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54 lines
1.5 KiB
Fortran
54 lines
1.5 KiB
Fortran
program my_program_to_print_stuffs
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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integer :: i,j,k,l,m
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double precision :: integral, accu, accu_tot, integral_cholesky
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double precision :: get_ao_two_e_integral, get_two_e_integral ! declaration of the functions
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print*,'AO integrals, physicist notations : <i j|k l>'
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accu_tot = 0.D0
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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integral = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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integral_cholesky = 0.D0
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do m = 1, cholesky_ao_num
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integral_cholesky += cholesky_ao_transp(m,i,k) * cholesky_ao_transp(m,j,l)
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enddo
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accu = dabs(integral_cholesky-integral)
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accu_tot += accu
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if(accu.gt.1.d-10)then
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print*,i,j,k,l
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print*,accu, integral, integral_cholesky
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endif
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enddo
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enddo
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enddo
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enddo
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print*,'accu_tot',accu_tot
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print*,'MO integrals, physicist notations : <i j|k l>'
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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integral = get_two_e_integral(i, j, k, l, mo_integrals_map)
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accu = 0.D0
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integral_cholesky = 0.D0
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do m = 1, cholesky_mo_num
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integral_cholesky += cholesky_mo_transp(m,i,k) * cholesky_mo_transp(m,j,l)
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enddo
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accu = dabs(integral_cholesky-integral)
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accu_tot += accu
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if(accu.gt.1.d-10)then
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print*,i,j,k,l
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print*,accu, integral, integral_cholesky
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endif
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enddo
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enddo
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enddo
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enddo
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end
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