
-  integer :: i, j
+  integer :: i, j, k
   character*8 :: sym
 
+do k=1,n_irrep
+  print *,  sym_operation(k)
+  do i=1,mo_tot_num
+    print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k))
+  enddo
+  print *,  ''
+enddo
+
   print *,  'Molecule is linear:  ', molecule_is_linear
   print *,  'Has center of inversion:  ', molecule_has_center_of_inversion
   print *,  'Has S2n improper rotation:  ', molecule_has_improper_rotation
@@ -17,5 +25,4 @@ program Symmetry
   do i=1,n_irrep
     print *,  i, real(character_table(i,:))
   enddo
-  PROVIDE mo_sym
 end

plugins/Symmetry/aos.irp.f

@@ -22,15 +22,19 @@ subroutine generate_sym_coord(n_sym_points,result)
   BEGIN_DOC
   ! xyz coordinates of points to check the symmetry, drawn uniformly in the molecular box.
   END_DOC
-  integer                        :: i, xyz
+  integer                        :: i, iop
   
-  do i=1,n_sym_points
+  double precision, external :: halton_ranf
-    call random_number(result(1,i))
+  do i=1,n_sym_points,n_irrep
-    call random_number(result(2,i))
+    result(1,i) = sym_box(1,1) + halton_ranf(1) * (sym_box(1,2)-sym_box(1,1))
-    call random_number(result(3,i))
+    result(2,i) = sym_box(1,1) + halton_ranf(2) * (sym_box(2,2)-sym_box(2,1))
+    result(3,i) = sym_box(1,1) + halton_ranf(3) * (sym_box(3,2)-sym_box(3,1))
+    do iop=2,n_irrep
+      if (iop-1+i > n_sym_points) exit
+      call dgemm('N','N',3,1,3,1.d0,sym_transformation_matrices(1,1,iop), &
+        size(sym_transformation_matrices,1),&
+        result(1,i),size(result,1),0.d0,result(1,i+iop-1),size(result,1))
     enddo
-  do xyz=1,3
-    result(xyz,1:n_sym_points) = sym_box(xyz,1) + result(xyz,:) * (sym_box(xyz,2)-sym_box(xyz,1))
   enddo
   
 end

plugins/Symmetry/find_sym.irp.f

@@ -47,6 +47,7 @@ BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ]
   logical                        :: found
   double precision, external     :: u_dot_u
   integer                        :: iorder, iaxis
+
   do iaxis=1,3
     do iorder=12,2,-1
       sym_rotation_axis(iaxis) = iorder
@@ -300,14 +301,6 @@ BEGIN_PROVIDER [ character*16, point_group ]
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ character*8, mo_symmetry ]
- implicit none
- BEGIN_DOC
- ! Symmetry of the MOs
- END_DOC
- integer :: i,j
-END_PROVIDER
-
 
 BEGIN_PROVIDER [ integer, n_irrep ]
  implicit none
@@ -369,105 +362,6 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
   double precision               :: sym_operations_on_mos(mo_tot_num)
   logical                        :: possible_irrep(n_irrep,mo_tot_num)
 
-  n_sym_points = 10
-  allocate(val(n_sym_points,mo_tot_num,2), sym_points(3,n_sym_points), ref_points(3,n_sym_points))
-
-  call generate_sym_coord(n_sym_points,ref_points)
-  call compute_sym_mo_values(ref_points,n_sym_points,val(1,1,2))
-
-  possible_irrep = .True.
-  do iop=1,n_irrep
-    if (sym_operation(iop) == 'E') then
-      cycle
-    endif
-
-    if (sym_operation(iop) == 'i') then
-      do ipoint=1,n_sym_points
-        call sym_apply_inversion(ref_points(1,ipoint),sym_points(1,ipoint))
-      enddo
-    else if (sym_operation(iop) == 'sh') then
-      do ipoint=1,n_sym_points
-        call sym_apply_reflexion(molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-      enddo
-    else if (sym_operation(iop) == 's') then
-      do ipoint=1,n_sym_points
-        call sym_apply_reflexion(molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-      enddo
-    else if (sym_operation(iop) == 'sv') then 
-      do ipoint=1,n_sym_points
-        call sym_apply_reflexion(molecule_ternary_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-      enddo
-    else if (sym_operation(iop) == 'sd') then
-      angle = dble(maxval(sym_rotation_axis))
-      do ipoint=1,n_sym_points
-        call sym_apply_diagonal_reflexion(angle,molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-      enddo
-    else if (sym_operation(iop) == 'C2''') then 
-      angle = 2.d0
-      do ipoint=1,n_sym_points
-        call sym_apply_rotation(angle,molecule_secondary_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-      enddo
-    else if (sym_operation(iop) == 'C2"') then 
-      angle = 2.d0
-      do ipoint=1,n_sym_points
-        call sym_apply_rotation(angle,molecule_ternary_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-      enddo
-    else
-      do l=2,len(sym_operation(iop))
-        if (sym_operation(iop)(l:l) == '^') exit
-      enddo
-      read(sym_operation(iop)(2:l-1), *) iangle
-      if (l == len(sym_operation(iop))+1) then
-        l=1
-      else
-        read(sym_operation(iop)(l+1:), *, err=10, end=10) l
-        10 continue
-      endif
-      angle = dble(iangle)/(dble(l))
-      if (sym_operation(iop)(1:1) == 'C') then 
-        do ipoint=1,n_sym_points
-          call sym_apply_rotation(angle,molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-        enddo
-      else if (sym_operation(iop)(1:1) == 'S') then 
-        do ipoint=1,n_sym_points
-          call sym_apply_improper_rotation(angle,molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint))
-        enddo
-      endif
-    endif
-
-    call compute_sym_mo_values(sym_points,n_sym_points,val(1,1,1))
-
-    print *,  sym_operation(iop)
-    double precision :: icount
-    do imo=1,mo_tot_num
-      sym_operations_on_mos(imo) = 0.d0
-      icount = 0
-      do ipoint=1,n_sym_points
-        double precision :: x
-        if (dabs(val(ipoint,imo,1)) < 1.d-5) cycle
-        icount += 1.d0 
-        x =  val(ipoint,imo,1)/val(ipoint,imo,2)
-        if (dabs(x) > 1.d0) then
-          x = 1.d0/x
-        endif
-        sym_operations_on_mos(imo) += x
-      enddo
-      sym_operations_on_mos(imo) *= 1.d0/icount
-      if (dabs(sym_operations_on_mos(imo) - 1.d0) < 1.d-2) then
-        sym_operations_on_mos(imo) = 1.d0
-      else if (dabs(sym_operations_on_mos(imo) + 1.d0) < 1.d-2) then
-        sym_operations_on_mos(imo) = -1.d0
-      else if (dabs(sym_operations_on_mos(imo)) < 1.d-2) then
-        sym_operations_on_mos(imo) = 0.d0
-      endif
-      print *, imo,  sym_operations_on_mos(imo)
-      do i=1,n_irrep
-        if (dabs(character_table(i,iop) - sym_operations_on_mos(imo)) > 1.d-2) then
-          possible_irrep(i,imo) = .False.
-        endif
-      enddo
-    enddo
-  enddo
   do imo=1,mo_tot_num
     print *,  'MO ', imo
     do i=1,n_irrep

plugins/Symmetry/nuclei.irp.f

@@ -69,26 +69,26 @@ BEGIN_PROVIDER [ double precision, nucl_coord_sym,  (nucl_num,3) ]
      character*(64), parameter      :: ft= '(A16, 4(1X,A12  ))'
      double precision, parameter    :: a0= 0.529177249d0
      
-     call write_time(output_Nuclei)
+     call write_time(6)
-     write(output_Nuclei,'(A)') ''
+     write(6,'(A)') ''
-     write(output_Nuclei,'(A)') 'Nuclear Coordinates in standard orientation (Angstroms)'
+     write(6,'(A)') 'Nuclear Coordinates in standard orientation (Angstroms)'
-     write(output_Nuclei,'(A)') '======================================================='
+     write(6,'(A)') '======================================================='
-     write(output_Nuclei,'(A)') ''
+     write(6,'(A)') ''
-     write(output_Nuclei,ft)                                         &
+     write(6,ft)                                         &
          '================','============','============','============','============'
-     write(output_Nuclei,*)                                          &
+     write(6,*)                                          &
          '     Atom          Charge          X            Y            Z '
-     write(output_Nuclei,ft)                                         &
+     write(6,ft)                                         &
          '================','============','============','============','============'
      do i=1,nucl_num
-       write(output_Nuclei,f) nucl_label(i), nucl_charge(i),         &
+       write(6,f) nucl_label(i), nucl_charge(i),         &
            nucl_coord_sym(i,1)*a0,                                       &
            nucl_coord_sym(i,2)*a0,                                       &
            nucl_coord_sym(i,3)*a0
      enddo
-     write(output_Nuclei,ft)                                         &
+     write(6,ft)                                         &
          '================','============','============','============','============'
-     write(output_Nuclei,'(A)') ''
+     write(6,'(A)') ''
      
    endif
    

plugins/Symmetry/sym_operation.irp.f

@@ -23,7 +23,7 @@ subroutine sym_apply_diagonal_reflexion(angle,iaxis,point_in,point_out)
   double precision :: point_tmp1(3), point_tmp2(3)
   integer :: iaxis2
   iaxis2 = mod(iaxis,3)+1
-  iaxis2 = mod(iaxis2,3)+1
+!  iaxis2 = mod(iaxis2,3)+1
   call sym_apply_rotation(-angle,iaxis,point_in,point_tmp1)
   call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2)
   call sym_apply_rotation(angle,iaxis,point_tmp2,point_out)

plugins/mrcepa0/dressing.irp.f

@@ -963,6 +963,19 @@ END_PROVIDER
         enddo
       end do
     end do
+!  else if(mrmode == 10) then
+!    do i = 1, N_det_ref
+!      do i_state = 1, N_states
+!        delta_ii(i_state,i)= delta_ii_mrsc2(i_state,i)
+!        delta_ii_s2(i_state,i)= delta_ii_s2_mrsc2(i_state,i)
+!      enddo
+!      do j = 1, N_det_non_ref
+!        do i_state = 1, N_states
+!          delta_ij(i_state,j,i) = delta_ij_mrsc2(i_state,j,i)
+!          delta_ij_s2(i_state,j,i) = delta_ij_s2_mrsc2(i_state,j,i)
+!        enddo
+!      end do
+!    end do
   else if(mrmode == 5) then
     do i = 1, N_det_ref
       do i_state = 1, N_states

src/Nuclei/nuclei.irp.f

@@ -8,7 +8,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord,  (nucl_num,3) ]
    
    if (mpi_master) then
      double precision, allocatable  :: buffer(:,:)
-     nucl_coord_input = 0.d0
+     nucl_coord = 0.d0
      allocate (buffer(nucl_num,3))
      buffer = 0.d0
      logical                        :: has