quantum_package/plugins/Molden/aos.irp.f

BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
 implicit none
 BEGIN_DOC
! ao_l = l value of the AO: a+b+c in x^a y^b z^c
 END_DOC
 integer :: i
 do i=1,ao_num
   ao_l_char(i) = l_to_character(ao_l(i))
 enddo
END_PROVIDER


BEGIN_PROVIDER [ character*(128), l_to_character, (0:4)]
 BEGIN_DOC
 ! character corresponding to the "L" value of an AO orbital
 END_DOC
 implicit none
 l_to_character(0)='S'
 l_to_character(1)='P'
 l_to_character(2)='D'
 l_to_character(3)='F'
 l_to_character(4)='G'
END_PROVIDER

 BEGIN_PROVIDER [ integer, Nucl_N_Aos, (nucl_num)]
&BEGIN_PROVIDER [ integer, N_AOs_max ]
 implicit none
 integer :: i
 BEGIN_DOC
 ! Number of AOs per atom
 END_DOC
 Nucl_N_Aos = 0
 do i = 1, ao_num
  Nucl_N_Aos(ao_nucl(i)) +=1
 enddo
 N_AOs_max = maxval(Nucl_N_Aos)
END_PROVIDER

 BEGIN_PROVIDER [ integer, Nucl_Aos, (nucl_num,N_AOs_max)]
 implicit none
 BEGIN_DOC
 ! List of AOs attached on each atom
 END_DOC
 integer :: i
 integer, allocatable :: nucl_tmp(:)
 allocate(nucl_tmp(nucl_num))
 nucl_tmp = 0
 Nucl_Aos = 0
 do i = 1, ao_num
  nucl_tmp(ao_nucl(i))+=1
  Nucl_Aos(ao_nucl(i),nucl_tmp(ao_nucl(i))) = i
 enddo
 deallocate(nucl_tmp)
END_PROVIDER


 BEGIN_PROVIDER [ integer, Nucl_list_shell_Aos, (nucl_num,N_AOs_max)]
&BEGIN_PROVIDER [ integer, Nucl_num_shell_Aos, (nucl_num)]
 implicit none
 integer :: i,j,k
 BEGIN_DOC
 ! Index of the shell type Aos and of the corresponding Aos 
 ! Per convention, for P,D,F and G AOs, we take the index 
 ! of the AO with the the corresponding power in the "X" axis
 END_DOC
 do i = 1, nucl_num
  Nucl_num_shell_Aos(i) = 0

  do j = 1, Nucl_N_Aos(i)
   if(ao_l(Nucl_Aos(i,j))==0)then
   ! S type function
   Nucl_num_shell_Aos(i)+=1
   Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
   elseif(ao_l(Nucl_Aos(i,j))==1)then
   ! P type function
    if(ao_power(Nucl_Aos(i,j),1)==1)then
     Nucl_num_shell_Aos(i)+=1
     Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
    endif
   elseif(ao_l(Nucl_Aos(i,j))==2)then
   ! D type function
    if(ao_power(Nucl_Aos(i,j),1)==2)then
     Nucl_num_shell_Aos(i)+=1
     Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
    endif
   elseif(ao_l(Nucl_Aos(i,j))==3)then
   ! F type function
    if(ao_power(Nucl_Aos(i,j),1)==3)then
     Nucl_num_shell_Aos(i)+=1
     Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
    endif
   elseif(ao_l(Nucl_Aos(i,j))==4)then
   ! G type function
    if(ao_power(Nucl_Aos(i,j),1)==4)then
     Nucl_num_shell_Aos(i)+=1
     Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
    endif
   endif

  enddo
 enddo

END_PROVIDER


BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
 implicit none
 integer :: i
 character*(4) :: give_ao_character_space
 do i=1,ao_num

  if(ao_l(i)==0)then
  ! S type AO
   give_ao_character_space = 'S   '
  elseif(ao_l(i) == 1)then
  ! P type AO
   if(ao_power(i,1)==1)then
    give_ao_character_space = 'X   '
   elseif(ao_power(i,2) == 1)then
    give_ao_character_space = 'Y   '
   else 
    give_ao_character_space = 'Z   '
   endif
  elseif(ao_l(i) == 2)then
  ! D type AO
   if(ao_power(i,1)==2)then
    give_ao_character_space = 'XX  '
   elseif(ao_power(i,2) == 2)then
    give_ao_character_space = 'YY  '
   elseif(ao_power(i,3) == 2)then
    give_ao_character_space = 'ZZ  '
   elseif(ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
    give_ao_character_space = 'XY  '
   elseif(ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'XZ  '
   else
    give_ao_character_space = 'YZ  '
   endif
  elseif(ao_l(i) == 3)then
  ! F type AO
   if(ao_power(i,1)==3)then
    give_ao_character_space = 'XXX '
   elseif(ao_power(i,2) == 3)then
    give_ao_character_space = 'YYY '
   elseif(ao_power(i,3) == 3)then
    give_ao_character_space = 'ZZZ '
   elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1)then
    give_ao_character_space = 'XXY '
   elseif(ao_power(i,1) == 2 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'XXZ '
   elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1)then
    give_ao_character_space = 'YYX '
   elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'YYZ '
   elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1)then
    give_ao_character_space = 'ZZX '
   elseif(ao_power(i,3) == 2 .and. ao_power(i,2) == 1)then
    give_ao_character_space = 'ZZY '
   elseif(ao_power(i,3) == 1 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'XYZ '
   endif
  elseif(ao_l(i) == 4)then
  ! G type AO
   if(ao_power(i,1)==4)then
    give_ao_character_space = 'XXXX'
   elseif(ao_power(i,2) == 4)then
    give_ao_character_space = 'YYYY'
   elseif(ao_power(i,3) == 4)then
    give_ao_character_space = 'ZZZZ'
   elseif(ao_power(i,1) == 3 .and. ao_power(i,2) == 1)then
    give_ao_character_space = 'XXXY'
   elseif(ao_power(i,1) == 3 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'XXXZ'
   elseif(ao_power(i,2) == 3 .and. ao_power(i,1) == 1)then
    give_ao_character_space = 'YYYX'
   elseif(ao_power(i,2) == 3 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'YYYZ'
   elseif(ao_power(i,3) == 3 .and. ao_power(i,1) == 1)then
    give_ao_character_space = 'ZZZX'
   elseif(ao_power(i,3) == 3 .and. ao_power(i,2) == 1)then
    give_ao_character_space = 'ZZZY'
   elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 2)then
    give_ao_character_space = 'XXYY'
   elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 2)then
    give_ao_character_space = 'YYZZ'
   elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'XXYZ'
   elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
    give_ao_character_space = 'YYXZ'
   elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
    give_ao_character_space = 'ZZXY'
   endif
  endif
   ao_l_char_space(i) = give_ao_character_space
 enddo
END_PROVIDER