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Add ao_first_of_shell for trexio

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This commit is contained in:
Anthony Scemama 2021-10-12 16:01:16 +02:00
parent e578d642c8
commit b5da98c415
2 changed files with 16 additions and 1 deletions
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15
src/ao_basis/aos.irp.f
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@ -21,6 +21,21 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
enddo enddo
enddo enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
implicit none
BEGIN_DOC
! Index of the shell to which the AO corresponds
END_DOC
integer :: i, j, k, n
k=1
do i=1,shell_num
ao_first_of_shell(i) = k
n = shell_ang_mom(i)+1
k = k+(n*(n+1))/2
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ] BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]

2
src/basis/EZFIO.cfg
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@ -39,7 +39,7 @@ interface: ezfio, provider
[shell_prim_index] [shell_prim_index]
type: integer type: integer
doc: Max number of primitives in a shell doc: Index of the first primitive of the shell
size: (basis.shell_num) size: (basis.shell_num)
interface: ezfio, provider interface: ezfio, provider