mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
197 lines
5.8 KiB
Fortran
197 lines
5.8 KiB
Fortran
BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
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implicit none
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BEGIN_DOC
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! ao_l = l value of the AO: a+b+c in x^a y^b z^c
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END_DOC
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integer :: i
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do i=1,ao_num
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ao_l_char(i) = l_to_character(ao_l(i))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ character*(128), l_to_character, (0:4)]
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BEGIN_DOC
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! character corresponding to the "L" value of an AO orbital
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END_DOC
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implicit none
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l_to_character(0)='S'
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l_to_character(1)='P'
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l_to_character(2)='D'
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l_to_character(3)='F'
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l_to_character(4)='G'
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END_PROVIDER
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BEGIN_PROVIDER [ integer, Nucl_N_Aos, (nucl_num)]
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&BEGIN_PROVIDER [ integer, N_AOs_max ]
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implicit none
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integer :: i
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BEGIN_DOC
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! Number of AOs per atom
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END_DOC
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Nucl_N_Aos = 0
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do i = 1, ao_num
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Nucl_N_Aos(ao_nucl(i)) +=1
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enddo
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N_AOs_max = maxval(Nucl_N_Aos)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, Nucl_Aos, (nucl_num,N_AOs_max)]
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implicit none
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BEGIN_DOC
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! List of AOs attached on each atom
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END_DOC
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integer :: i
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integer, allocatable :: nucl_tmp(:)
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allocate(nucl_tmp(nucl_num))
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nucl_tmp = 0
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Nucl_Aos = 0
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do i = 1, ao_num
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nucl_tmp(ao_nucl(i))+=1
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Nucl_Aos(ao_nucl(i),nucl_tmp(ao_nucl(i))) = i
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enddo
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deallocate(nucl_tmp)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, Nucl_list_shell_Aos, (nucl_num,N_AOs_max)]
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&BEGIN_PROVIDER [ integer, Nucl_num_shell_Aos, (nucl_num)]
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implicit none
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integer :: i,j,k
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BEGIN_DOC
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! Index of the shell type Aos and of the corresponding Aos
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! Per convention, for P,D,F and G AOs, we take the index
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! of the AO with the the corresponding power in the "X" axis
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END_DOC
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do i = 1, nucl_num
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Nucl_num_shell_Aos(i) = 0
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do j = 1, Nucl_N_Aos(i)
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if(ao_l(Nucl_Aos(i,j))==0)then
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! S type function
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Nucl_num_shell_Aos(i)+=1
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Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
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elseif(ao_l(Nucl_Aos(i,j))==1)then
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! P type function
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if(ao_power(Nucl_Aos(i,j),1)==1)then
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Nucl_num_shell_Aos(i)+=1
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Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
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endif
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elseif(ao_l(Nucl_Aos(i,j))==2)then
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! D type function
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if(ao_power(Nucl_Aos(i,j),1)==2)then
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Nucl_num_shell_Aos(i)+=1
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Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
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endif
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elseif(ao_l(Nucl_Aos(i,j))==3)then
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! F type function
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if(ao_power(Nucl_Aos(i,j),1)==3)then
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Nucl_num_shell_Aos(i)+=1
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Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
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endif
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elseif(ao_l(Nucl_Aos(i,j))==4)then
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! G type function
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if(ao_power(Nucl_Aos(i,j),1)==4)then
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Nucl_num_shell_Aos(i)+=1
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Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
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endif
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
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implicit none
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integer :: i
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character*(4) :: give_ao_character_space
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do i=1,ao_num
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if(ao_l(i)==0)then
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! S type AO
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give_ao_character_space = 'S '
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elseif(ao_l(i) == 1)then
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! P type AO
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if(ao_power(i,1)==1)then
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give_ao_character_space = 'X '
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elseif(ao_power(i,2) == 1)then
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give_ao_character_space = 'Y '
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else
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give_ao_character_space = 'Z '
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endif
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elseif(ao_l(i) == 2)then
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! D type AO
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if(ao_power(i,1)==2)then
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give_ao_character_space = 'XX '
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elseif(ao_power(i,2) == 2)then
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give_ao_character_space = 'YY '
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elseif(ao_power(i,3) == 2)then
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give_ao_character_space = 'ZZ '
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elseif(ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
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give_ao_character_space = 'XY '
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elseif(ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'XZ '
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else
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give_ao_character_space = 'YZ '
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endif
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elseif(ao_l(i) == 3)then
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! F type AO
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if(ao_power(i,1)==3)then
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give_ao_character_space = 'XXX '
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elseif(ao_power(i,2) == 3)then
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give_ao_character_space = 'YYY '
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elseif(ao_power(i,3) == 3)then
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give_ao_character_space = 'ZZZ '
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elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1)then
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give_ao_character_space = 'XXY '
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elseif(ao_power(i,1) == 2 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'XXZ '
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elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1)then
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give_ao_character_space = 'YYX '
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elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'YYZ '
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elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1)then
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give_ao_character_space = 'ZZX '
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elseif(ao_power(i,3) == 2 .and. ao_power(i,2) == 1)then
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give_ao_character_space = 'ZZY '
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elseif(ao_power(i,3) == 1 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'XYZ '
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endif
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elseif(ao_l(i) == 4)then
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! G type AO
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if(ao_power(i,1)==4)then
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give_ao_character_space = 'XXXX'
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elseif(ao_power(i,2) == 4)then
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give_ao_character_space = 'YYYY'
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elseif(ao_power(i,3) == 4)then
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give_ao_character_space = 'ZZZZ'
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elseif(ao_power(i,1) == 3 .and. ao_power(i,2) == 1)then
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give_ao_character_space = 'XXXY'
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elseif(ao_power(i,1) == 3 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'XXXZ'
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elseif(ao_power(i,2) == 3 .and. ao_power(i,1) == 1)then
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give_ao_character_space = 'YYYX'
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elseif(ao_power(i,2) == 3 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'YYYZ'
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elseif(ao_power(i,3) == 3 .and. ao_power(i,1) == 1)then
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give_ao_character_space = 'ZZZX'
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elseif(ao_power(i,3) == 3 .and. ao_power(i,2) == 1)then
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give_ao_character_space = 'ZZZY'
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elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 2)then
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give_ao_character_space = 'XXYY'
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elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 2)then
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give_ao_character_space = 'YYZZ'
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elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'XXYZ'
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elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
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give_ao_character_space = 'YYXZ'
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elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
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give_ao_character_space = 'ZZXY'
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endif
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endif
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ao_l_char_space(i) = give_ao_character_space
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enddo
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END_PROVIDER
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