From 16d3f8b6d0b0ab1ecd505693e1a13351a453d0ed Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Wed, 8 Apr 2020 11:12:27 -0500
Subject: [PATCH] debugging

---
 src/utils_complex/debug_mo_map.irp.f | 136 +++++++++++++++++++++++++++
 1 file changed, 136 insertions(+)
 create mode 100644 src/utils_complex/debug_mo_map.irp.f

diff --git a/src/utils_complex/debug_mo_map.irp.f b/src/utils_complex/debug_mo_map.irp.f
new file mode 100644
index 00000000..be593214
--- /dev/null
+++ b/src/utils_complex/debug_mo_map.irp.f
@@ -0,0 +1,136 @@
+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