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Add ao_first_of_shell for trexio
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@ -21,6 +21,21 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
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implicit none
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BEGIN_DOC
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! Index of the shell to which the AO corresponds
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END_DOC
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integer :: i, j, k, n
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k=1
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do i=1,shell_num
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ao_first_of_shell(i) = k
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n = shell_ang_mom(i)+1
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k = k+(n*(n+1))/2
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
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@ -39,7 +39,7 @@ interface: ezfio, provider
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[shell_prim_index]
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type: integer
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doc: Max number of primitives in a shell
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doc: Index of the first primitive of the shell
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size: (basis.shell_num)
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interface: ezfio, provider
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