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Code Issues Releases Wiki Activity

Added overwrite_with_cas

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This commit is contained in:
Anthony Scemama 2019-05-28 09:20:40 +02:00
parent 569faa4e23
commit 6dfb4d3d00
2 changed files with 20 additions and 0 deletions
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8
stable/cassd/overwrite_with_cas.irp.f Normal file
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program overwrite_w_cas
read_wf = .True.
TOUCH read_wf
call extract_cas
call save_wavefunction
end

12
stable/utilities/print_basis.irp.f Normal file
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program print_basis
implicit none
BEGIN_DOC
! Truncate the wave function
END_DOC
integer :: i,j
do i=1,ao_num
do j=1,ao_prim_num(i)
print *, i, j, ao_coef_normalized(i,j), ao_expo(i,j)
enddo
enddo
end