modified reorder_core_orb for periodic

src/bitmask/track_orb.irp.f

@@ -32,16 +32,50 @@ end
 subroutine reorder_core_orb
   implicit none
   BEGIN_DOC
- ! TODO: modify for complex
+  ! TODO: test for complex
-! routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
+ ! routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
   END_DOC
   integer :: i,j,iorb
   integer :: k,l
- double precision, allocatable :: accu(:)
   integer, allocatable :: index_core_orb(:),iorder(:)
- double precision, allocatable :: mo_coef_tmp(:,:)
+  double precision, allocatable :: accu(:)
+  integer :: i1,i2
+  if (is_periodic) then
+    complex*16, allocatable :: accu_c(:)
+    allocate(accu(mo_num),accu_c(mo_num),index_core_orb(n_core_orb),iorder(mo_num))
+    do i = 1, n_core_orb
+      iorb = list_core(i)
+      do j = 1, mo_num
+        accu(j) = 0.d0
+        accu_c(j) = (0.d0,0.d0)
+        iorder(j) = j
+        do k = 1, ao_num
+          do l = 1, ao_num
+            accu_c(j) += dconjg(mo_coef_begin_iteration_complex(k,iorb)) * &
+                         mo_coef_complex(l,j) * ao_overlap_complex(k,l)
+          enddo
+        enddo
+        accu(j) = -cdabs(accu_c(j))
+      enddo
+      call dsort(accu,iorder,mo_num)
+      index_core_orb(i) = iorder(1)
+    enddo
+
+    complex*16 :: x_c
+    do j = 1, n_core_orb
+      i1 = list_core(j)
+      i2 = index_core_orb(j)
+      do i=1,ao_num
+         x_c = mo_coef_complex(i,i1)
+         mo_coef_complex(i,i1) = mo_coef_complex(i,i2)
+         mo_coef_complex(i,i2) = x_c
+      enddo
+    enddo
+    !call loc_cele_routine
+   
+    deallocate(accu,accu_c,index_core_orb, iorder)
+  else
     allocate(accu(mo_num),index_core_orb(n_core_orb),iorder(mo_num))
- allocate(mo_coef_tmp(ao_num,mo_num))
    
     do i = 1, n_core_orb
       iorb = list_core(i)
@@ -60,7 +94,6 @@ subroutine reorder_core_orb
     enddo
    
     double precision :: x
- integer :: i1,i2
     do j = 1, n_core_orb
       i1 = list_core(j)
       i2 = index_core_orb(j)
@@ -70,7 +103,8 @@ subroutine reorder_core_orb
          mo_coef(i,i2) = x
       enddo
     enddo
-!call loc_cele_routine
+    !call loc_cele_routine
    
     deallocate(accu,index_core_orb, iorder)
+  endif
 end

src/utils_periodic/qp2-pbc-diff.txt

@@ -14,9 +14,6 @@ ao_ints
 		[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num)  ]
 		compute_ao_integrals_jl
 
-mo_basis
-	reorder_core_orb: implement for periodic
-
 scf
 	finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?)