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https://github.com/QuantumPackage/qp2.git
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137 lines
4.1 KiB
Fortran
137 lines
4.1 KiB
Fortran
program debug_mo_map
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call run
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end
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subroutine run
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use map_module
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implicit none
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BEGIN_DOC
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! Alpha and Beta Fock matrices in AO basis set
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END_DOC
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!TODO: finish implementing this: see complex qp1 (different mapping)
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integer :: i,j,k,l,k1,r,s
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integer :: i0,j0,k0,l0
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integer*8 :: p,q
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complex*16 :: integral, c0
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PROVIDE mo_two_e_integrals_in_map
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integer(omp_lock_kind) :: lck(ao_num)
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integer(map_size_kind) :: i8
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integer :: ii(4), jj(4), kk(4), ll(4), k2
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integer(cache_map_size_kind) :: n_elements_max, n_elements
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integer(key_kind), allocatable :: keys(:)
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double precision, allocatable :: values(:)
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complex*16, parameter :: i_sign(4) = (/(0.d0,1.d0),(0.d0,1.d0),(0.d0,-1.d0),(0.d0,-1.d0)/)
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integer(key_kind) :: key1
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! call get_cache_map_n_elements_max(mo_integrals_map,n_elements_max)
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! allocate(keys(n_elements_max), values(n_elements_max))
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print*,' map_size1 = ',mo_integrals_map%map_size
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print*,'n_elements1 = ',mo_integrals_map%n_elements
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do i8=0_8,mo_integrals_map%map_size
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print*,' cache1 idx = ',i8
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print*,' map_size = ',mo_integrals_map%map(i8)%map_size
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print*,' n_elements = ',mo_integrals_map%map(i8)%n_elements
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enddo
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print*,' map_size2 = ',mo_integrals_map_2%map_size
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print*,'n_elements2 = ',mo_integrals_map_2%n_elements
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do i8=0_8,mo_integrals_map_2%map_size
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print*,' cache2 idx = ',i8
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print*,' map_size = ',mo_integrals_map_2%map(i8)%map_size
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print*,' n_elements = ',mo_integrals_map_2%map(i8)%n_elements
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enddo
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! do i8=0_8,mo_integrals_map%map_size
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! n_elements = n_elements_max
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! call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
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! do k1=1,n_elements
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! ! get original key
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! ! reverse of 2*key (imag part) and 2*key-1 (real part)
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! key1 = shiftr(keys(k1)+1,1)
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!
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! call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
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! ! i<=k, j<=l, ik<=jl
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! ! ijkl, jilk, klij*, lkji*
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!
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! if (shiftl(key1,1)==keys(k1)) then !imaginary part (even)
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! do k2=1,4
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! if (ii(k2)==0) then
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! cycle
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! endif
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! i = ii(k2)
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! j = jj(k2)
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! k = kk(k2)
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! l = ll(k2)
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! print'((A),4(I4),1(E15.7),2(I4),2(E9.1))','imag1 ',i,j,k,l,values(k1),k1,k2,i_sign(k2)
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!
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! !G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
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! !G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
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! !G_a(i,l) -= D_a (k,j)*(<ij|kl>)
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! !G_b(i,l) -= D_b (k,j)*(<ij|kl>)
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!
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! enddo
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! else ! real part
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! do k2=1,4
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! if (ii(k2)==0) then
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! cycle
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! endif
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! i = ii(k2)
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! j = jj(k2)
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! k = kk(k2)
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! l = ll(k2)
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! print'((A),4(I4),1(E15.7),2(I4))','real1 ',i,j,k,l,values(k1),k1,k2
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! enddo
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! endif
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! enddo
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! enddo
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! deallocate(keys,values)
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!
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!
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! call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max)
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! allocate(keys(n_elements_max), values(n_elements_max))
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!
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! do i8=0_8,ao_integrals_map_2%map_size
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! n_elements = n_elements_max
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! call get_cache_map(ao_integrals_map_2,i8,keys,values,n_elements)
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! do k1=1,n_elements
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! ! get original key
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! ! reverse of 2*key (imag part) and 2*key-1 (real part)
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! key1 = shiftr(keys(k1)+1,1)
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!
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! call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
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! ! i>=k, j<=l, ik<=jl
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! ! ijkl, jilk, klij*, lkji*
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! if (shiftl(key1,1)==keys(k1)) then !imaginary part
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! do k2=1,4
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! if (ii(k2)==0) then
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! cycle
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! endif
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! i = ii(k2)
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! j = jj(k2)
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! k = kk(k2)
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! l = ll(k2)
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! print'((A),4(I4),1(E15.7),2(I4),2(E9.1))','imag2 ',i,j,k,l,values(k1),k1,k2,i_sign(k2)
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! enddo
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! else ! real part
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! do k2=1,4
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! if (ii(k2)==0) then
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! cycle
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! endif
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! i = ii(k2)
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! j = jj(k2)
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! k = kk(k2)
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! l = ll(k2)
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! print'((A),4(I4),1(E15.7),2(I4))','real2 ',i,j,k,l,values(k1),k1,k2
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! enddo
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! endif
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! enddo
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! enddo
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! deallocate(keys,values)
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end
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