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https://github.com/LCPQ/quantum_package
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125 lines
3.9 KiB
Fortran
125 lines
3.9 KiB
Fortran
program debug_libint
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use libint_module
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implicit none
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double precision :: ao_bielec_integral
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integer, allocatable :: s2bf(:)
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double precision, allocatable :: buffer_int(:)
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call init_libint(trim(ezfio_filename)//char(0))
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integer :: nb_shell_f
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nb_shell_f = get_nb_shell()
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allocate(s2bf(2*nb_shell_f))
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call map_shell_to_basis_function_interval(2*nb_shell_f,s2bf)
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integer :: s1, s2,s3,s4
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integer :: bf1,bf2,bf3,bf4
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integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
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integer :: bf1_end,bf2_end,bf3_end,bf4_end
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integer :: n1,n2,n3,n4
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integer :: f1,f2,f3,f4,f1234
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! =================== !
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! Loop over the shell !
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! =================== !
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do s1 = 1, nb_shell_f
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print*, s1, "/", nb_shell_f
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bf1_begin = s2bf(2*s1-1)
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bf1_end = s2bf(2*s1)
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n1 = 1 + bf1_end - bf1_begin
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do s2 = 1, nb_shell_f
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bf2_begin = s2bf(2*s2-1)
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bf2_end = s2bf(2*s2)
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n2 = 1 + bf2_end - bf2_begin
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do s3 = 1, nb_shell_f
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bf3_begin = s2bf(2*s3-1)
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bf3_end = s2bf(2*s3)
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n3 = 1 + bf3_end - bf3_begin
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do s4 = 1, nb_shell_f
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bf4_begin = s2bf(2*s4-1)
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bf4_end = s2bf(2*s4)
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n4 = 1 + bf4_end - bf4_begin
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! ========================== !
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! Compute the shell integral !
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! ========================== !
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integer :: sze
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sze = n1*n2*n3*n4
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allocate(buffer_int(sze))
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call compute_ao_bielec_integrals_shell(s1,s2,s3,s4,sze,buffer_int)
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! ============================ !
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! Loop over the basis function !
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! ============================ !
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do bf1 = bf1_begin, bf1_end
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do bf2 = bf2_begin, bf2_end
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do bf3 = bf3_begin, bf3_end
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do bf4 = bf4_begin, bf4_end
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f1 = bf1 - bf1_begin
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f2 = bf2 - bf2_begin
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f3 = bf3 - bf3_begin
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f4 = bf4 - bf4_begin
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!Get the integral from the buffer
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f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4 + 1;
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!Compute the norm
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double precision:: coef1, coef2, coef3, coef4, norm
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coef1 = ao_coef_normalization_libint_factor(bf1)
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coef2 = ao_coef_normalization_libint_factor(bf2)
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coef3 = ao_coef_normalization_libint_factor(bf3)
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coef4 = ao_coef_normalization_libint_factor(bf4)
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norm = coef1*coef2*coef3*coef4
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double precision:: libint, ref
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!Value of itegral bf1,bf2,bf3, bf4
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libint = buffer_int(f1234) * norm
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!Verify with the manu's one
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! ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
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!
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! if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) ) THEN
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!
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! print*, bf1,bf2,bf3,bf4
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! print*,"r", ref
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! print*,"l", libint
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! print*,"r/l", ref/libint
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! print*,"l/r", libint/ref
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! print*,"n", norm
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!
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! call exit(1)
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! end if
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enddo
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enddo
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enddo
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enddo
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!Deallocate the buffer_intergral for the shell
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deallocate(buffer_int)
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enddo
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enddo
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enddo
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enddo
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call finalize_libint()
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end debug_libint
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