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debugging

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Kevin Gasperich 2020-04-08 11:12:27 -05:00
parent b41e556b9d
commit 16d3f8b6d0
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src/utils_complex/debug_mo_map.irp.f Normal file
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program debug_mo_map
call run
end
subroutine run
use map_module
implicit none
BEGIN_DOC
! Alpha and Beta Fock matrices in AO basis set
END_DOC
!TODO: finish implementing this: see complex qp1 (different mapping)
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
complex*16 :: integral, c0
PROVIDE mo_two_e_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer(map_size_kind) :: i8
integer :: ii(4), jj(4), kk(4), ll(4), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
complex*16, parameter :: i_sign(4) = (/(0.d0,1.d0),(0.d0,1.d0),(0.d0,-1.d0),(0.d0,-1.d0)/)
integer(key_kind) :: key1
! call get_cache_map_n_elements_max(mo_integrals_map,n_elements_max)
! allocate(keys(n_elements_max), values(n_elements_max))
print*,' map_size1 = ',mo_integrals_map%map_size
print*,'n_elements1 = ',mo_integrals_map%n_elements
do i8=0_8,mo_integrals_map%map_size
print*,' cache1 idx = ',i8
print*,' map_size = ',mo_integrals_map%map(i8)%map_size
print*,' n_elements = ',mo_integrals_map%map(i8)%n_elements
enddo
print*,' map_size2 = ',mo_integrals_map_2%map_size
print*,'n_elements2 = ',mo_integrals_map_2%n_elements
do i8=0_8,mo_integrals_map_2%map_size
print*,' cache2 idx = ',i8
print*,' map_size = ',mo_integrals_map_2%map(i8)%map_size
print*,' n_elements = ',mo_integrals_map_2%map(i8)%n_elements
enddo
! do i8=0_8,mo_integrals_map%map_size
! n_elements = n_elements_max
! call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
! do k1=1,n_elements
! ! get original key
! ! reverse of 2*key (imag part) and 2*key-1 (real part)
! key1 = shiftr(keys(k1)+1,1)
!
! call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
! ! i<=k, j<=l, ik<=jl
! ! ijkl, jilk, klij*, lkji*
!
! if (shiftl(key1,1)==keys(k1)) then !imaginary part (even)
! do k2=1,4
! if (ii(k2)==0) then
! cycle
! endif
! i = ii(k2)
! j = jj(k2)
! k = kk(k2)
! l = ll(k2)
! print'((A),4(I4),1(E15.7),2(I4),2(E9.1))','imag1 ',i,j,k,l,values(k1),k1,k2,i_sign(k2)
!
! !G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
! !G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
! !G_a(i,l) -= D_a (k,j)*(<ij|kl>)
! !G_b(i,l) -= D_b (k,j)*(<ij|kl>)
!
! enddo
! else ! real part
! do k2=1,4
! if (ii(k2)==0) then
! cycle
! endif
! i = ii(k2)
! j = jj(k2)
! k = kk(k2)
! l = ll(k2)
! print'((A),4(I4),1(E15.7),2(I4))','real1 ',i,j,k,l,values(k1),k1,k2
! enddo
! endif
! enddo
! enddo
! deallocate(keys,values)
!
!
! call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max)
! allocate(keys(n_elements_max), values(n_elements_max))
!
! do i8=0_8,ao_integrals_map_2%map_size
! n_elements = n_elements_max
! call get_cache_map(ao_integrals_map_2,i8,keys,values,n_elements)
! do k1=1,n_elements
! ! get original key
! ! reverse of 2*key (imag part) and 2*key-1 (real part)
! key1 = shiftr(keys(k1)+1,1)
!
! call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
! ! i>=k, j<=l, ik<=jl
! ! ijkl, jilk, klij*, lkji*
! if (shiftl(key1,1)==keys(k1)) then !imaginary part
! do k2=1,4
! if (ii(k2)==0) then
! cycle
! endif
! i = ii(k2)
! j = jj(k2)
! k = kk(k2)
! l = ll(k2)
! print'((A),4(I4),1(E15.7),2(I4),2(E9.1))','imag2 ',i,j,k,l,values(k1),k1,k2,i_sign(k2)
! enddo
! else ! real part
! do k2=1,4
! if (ii(k2)==0) then
! cycle
! endif
! i = ii(k2)
! j = jj(k2)
! k = kk(k2)
! l = ll(k2)
! print'((A),4(I4),1(E15.7),2(I4))','real2 ',i,j,k,l,values(k1),k1,k2
! enddo
! endif
! enddo
! enddo
! deallocate(keys,values)
end