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https://github.com/LCPQ/quantum_package
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36 lines
916 B
Forth
36 lines
916 B
Forth
program test_ao_map
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implicit none
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integer :: i,j,k,l
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double precision :: get_ao_bielec_integral, tmp
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double precision, allocatable :: buffer_value(:,:)
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double precision :: ao_bielec_integral,tmp2
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integer :: non_zero_int
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double precision :: s
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integer :: OK
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allocate(buffer_value(ao_num,2))
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OK = 1
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do l=1,ao_num,7
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s = 0.d0
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do k=1, ao_num
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do j=1,l
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call compute_ao_bielec_integrals(j,k,l,ao_num,buffer_value(1,1))
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call get_ao_bielec_integrals(j,k,l,ao_num,buffer_value(1,2))
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do i=1,k
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s += (buffer_value(i,1)-buffer_value(i,2))*(buffer_value(i,1)-buffer_value(i,2))
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enddo
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enddo
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enddo
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if (s > 1.d-20) then
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print *, l, ' : ', s
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OK=0
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endif
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enddo
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deallocate(buffer_value)
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print *, ' OK : ', OK
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end
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