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Corrected tests in AOs
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@ -29,7 +29,7 @@ Assumptions
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\int \left(\chi_i({\bf r}) \right)^2 dr = 1
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* The AO coefficients in the EZFIO files are not normalized
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* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
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* The AO coefficients and exponents are ordered in increasing order of exponents
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16
src/AOs/tests/test_aos.irp.f
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16
src/AOs/tests/test_aos.irp.f
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@ -0,0 +1,16 @@
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program test_aos
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implicit none
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integer :: i,j,n
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character*(32), parameter :: f = '(A,i3,x,i2,x,A,E25.16)'
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do i=1,ao_num
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print *, 'nucl', i, ':', ao_nucl(i)
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do j=1,ao_prim_num(i)
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print f, 'expo', i, j, ':', ao_expo_transp(j,i)
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print f, 'coef', i, j, ':', ao_coef_transp(j,i)
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enddo
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do j=1,3
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print *, 'power',i, j, ':', ao_power(i,j)
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enddo
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enddo
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end
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62090
src/AOs/tests/test_aos.ref
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62090
src/AOs/tests/test_aos.ref
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@ -1,12 +0,0 @@
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program test_normalization
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implicit none
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integer :: i,j
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character*(64), parameter :: f = '(i3.3,a,i3.3,a3,F12.8)'
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do j=1,ao_num
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do i=1,ao_num
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if (abs(ao_overlap(i,j)) > 1.d-6) then
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print f, i,'_',j, ' : ', ao_overlap(i,j)
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endif
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enddo
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enddo
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end
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