Minor changes

TODO.org

@@ -1,36 +0,0 @@
-det  : dans la fonction d'onde   vec
-csf  : dans la fonctions d'onde  vec
-conf_det : Nconf x Ndet'(conf)
-conf_csf : Nconf x Ncsf'(conf)
-
-csf'(conf)  : dans une conf (N_somo(conf) + N_domo(conf))
-det'(conf)  : dans une conf (N_somo(conf) + N_domo(conf))
-
-det''(conf) : probleme modele avec N_somo(conf)
-csf''(conf) : probleme modele avec N_somo(conf)
-
-* [0/2]
-  - [ ] Precalculer dans la base des configurations
-        W_pq = \sum_{K} <Psi | E_pq | K>
-        K> configuration \in SOMO-SOMO SOMO-DOMO DOMO-VMO SOMO-VMO
-        W : matrice mono x mono
-  - [ ] Fonction conf -> 
-  - [ ] Compute <i|H|j> in conf basis
-  - [ ] Function hij_conf(i,j) -> matrix Ndet_ixM
-
-
-
-  (1,Ndet)   (Ndet,Ndet)   (Ndet,1) -> E
-
-  for i=1,Nconf
-  for j=1,Nconf
-  (i,Ndet') [(Ndet',Ndet'')  (Ndet'',Ndet'') (Ndet'',Ndet')]  (Ndet',j) -> E
-  (i,Ncsf') (Ncsf',Ncsf'') [(Ncsf'',Ndet'')  (Ndet'',Ndet'') (Ndet'',Ncsf'')] (Ncsf'',Ncsf')  (Ncsf',j) -> E
-
-   <psi | [\sum_K E_pq | K>< K | E_rs] | Psi>
-  
-  C.D^t
-
-  K : toutes les mono 
-
-  <ij|kl> = \sum_m <ij|mj><ml|kl>

ocaml/qptypes_generator.ml

@@ -220,16 +220,16 @@ end = struct
   type t =
   | EN
   | HF
-  | SOP
+  | CFG
   [@@deriving sexp]
 
   let to_string = function
   | EN -> \"EN\"
   | HF -> \"HF\"
-  | SOP -> \"SOP\"
+  | CFG -> \"CFG\"
   let of_string  s =
     match (String.lowercase_ascii s) with
-    | \"sop\" -> SOP
+    | \"cfg\" -> CFG
     | \"en\"  -> EN
     | \"hf\"  -> HF
     | _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))

src/ao_two_e_ints/map_integrals.irp.f

@@ -698,81 +698,3 @@ subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
 end
 
 
-!subroutine dump_ao_integrals(filename)
-!  use map_module
-!  implicit none
-!  BEGIN_DOC
-!  ! Save to disk the |AO| integrals
-!  END_DOC
-!  character*(*), intent(in)      :: filename
-!  integer(cache_key_kind), pointer :: key(:)
-!  real(integral_kind), pointer   :: val(:)
-!  integer*8                      :: i,j, n
-!  if (.not.mpi_master) then
-!    return
-!  endif
-!  call ezfio_set_work_empty(.False.)
-!  open(unit=66,file=filename,FORM='unformatted')
-!  write(66) integral_kind, key_kind
-!  write(66) ao_integrals_map%sorted, ao_integrals_map%map_size,    &
-!      ao_integrals_map%n_elements
-!  do i=0_8,ao_integrals_map%map_size
-!    write(66) ao_integrals_map%map(i)%sorted, ao_integrals_map%map(i)%map_size,&
-!        ao_integrals_map%map(i)%n_elements
-!  enddo
-!  do i=0_8,ao_integrals_map%map_size
-!    key => ao_integrals_map%map(i)%key
-!    val => ao_integrals_map%map(i)%value
-!    n = ao_integrals_map%map(i)%n_elements
-!    write(66) (key(j), j=1,n), (val(j), j=1,n)
-!  enddo
-!  close(66)
-!
-!end
-
-
-!integer function load_ao_integrals(filename)
-!  implicit none
-!  BEGIN_DOC
-!  ! Read from disk the |AO| integrals
-!  END_DOC
-!  character*(*), intent(in)      :: filename
-!  integer*8                      :: i
-!  integer(cache_key_kind), pointer :: key(:)
-!  real(integral_kind), pointer   :: val(:)
-!  integer                        :: iknd, kknd
-!  integer*8                      :: n, j
-!  load_ao_integrals = 1
-!  open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
-!  read(66,err=98,end=98) iknd, kknd
-!  if (iknd /= integral_kind) then
-!    print *,  'Wrong integrals kind in file :', iknd
-!    stop 1
-!  endif
-!  if (kknd /= key_kind) then
-!    print *,  'Wrong key kind in file :', kknd
-!    stop 1
-!  endif
-!  read(66,err=98,end=98) ao_integrals_map%sorted, ao_integrals_map%map_size,&
-!      ao_integrals_map%n_elements
-!  do i=0_8, ao_integrals_map%map_size
-!    read(66,err=99,end=99) ao_integrals_map%map(i)%sorted,          &
-!        ao_integrals_map%map(i)%map_size, ao_integrals_map%map(i)%n_elements
-!    call cache_map_reallocate(ao_integrals_map%map(i),ao_integrals_map%map(i)%map_size)
-!  enddo
-!  do i=0_8, ao_integrals_map%map_size
-!    key => ao_integrals_map%map(i)%key
-!    val => ao_integrals_map%map(i)%value
-!    n = ao_integrals_map%map(i)%n_elements
-!    read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
-!  enddo
-!  call map_sort(ao_integrals_map)
-!  load_ao_integrals = 0
-!  return
-!  99 continue
-!  call map_deinit(ao_integrals_map)
-!  98 continue
-!  stop 'Problem reading ao_integrals_map file in work/'
-!
-!end
-!

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -1162,17 +1162,17 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
   !  Parallel client for AO integrals
   END_DOC
 
-  integer, intent(in)            :: j,l
+  integer, intent(in)             :: j,l
-  integer,intent(out)            :: n_integrals
+  integer,intent(out)             :: n_integrals
-  integer(key_kind),intent(out)  :: buffer_i(ao_num*ao_num)
+  integer(key_kind),intent(out)   :: buffer_i(ao_num*ao_num)
   real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
+  logical, external               :: ao_two_e_integral_zero
 
-  integer                        :: i,k
+  integer                         :: i,k
-  double precision               :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
+  double precision                :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
-  double precision               :: integral, wall_0
+  double precision                :: integral, wall_0
-  double precision               :: thr
+  double precision                :: thr
-  integer                        :: kk, m, j1, i1
+  integer                         :: kk, m, j1, i1
-  logical, external :: ao_two_e_integral_zero
 
   thr = ao_integrals_threshold
 

src/cipsi/selection.irp.f

@@ -730,6 +730,12 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       if(bannedOrb(p2, s2)) cycle
       if(banned(p1,p2)) cycle
 
+      if(pseudo_sym)then
+        if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
+          w = 0.d0
+        endif
+      endif
+
       val = maxval(abs(mat(1:N_states, p1, p2)))
       if( val == 0d0) cycle
       call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
@@ -918,12 +924,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       end do
 
 
-      if(pseudo_sym)then
-        if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
-          w = 0.d0
-        endif
-      endif
-
 !      w = dble(n) * w
 
 

src/determinants/h_apply.template.f

@@ -243,7 +243,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
       ! Build array of the non-zero integrals of second excitation
       $filter_integrals
 
-        if (ispin == 1) then
+      if (ispin == 1) then
         integer                        :: jjj
 
         i=0