mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
119 lines
3.4 KiB
Fortran
119 lines
3.4 KiB
Fortran
program print_2e_integrals_from_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 ao_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(ao_integrals_map,n_elements_max)
|
|
allocate(keys(n_elements_max), values(n_elements_max))
|
|
|
|
do i8=0_8,ao_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
|