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First try of libint
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TApplencourt
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ca49adfa89
118
plugins/Hartree_Fock/debug_libinit.irp.f
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118
plugins/Hartree_Fock/debug_libinit.irp.f
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@ -0,0 +1,118 @@
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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_factor(bf1)
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coef2 = ao_coef_normalization_factor(bf2)
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coef3 = ao_coef_normalization_factor(bf3)
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coef4 = ao_coef_normalization_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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! print*, bf1,bf2,bf3,bf4
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! print*, ref
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! print*, libint
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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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@ -34,9 +34,9 @@ END_PROVIDER
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C_A(3) = 0.d0
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ao_coef_normalized = 0.d0
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do i=1,ao_num
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powA(1) = ao_power(i,1)
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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powA(1) = ao_l(i)
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powA(2) = 0
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powA(3) = 0
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do j=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
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@ -55,12 +55,6 @@ END_PROVIDER
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enddo
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enddo
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! do i=1,ao_num
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! do j=1,ao_prim_num(i)
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! ao_coef_normalized(i,j) = ao_coef(i,j)
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! enddo
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! enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
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@ -79,8 +73,8 @@ END_PROVIDER
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d(j,1) = ao_expo(i,j)
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d(j,2) = ao_coef_normalized(i,j)
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enddo
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! call dsort(d(1,1),iorder,ao_prim_num(i))
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! call dset_order(d(1,2),iorder,ao_prim_num(i))
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call dsort(d(1,1),iorder,ao_prim_num(i))
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call dset_order(d(1,2),iorder,ao_prim_num(i))
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do j=1,ao_prim_num(i)
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ao_expo_ordered(i,j) = d(j,1)
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ao_coef_normalized_ordered(i,j) = d(j,2)
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51
src/Integrals_Bielec/libint_module.f90
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51
src/Integrals_Bielec/libint_module.f90
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@ -0,0 +1,51 @@
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module libint_module
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use iso_c_binding
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implicit none
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interface
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subroutine init_libint(str) bind(c,name='init_libint')
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import :: c_char
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character(len=1,kind=C_char), dimension(*), intent(in) :: str
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end subroutine
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integer(c_int) function get_nb_shell() bind(c,name='nb_shell')
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import :: c_int
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end function
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subroutine finalize_libint() bind(c,name='finalize_libint')
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end subroutine
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subroutine map_shell_to_basis_function_interval(sze, out_val) bind(c,name='map_shell_to_basis_function_interval')
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import :: c_ptr
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import :: c_int
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integer(c_int), INTENT(IN), value :: sze
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integer(c_int), INTENT(OUT) :: out_val(sze)
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end subroutine
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real(c_double) function ao_bielec_integral_libint(i,j,k,l) bind(c,name='ao_bielec_integral')
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import :: c_int
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import :: c_double
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integer(c_int), value :: i
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integer(c_int), value :: j
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integer(c_int), value :: k
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integer(c_int), value :: l
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end function
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subroutine compute_ao_bielec_integrals_shell(i,j,k,l,sze,values) bind(c,name='compute_ao_bielec_integrals_shell')
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import :: c_ptr
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import :: c_int
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import :: c_double
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integer(c_int), value :: i
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integer(c_int), value :: j
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integer(c_int), value :: k
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integer(c_int), value :: l
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integer(c_int), INTENT(IN), value :: sze
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real(c_double), INTENT(OUT) :: values(sze)
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end subroutine
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end interface
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end module libint_module
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