fixed array assignment for complex nos

src/determinants/density_matrix.irp.f

@@ -259,6 +259,7 @@ subroutine set_natural_mos
   label = "Natural"
   integer :: i,j,iorb,jorb,k
   if (is_complex) then
+
     !todo: implement for kpts
     do k=1,kpt_num
       do i = 1, n_virt_orb_kpts(k)
@@ -273,6 +274,14 @@ subroutine set_natural_mos
         enddo
       enddo
     enddo
+    !print*,'1RDM'
+    !do k=1,kpt_num
+    !  do j=1,mo_num_per_kpt
+    !    do i=1,mo_num_per_kpt
+    !      print'(3(I5),2(E25.15))',i,j,k,one_e_dm_mo_kpts(i,j,k)
+    !    enddo
+    !  enddo
+    !enddo
 !    call mo_as_svd_vectors_of_mo_matrix_eig_complex(one_e_dm_mo_complex,size(one_e_dm_mo_complex,1),mo_num,mo_num,mo_occ,label)
     call mo_as_svd_vectors_of_mo_matrix_eig_kpts(one_e_dm_mo_kpts,size(one_e_dm_mo_kpts,1),mo_num_per_kpt,mo_num_per_kpt,kpt_num,mo_occ_kpts,label)
     soft_touch mo_occ_kpts

src/mo_basis/mos_cplx.irp.f

@@ -228,7 +228,7 @@ BEGIN_PROVIDER [ complex*16, mo_coef_kpts, (ao_num_per_kpt, mo_num_per_kpt, kpt_
 
   if (mpi_master) then
     ! Coefs
-    call ezfio_has_mo_basis_mo_coef_complex(exists)
+    call ezfio_has_mo_basis_mo_coef_kpts(exists)
   endif
   IRP_IF MPI_DEBUG
     print *,  irp_here, mpi_rank

src/mo_basis/utils.irp.f

@@ -2,7 +2,7 @@ subroutine save_mos
   implicit none
   double precision, allocatable  :: buffer(:,:)
   complex*16, allocatable        :: buffer_c(:,:),buffer_k(:,:,:)
-  integer                        :: i,j,k
+  integer                        :: i,j,k,ishft,jshft
   !TODO: change this for periodic?
   !      save real/imag parts of mo_coef_complex
   !      otherwise need to make sure mo_coef and mo_coef_imag
@@ -12,19 +12,40 @@ subroutine save_mos
   call ezfio_set_mo_basis_mo_label(mo_label)
   call ezfio_set_mo_basis_ao_md5(ao_md5)
   if (is_complex) then
-    !allocate ( buffer_c(ao_num,mo_num))
+    allocate ( buffer_c(ao_num,mo_num))
     allocate ( buffer_k(ao_num_per_kpt,mo_num_per_kpt,kpt_num))
     buffer_k = (0.d0,0.d0)
     do k=1,kpt_num
       do j = 1, mo_num_per_kpt
         do i = 1, ao_num_per_kpt
           buffer_k(i,j,k) = mo_coef_kpts(i,j,k)
+          !print*,i,j,k,buffer_k(i,j,k)
+        enddo
+      enddo
+    enddo
+    buffer_c = (0.d0,0.d0)
+    do k=1,kpt_num
+      ishft = (k-1)*ao_num_per_kpt
+      jshft = (k-1)*mo_num_per_kpt
+      do j=1,mo_num_per_kpt
+        do i=1,ao_num_per_kpt
+          buffer_c(i+ishft,j+jshft) = buffer_k(i,j,k)
         enddo
       enddo
     enddo
     call ezfio_set_mo_basis_mo_coef_kpts(buffer_k)
-    deallocate (buffer_k)
+    call ezfio_set_mo_basis_mo_coef_complex(buffer_c)
+
+    deallocate (buffer_k,buffer_c)
+    mo_occ = 0.d0
+    do k=1,kpt_num
+      ishft=(k-1)*mo_num_per_kpt
+      do i=1,mo_num_per_kpt
+        mo_occ(i+ishft)=mo_occ_kpts(i,k)
+      enddo
+    enddo
     call ezfio_set_mo_basis_mo_occ_kpts(mo_occ_kpts)
+    call ezfio_set_mo_basis_mo_occ(mo_occ)
   else
     allocate ( buffer(ao_num,mo_num) )
     buffer = 0.d0

src/mo_basis/utils_cplx.irp.f

@@ -415,7 +415,7 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig_kpts(matrix,lda,m,n,nk,eig,label)
         A(i,j) = matrix(i,j,k)
       enddo
     enddo
-    mo_coef_new = mo_coef_kpts(1,1,k)
+    mo_coef_new(1:ao_num_per_kpt,1:m) = mo_coef_kpts(1:ao_num_per_kpt,1:m,k)
 
     call svd_complex(A,lda,U,lda,D,Vt,lda,m,n)
 
@@ -428,6 +428,11 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig_kpts(matrix,lda,m,n,nk,eig,label)
     do i=1,m
       eig(i,k) = D(i)
     enddo
+    !do j=1,mo_num_per_kpt
+    !  do i=1,mo_num_per_kpt
+    !    print'(3(I5),2(E25.15))',i,j,k,mo_coef_kpts(i,j,k)
+    !  enddo
+    !enddo
   enddo
 
   deallocate(A,mo_coef_new,U,Vt,D)

src/tools/save_natorb.irp.f

@@ -17,6 +17,7 @@ program save_natorb
   call save_natural_mos
   call save_ref_determinant
   call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
+  call ezfio_set_mo_two_e_ints_io_df_mo_integrals('None')
   call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
   call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
   call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('None')