Corrected bug when reading basis set

ocaml/Element.ml

@@ -1,3 +1,5 @@
+open Core.Std;;
+
 exception ElementError of string
 
 type t =
@@ -8,7 +10,8 @@ type t =
 |K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
 ;;
 
-let of_string = function
+let of_string x = 
+  match (String.capitalize (String.lowercase x)) with
 | "X"  | "Dummy" -> X
 | "H"  | "Hydrogen" -> H
 | "He" | "Helium" -> He

src/Dets/determinants.irp.f

@@ -310,12 +310,28 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
 
   integer :: i,k
 
+  PROVIDE progress_bar
+  call start_progress(7,'Saving wfunction',0.d0)
+
+  progress_bar(1) = 1
+  progress_value = dble(progress_bar(1))
   call ezfio_set_determinants_N_int(N_int)
+  progress_bar(1) = 2
+  progress_value = dble(progress_bar(1))
   call ezfio_set_determinants_bit_kind(bit_kind)
+  progress_bar(1) = 3
+  progress_value = dble(progress_bar(1))
   call ezfio_set_determinants_N_det(ndet)
+  progress_bar(1) = 4
+  progress_value = dble(progress_bar(1))
   call ezfio_set_determinants_n_states(nstates)
+  progress_bar(1) = 5
+  progress_value = dble(progress_bar(1))
   call ezfio_set_determinants_mo_label(mo_label)
 
+  progress_bar(1) = 6
+  progress_value = dble(progress_bar(1))
+
   N_int2 = (N_int*bit_kind)/8
   allocate (psi_det_save(N_int2,2,ndet))
   do i=1,ndet
@@ -336,6 +352,8 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
   call ezfio_set_determinants_psi_det(psi_det_save)
   deallocate (psi_det_save)
 
+  progress_bar(7) = 7
+  progress_value = dble(progress_bar(1))
   allocate (psi_coef_save(ndet,nstates))
   do k=1,nstates
     do i=1,ndet
@@ -344,5 +362,6 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
   enddo
   call ezfio_set_determinants_psi_coef(psi_coef_save)
   call write_int(output_dets,ndet,'Saved determinants')
+  call stop_progress
   deallocate (psi_coef_save)
 end

src/Dets/slater_rules.irp.f

@@ -953,23 +953,36 @@ END_PROVIDER
 BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
   implicit none
   BEGIN_DOC
-  !
+  ! Build connection proxy between determinants
   END_DOC
   integer                        :: i,j
   integer                        :: degree
   integer                        :: j_int, j_k, j_l
   integer, allocatable           :: idx(:)
+  integer                        :: thread_num
+  !$ integer :: omp_get_thread_num
   
+  PROVIDE progress_bar
+  call start_progress(N_det,'Det connections',0.d0)
+
   select case(N_int)
       
     case(1)
       
+
       !$OMP PARALLEL DEFAULT (NONE)                                  &
-          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
+          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections, &
-          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
+          !$OMP progress_bar,progress_value)&
+          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
+
+      !$  thread_num = omp_get_thread_num()
       allocate (idx(0:N_det))
       !$OMP DO SCHEDULE(guided)
       do i=1,N_det
+        if (thread_num == 0) then
+          progress_bar(1) = i
+          progress_value = dble(i)
+        endif
         do j_int=1,N_con_int
           det_connections(j_int,i) = 0_8
           j_k = ishft(j_int-1,11)
@@ -992,11 +1005,17 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
     case(2)
       
       !$OMP PARALLEL DEFAULT (NONE)                                  &
-          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
+          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
-          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
+          !$OMP progress_bar,progress_value)&
+          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
+      !$  thread_num = omp_get_thread_num()
       allocate (idx(0:N_det))
       !$OMP DO SCHEDULE(guided)
       do i=1,N_det
+        if (thread_num == 0) then
+          progress_bar(1) = i
+          progress_value = dble(i)
+        endif
         do j_int=1,N_con_int
           det_connections(j_int,i) = 0_8
           j_k = ishft(j_int-1,11)
@@ -1021,11 +1040,17 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
     case(3)
       
       !$OMP PARALLEL DEFAULT (NONE)                                  &
-          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
+          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
-          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
+          !$OMP progress_bar,progress_value)&
+          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
+      !$  thread_num = omp_get_thread_num()
       allocate (idx(0:N_det))
       !$OMP DO SCHEDULE(guided)
       do i=1,N_det
+        if (thread_num == 0) then
+          progress_bar(1) = i
+          progress_value = dble(i)
+        endif
         do j_int=1,N_con_int
           det_connections(j_int,i) = 0_8
           j_k = ishft(j_int-1,11)
@@ -1053,11 +1078,17 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
       
       
       !$OMP PARALLEL DEFAULT (NONE)                                  &
-          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
+          !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
-          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
+          !$OMP progress_bar,progress_value)&
+          !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
+      !$  thread_num = omp_get_thread_num()
       allocate (idx(0:N_det))
       !$OMP DO SCHEDULE(guided)
       do i=1,N_det
+        if (thread_num == 0) then
+          progress_bar(1) = i
+          progress_value = dble(i)
+        endif
         do j_int=1,N_con_int
           det_connections(j_int,i) = 0_8
           j_k = ishft(j_int-1,11)
@@ -1078,6 +1109,7 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
       !$OMP END PARALLEL
       
   end select
+  call stop_progress
 
 END_PROVIDER