added Torus param

src/ao_basis/EZFIO.cfg

@@ -79,3 +79,16 @@ doc: If true, use cosgtos for AO integrals
 interface: ezfio
 default: False
 
+[do_torus]
+type: logical
+doc: If true, use torus implementation
+interface: ezfio
+default: False
+
+[torus_length]
+type: double precision
+doc: Torus lenghts
+size: (3)
+interface: ezfio, provider
+
+

src/ao_basis/torus.irp.f

@@ -0,0 +1,33 @@
+BEGIN_PROVIDER [ logical, do_torus ]
+  implicit none
+  BEGIN_DOC
+! If true, use Torus integrals for AO integrals
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  do_torus = .False.
+  if (mpi_master) then
+    call ezfio_has_ao_basis_do_torus(has)
+    if (has) then
+      call ezfio_get_ao_basis_do_torus(do_torus)
+    else
+      call ezfio_set_ao_basis_do_torus(do_torus)
+    endif
+  endif
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    include 'mpif.h'
+    integer :: ierr
+    call MPI_BCAST( do_tors, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      stop 'Unable to read do_torus with MPI'
+    endif
+  IRP_ENDIF
+
+!  call write_time(6)
+
+END_PROVIDER

src/ao_one_e_ints/ao_overlap.irp.f

@@ -42,6 +42,17 @@
         enddo
       enddo
 
+    elseif(do_torus) then
+
+      do j = 1, ao_num
+        do i = 1, ao_num
+          ao_overlap  (i,j) = ao_overlap_torus  (i,j) 
+          ao_overlap_x(i,j) = ao_overlap_torus_x(i,j)
+          ao_overlap_y(i,j) = ao_overlap_torus_y(i,j)
+          ao_overlap_z(i,j) = ao_overlap_torus_z(i,j)
+        enddo
+      enddo
+
     else
 
       dim1=100

src/ao_one_e_ints/aos_torus.irp.f

@@ -0,0 +1,82 @@
+
+! ---
+
+ BEGIN_PROVIDER [ double precision, ao_overlap_torus  , (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_overlap_torus_x, (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_overlap_torus_y, (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_overlap_torus_z, (ao_num, ao_num) ]
+
+  BEGIN_DOC
+  ! Overlap between atomic basis functions:
+  !
+  ! TODO
+  !
+  ! :math:`\int \chi_i(r) \chi_j(r) dr`
+  END_DOC
+
+  implicit none
+  integer          :: i, j, n, l, dim1, power_A(3), power_B(3)
+  double precision :: overlap, overlap_x, overlap_y, overlap_z
+  double precision :: alpha, beta, c
+  double precision :: A_center(3), B_center(3)
+
+  PROVIDE torus_length
+  print*, ' torus Lx = ', torus_length(1)
+  print*, ' torus Ly = ', torus_length(2)
+  print*, ' torus Lz = ', torus_length(3)
+
+  ao_overlap_torus   = 0.d0
+  ao_overlap_torus_x = 0.d0
+  ao_overlap_torus_y = 0.d0
+  ao_overlap_torus_z = 0.d0
+
+!  dim1=100
+!  !$OMP PARALLEL DO SCHEDULE(GUIDED) &
+!  !$OMP DEFAULT(NONE) &
+!  !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
+!  !$OMP  overlap_x,overlap_y, overlap_z, overlap, &
+!  !$OMP  alpha, beta,i,j,c) &
+!  !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
+!  !$OMP  ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
+!  !$OMP  ao_expo_ordered_transp,dim1)
+!  do j=1,ao_num
+!  A_center(1) = nucl_coord( ao_nucl(j), 1 )
+!  A_center(2) = nucl_coord( ao_nucl(j), 2 )
+!  A_center(3) = nucl_coord( ao_nucl(j), 3 )
+!  power_A(1)  = ao_power( j, 1 )
+!  power_A(2)  = ao_power( j, 2 )
+!  power_A(3)  = ao_power( j, 3 )
+!  do i= 1,ao_num
+!    B_center(1) = nucl_coord( ao_nucl(i), 1 )
+!    B_center(2) = nucl_coord( ao_nucl(i), 2 )
+!    B_center(3) = nucl_coord( ao_nucl(i), 3 )
+!    power_B(1)  = ao_power( i, 1 )
+!    power_B(2)  = ao_power( i, 2 )
+!    power_B(3)  = ao_power( i, 3 )
+!    do n = 1,ao_prim_num(j)
+!    alpha = ao_expo_ordered_transp(n,j)
+!    do l = 1, ao_prim_num(i)
+!      beta = ao_expo_ordered_transp(l,i)
+!      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
+!      c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
+!      ao_overlap(i,j) += c * overlap
+!      if(isnan(ao_overlap(i,j)))then
+!       print*,'i,j',i,j
+!       print*,'l,n',l,n
+!       print*,'c,overlap',c,overlap
+!       print*,overlap_x,overlap_y,overlap_z
+!       stop
+!      endif
+!      ao_overlap_x(i,j) += c * overlap_x
+!      ao_overlap_y(i,j) += c * overlap_y
+!      ao_overlap_z(i,j) += c * overlap_z
+!    enddo
+!    enddo
+!  enddo
+!  enddo
+!  !$OMP END PARALLEL DO
+
+END_PROVIDER
+
+! ---
+