Factorized pt2 data

src/cipsi/cipsi.irp.f

@@ -64,7 +64,6 @@ subroutine run_cipsi
   endif
 
   double precision :: correlation_energy_ratio
-  double precision :: error(N_states)
 
   correlation_energy_ratio = 0.d0
 
@@ -86,7 +85,7 @@ subroutine run_cipsi
       threshold_generators_save = threshold_generators
       threshold_generators = 1.d0
       SOFT_TOUCH threshold_generators
-      call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,error, 0) ! Stochastic PT2
+      call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error, 0) ! Stochastic PT2
       threshold_generators = threshold_generators_save
       SOFT_TOUCH threshold_generators
     else
@@ -103,10 +102,7 @@ subroutine run_cipsi
 
     call write_double(6,correlation_energy_ratio, 'Correlation ratio')
     call print_summary(psi_energy_with_nucl_rep, &
-       pt2_data % pt2, error, &
+       pt2_data, N_det,N_occ_pattern,N_states,psi_s2)
-       pt2_data % variance,   &
-       pt2_data % norm2,      &
-       N_det,N_occ_pattern,N_states,psi_s2)
 
     call save_energy(psi_energy_with_nucl_rep, rpt2)
 
@@ -143,7 +139,7 @@ subroutine run_cipsi
       pt2_data % norm2(:) = 0.d0
       threshold_generators = 1d0
       SOFT_TOUCH threshold_generators
-      call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, relative_error, error, 0) ! Stochastic PT2
+      call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, relative_error, 0) ! Stochastic PT2
       SOFT_TOUCH threshold_generators
     endif
     print *,  'N_det             = ', N_det
@@ -158,10 +154,7 @@ subroutine run_cipsi
 
     call save_energy(psi_energy_with_nucl_rep, rpt2)
     call print_summary(psi_energy_with_nucl_rep(1:N_states), &
-      pt2_data % pt2, error, &
+      pt2_data, N_det,N_occ_pattern,N_states,psi_s2)
-      pt2_data % variance,   &
-      pt2_data % 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/pt2_stoch_routines.irp.f

@@ -107,7 +107,7 @@ end function
 
 
 
-subroutine ZMQ_pt2(E, pt2_data, relative_error, error, N_in)
+subroutine ZMQ_pt2(E, pt2_data, relative_error, N_in)
   use f77_zmq
   use selection_types
 
@@ -117,7 +117,6 @@ subroutine ZMQ_pt2(E, pt2_data, relative_error, error, N_in)
   integer, intent(in)            :: N_in
 !  integer, intent(inout)         :: N_in
   double precision, intent(in)   :: relative_error, E(N_states)
-  double precision, intent(out)  :: error(N_states)
   type(pt2_type), intent(inout)  :: pt2_data
 !
   integer                        :: i, N
@@ -137,11 +136,7 @@ subroutine ZMQ_pt2(E, pt2_data, relative_error, error, N_in)
   endif
 
   if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
-    pt2_data % pt2=0.d0
+    call ZMQ_selection(N_in, pt2_data)
-    pt2_data % variance=0.d0
-    pt2_data % norm2=0.d0
-    call ZMQ_selection(N_in, pt2_data % pt2, pt2_data % variance, pt2_data % norm2)
-    error(:) = 0.d0
   else
 
     N = max(N_in,1) * N_states
@@ -304,10 +299,9 @@ subroutine ZMQ_pt2(E, pt2_data, relative_error, error, N_in)
 
         call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w(1,1), w(1,2), w(1,3), w(1,4), b, N)
         pt2_data % pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1)
-        error(pt2_stoch_istate) = w(pt2_stoch_istate,2)
+        pt2_data % pt2_err(pt2_stoch_istate) = w(pt2_stoch_istate,2)
         pt2_data % variance(pt2_stoch_istate) = w(pt2_stoch_istate,3)
         pt2_data % norm2(pt2_stoch_istate) = w(pt2_stoch_istate,4)
-        !TODO SEGV
 
       else
         call pt2_slave_inproc(i)
@@ -334,9 +328,6 @@ subroutine ZMQ_pt2(E, pt2_data, relative_error, error, N_in)
     state_average_weight(:) = state_average_weight_save(:)
     TOUCH state_average_weight
   endif
-  do k=N_det+1,N_states
-    pt2_data % pt2(k) = 0.d0
-  enddo
 
   call update_pt2_and_variance_weights(pt2_data, N_states)
 

src/cipsi/pt2_type.irp.f

@@ -0,0 +1,74 @@
+subroutine pt2_alloc(pt2_data,N)
+  implicit none
+  use selection_types
+  type(pt2_type), intent(inout) :: pt2_data
+  integer, intent(in)           :: N
+  integer :: k
+
+  allocate(pt2_data % pt2(N)           &
+          ,pt2_data % pt2_err(N)       &
+          ,pt2_data % variance(N)      &
+          ,pt2_data % variance_err(N)  &
+          ,pt2_data % norm2(N)         &
+          ,pt2_data % norm2_err(N)     &
+          ,pt2_data % rpt2(N)          &
+          ,pt2_data % rpt2_err(N)      &
+          ,pt2_data % overlap(N,N)     &
+          ,pt2_data % overlap_err(N,N) &
+          )
+
+  pt2_data % pt2(:)           = 0.d0
+  pt2_data % pt2_err(:)       = 0.d0
+  pt2_data % variance(:)      = 0.d0
+  pt2_data % variance_err(:)  = 0.d0
+  pt2_data % norm2(:)         = 0.d0
+  pt2_data % norm2_err(:)     = 0.d0
+  pt2_data % rpt2(:)          = 0.d0
+  pt2_data % rpt2_err(:)      = 0.d0
+  pt2_data % overlap(:,:)     = 0.d0
+  pt2_data % overlap_err(:,:) = 0.d0
+
+  do k=1,N
+    pt2_data % overlap(k,k) = 1.d0
+  enddo
+end subroutine
+
+subroutine pt2_dealloc(pt2_data)
+  implicit none
+  use selection_types
+  type(pt2_type), intent(inout) :: pt2_data
+  deallocate(pt2_data % pt2         &
+            ,pt2_data % pt2_err     &
+            ,pt2_data % variance    &
+            ,pt2_data % variance_err&
+            ,pt2_data % norm2       &
+            ,pt2_data % norm2_err   &
+            ,pt2_data % rpt2        &
+            ,pt2_data % rpt2_err    &
+            ,pt2_data % overlap     &
+            ,pt2_data % overlap_err &
+            )
+end subroutine
+
+subroutine pt2_add(p1, p2)
+  implicit none
+  use selection_types
+  BEGIN_DOC
+! p1 += p2
+  END_DOC
+  type(pt2_type), intent(inout) :: p1
+  type(pt2_type), intent(in)    :: p2
+
+  p1 % pt2(:)            += p2 % pt2(:)
+  p1 % pt2_err(:)        += p2 % pt2_err(:)
+  p1 % rpt2(:)           += p2 % rpt2(:)
+  p1 % rpt2_err(:)       += p2 % rpt2_err(:)
+  p1 % variance(:)       += p2 % variance(:)
+  p1 % variance_err(:)   += p2 % variance_err(:)
+  p1 % norm2(:)          += p2 % norm2(:)
+  p1 % norm2_err(:)      += p2 % norm2_err(:)
+  p1 % overlap(:,:)      += p2 % overlap(:,:)
+  p1 % overlap_err(:,:)  += p2 % overlap_err(:,:)
+end subroutine
+
+

src/cipsi/selection_types.f90

@@ -8,8 +8,17 @@ module selection_types
 
   type pt2_type
     double precision, allocatable :: pt2(:)
+    double precision, allocatable :: pt2_err(:)
+    double precision, allocatable :: rpt2(:)
+    double precision, allocatable :: rpt2_err(:)
     double precision, allocatable :: variance(:)
+    double precision, allocatable :: variance_err(:)
     double precision, allocatable :: norm2(:)
+    double precision, allocatable :: norm2_err(:)
+    double precision, allocatable :: overlap(:,:)
+    double precision, allocatable :: overlap_err(:,:)
   endtype
+
+
 end module
 

src/cipsi/stochastic_cipsi.irp.f

@@ -23,10 +23,7 @@ subroutine run_stochastic_cipsi
   call check_mem(rss,irp_here)
 
   allocate (zeros(N_states), rpt2(N_states))
-  allocate( pt2_data % pt2(N_states) )
+  call pt2_alloc(pt2_data, N_states)
-  allocate( pt2_data % variance(N_states) )
-  allocate( pt2_data % norm2(N_states) )
-
 
   double precision               :: hf_energy_ref
   logical                        :: has
@@ -35,8 +32,8 @@ subroutine run_stochastic_cipsi
   relative_error=PT2_relative_error
 
   zeros = 0.d0
-  pt2_data % pt2 = -huge(1.e0)
   rpt2 = -huge(1.e0)
+  pt2_data % pt2 = -huge(1.e0)
   pt2_data % norm2 = 0.d0
   pt2_data % variance = huge(1.e0)
 
@@ -66,7 +63,6 @@ subroutine run_stochastic_cipsi
   endif
 
   double precision :: correlation_energy_ratio
-  double precision :: error(N_states)
 
   correlation_energy_ratio = 0.d0
 
@@ -86,8 +82,7 @@ subroutine run_stochastic_cipsi
     pt2_data % pt2 = 0.d0
     pt2_data % variance = 0.d0
     pt2_data % norm2 = 0.d0
-    call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,error, &
+    call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,to_select) ! Stochastic PT2 and selection
-      to_select) ! Stochastic PT2 and selection
 
     do k=1,N_states
       rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
@@ -99,10 +94,7 @@ subroutine run_stochastic_cipsi
 
     call write_double(6,correlation_energy_ratio, 'Correlation ratio')
     call print_summary(psi_energy_with_nucl_rep, &
-       pt2_data % pt2, error, &
+       pt2_data, N_det,N_occ_pattern,N_states,psi_s2)
-       pt2_data % variance,   &
-       pt2_data % norm2,      &
-       N_det,N_occ_pattern,N_states,psi_s2)
 
     call save_energy(psi_energy_with_nucl_rep, rpt2)
 
@@ -136,7 +128,7 @@ subroutine run_stochastic_cipsi
     pt2_data % pt2(:) = 0.d0
     pt2_data % variance(:) = 0.d0
     pt2_data % norm2(:) = 0.d0
-    call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, relative_error, error, 0) ! Stochastic PT2
+    call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, relative_error, 0) ! Stochastic PT2
 
     do k=1,N_states
       rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
@@ -144,12 +136,10 @@ subroutine run_stochastic_cipsi
 
     call save_energy(psi_energy_with_nucl_rep, rpt2)
     call print_summary(psi_energy_with_nucl_rep, &
-       pt2_data % pt2, error, &
+       pt2_data , N_det, N_occ_pattern, N_states, psi_s2)
-       pt2_data % variance,   &
-       pt2_data % 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
+  call pt2_dealloc(pt2_data)
 
 end

src/cipsi/zmq_selection.irp.f

@@ -113,18 +113,13 @@ subroutine ZMQ_selection(N_in, pt2_data)
   !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2_data)  PRIVATE(i) NUM_THREADS(nproc_target+1)
   i = omp_get_thread_num()
   if (i==0) then
-    call selection_collector(zmq_socket_pull, b, N, &
+    call selection_collector(zmq_socket_pull, b, N, pt2_data)
-       pt2_data % pt2, pt2_data % variance, pt2_data % norm2)
   else
     call selection_slave_inproc(i)
   endif
   !$OMP END PARALLEL
+
   call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
-  do i=N_det+1,N_states
-    pt2_data % pt2(i) = 0.d0
-    pt2_data % variance(i) = 0.d0
-    pt2_data % norm2(i) = 0.d0
-  enddo
   if (N_in > 0) then
     if (s2_eig) then
       call make_selection_buffer_s2(b)
@@ -132,11 +127,14 @@ subroutine ZMQ_selection(N_in, pt2_data)
     call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
   endif
   call delete_selection_buffer(b)
+
+  if (.not.do_pt2) then
     do k=1,N_states
       pt2_data % pt2(k) = pt2_data % pt2(k) * f(k)
       pt2_data % variance(k) = pt2_data % variance(k) * f(k)
       pt2_data % norm2(k) = pt2_data % norm2(k) * f(k)
     enddo
+  endif
 
   call update_pt2_and_variance_weights(pt2_data, N_states)
 
@@ -150,7 +148,7 @@ 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, norm2)
+subroutine selection_collector(zmq_socket_pull, b, N, pt2_data)
   use f77_zmq
   use selection_types
   use bitmasks
@@ -160,9 +158,8 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm2)
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
   type(selection_buffer), intent(inout) :: b
   integer, intent(in)            :: N
-  double precision, intent(out)      :: pt2(N_states)
+  type(pt2_type), intent(inout)  :: pt2_data
-  double precision, intent(out)      :: variance(N_states)
+
-  double precision, intent(out)      :: norm2(N_states)
   double precision               :: pt2_mwen(N_states)
   double precision               :: variance_mwen(N_states)
   double precision               :: norm2_mwen(N_states)
@@ -189,18 +186,18 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm2)
   call check_mem(rss,irp_here)
   allocate(task_id(N_det_generators))
   more = 1
-  pt2(:)           = 0d0
+  pt2_data % pt2(:)      = 0d0
-  variance(:)      = 0.d0
+  pt2_data % variance(:) = 0.d0
-  norm2(:)          = 0.d0
+  pt2_data % norm2(:)    = 0.d0
   pt2_mwen(:)      = 0.d0
   variance_mwen(:) = 0.d0
   norm2_mwen(:)     = 0.d0
   do while (more == 1)
     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(:)
+    pt2_data % pt2(:)      += pt2_mwen(:)
-    variance(:) += variance_mwen(:)
+    pt2_data % variance(:) += variance_mwen(:)
-    norm2(:) += norm2_mwen(:)
+    pt2_data % 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/fci/pt2.irp.f

@@ -37,32 +37,24 @@ 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), norm2(N_states), rpt2(N_states)
+  double precision               :: E_CI_before(N_states), relative_error
 
-  allocate( pt2_data % pt2(N_states) )
+  call pt2_alloc(pt2_data, N_states)
-  allocate( pt2_data % variance(N_states) )
-  allocate( pt2_data % norm2(N_states) )
 
   E_CI_before(:) = psi_energy(:) + nuclear_repulsion
   relative_error=PT2_relative_error
 
   if (do_pt2) then
-    call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,error,0) ! Stochastic PT2
+    call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, relative_error, 0) ! Stochastic PT2
   else
     call ZMQ_selection(0, pt2_data)
   endif
 
-  do k=1,N_states
-    rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
-  enddo
-
   call print_summary(psi_energy_with_nucl_rep(1:N_states), &
-    pt2_data % pt2, error, &
+    pt2_data, N_det,N_occ_pattern,N_states,psi_s2)
-    pt2_data % variance,   &
-    pt2_data % norm2,      &
-    N_det,N_occ_pattern,N_states,psi_s2)
 
   call save_energy(E_CI_before,pt2_data % pt2)
+  call pt2_dealloc(pt2_data)
 end
 
 

src/iterations/print_summary.irp.f

@@ -1,11 +1,13 @@
-subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
+subroutine print_summary(e_,pt2_data,n_det_,n_occ_pattern_,n_st,s2_)
+  use selection_types
   implicit none
   BEGIN_DOC
 ! Print the extrapolated energy in the output
   END_DOC
 
   integer, intent(in)            :: n_det_, n_occ_pattern_, n_st
-  double precision, intent(in)   :: e_(n_st), pt2_(n_st), variance_(n_st), norm_(n_st), error_(n_st), s2_(n_st)
+  double precision, intent(in)   :: e_(n_st), s2_(n_st)
+  type(pt2_type)  , intent(in)   :: pt2_data
   integer                        :: i, k
   integer                        :: N_states_p
   character*(9)                  :: pt2_string
@@ -21,7 +23,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
   N_states_p = min(N_det_,n_st)
 
   do i=1,N_states_p
-    f(i) = 1.d0/(1.d0+norm_(i))
+    f(i) = 1.d0/(1.d0+pt2_data % norm2(i))
   enddo
 
   print *, ''
@@ -42,16 +44,16 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
     write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
   endif
   write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
-  write(*,fmt) '# PT2 '//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
+  write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data % pt2_err(k), k=1,N_states_p)
-  write(*,fmt) '# rPT2'//pt2_string, (pt2_(k)*f(k), error_(k)*f(k), k=1,N_states_p)
+  write(*,fmt) '# rPT2'//pt2_string, (pt2_data % pt2(k)*f(k), pt2_data % pt2_err(k)*f(k), k=1,N_states_p)
   write(*,'(A)') '#'
-  write(*,fmt) '# E+PT2      ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
+  write(*,fmt) '# E+PT2      ', (e_(k)+pt2_data % pt2(k),pt2_data % pt2_err(k), k=1,N_states_p)
-  write(*,fmt) '# E+rPT2     ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p)
+  write(*,fmt) '# E+rPT2     ', (e_(k)+pt2_data % pt2(k)*f(k),pt2_data % pt2_err(k)*f(k), k=1,N_states_p)
   if (N_states_p > 1) then
-    write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1)), &
+    write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
-      dsqrt(error_(k)*error_(k)+error_(1)*error_(1)), k=1,N_states_p)
+      dsqrt(pt2_data % pt2_err(k)*pt2_data % pt2_err(k)+pt2_data % pt2_err(1)*pt2_data % pt2_err(1)), k=1,N_states_p)
-    write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1))*27.211396641308d0, &
+    write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
-      dsqrt(error_(k)*error_(k)+error_(1)*error_(1))*27.211396641308d0, k=1,N_states_p)
+      dsqrt(pt2_data % pt2_err(k)*pt2_data % pt2_err(k)+pt2_data % pt2_err(1)*pt2_data % pt2_err(1))*27.211396641308d0, k=1,N_states_p)
   endif
   write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
   write(*,fmt)
@@ -68,12 +70,12 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
     print*,'* State ',k
     print *,  '< S^2 >         = ', s2_(k)
     print *,  'E               = ', e_(k)
-    print *,  'Variance        = ', variance_(k)
+    print *,  'Variance        = ', pt2_data % variance(k)
-    print *,  'PT norm         = ', dsqrt(norm_(k))
+    print *,  'PT norm         = ', dsqrt(pt2_data % norm2(k))
-    print *,  'PT2             = ', pt2_(k)
+    print *,  'PT2             = ', pt2_data % pt2(k)
-    print *,  'rPT2            = ', pt2_(k)*f(k)
+    print *,  'rPT2            = ', pt2_data % pt2(k)*f(k)
-    print *,  'E+PT2 '//pt2_string//'  = ', e_(k)+pt2_(k), ' +/- ', error_(k)
+    print *,  'E+PT2 '//pt2_string//'  = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data % pt2_err(k)
-    print *,  'E+rPT2'//pt2_string//'  = ', e_(k)+pt2_(k)*f(k), ' +/- ', error_(k)*f(k)
+    print *,  'E+rPT2'//pt2_string//'  = ', e_(k)+pt2_data % pt2(k)*f(k), ' +/- ', pt2_data % pt2_err(k)*f(k)
     print *,  ''
   enddo
 
@@ -87,14 +89,14 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
     print *,  '-----'
     print*, 'Variational + perturbative Energy difference (au | eV)'
     do i=2, N_states_p
-      print*,'Delta E = ', (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))), &
+      print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
-        (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))) * 27.211396641308d0
+        (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
     enddo
     print *,  '-----'
     print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
     do i=2, N_states_p
-      print*,'Delta E = ', (e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))), &
+      print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i)*f(i) - (e_(1) + pt2_data % pt2(1)*f(1))), &
-        (e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))) * 27.211396641308d0
+        (e_(i)+ pt2_data % pt2(i)*f(i) - (e_(1) + pt2_data % pt2(1)*f(1))) * 27.211396641308d0
     enddo
   endif