renaming to match qmcpack

src/nuclei/EZFIO.cfg

@@ -61,13 +61,13 @@ doc: array containing information about k-point symmetry
 size: (nuclei.kpt_num,nuclei.kpt_num,nuclei.kpt_num)
 interface: ezfio
 
-[kpt_pair_map]
+[qktok2]
 type: integer
 doc: mapping from pairs of kpts to total per electron
 size: (nuclei.kpt_num,nuclei.kpt_num)
 interface: ezfio
 
-[kpt_inv]
+[minusk]
 type: integer
 doc: additive inverse for each kpt
 size: (nuclei.kpt_num)

src/nuclei/kconserv_cplx.irp.f

@@ -31,49 +31,49 @@ BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
   endif
 END_PROVIDER
 
-BEGIN_PROVIDER [integer, kpt_pair_map, (kpt_num,kpt_num)]
+BEGIN_PROVIDER [integer, qktok2, (kpt_num,kpt_num)]
   implicit none
   BEGIN_DOC
   ! Information about k-point symmetry
   !
-  ! for k-points I,K: kpt_pair_map(I,K) = \alpha
+  ! for k-points I,K: qktok2(K,I) = \alpha
   ! where Q_{\alpha} = k_I - k_K
   ! 
   END_DOC
 
   if (read_kpt_symm) then
-    call ezfio_get_nuclei_kpt_pair_map(kpt_pair_map)
+    call ezfio_get_nuclei_qktok2(qktok2)
-    print *,  'kpt_pair_map read from disk'
+    print *,  'qktok2 read from disk'
   else
-    print*,'kpt_pair_map must be provided'
+    print*,'qktok2 must be provided'
     stop -1
   endif
   if (write_kpt_symm) then
-    call ezfio_set_nuclei_kpt_pair_map(kpt_pair_map)
+    call ezfio_set_nuclei_qktok2(qktok2)
-    print *,  'kpt_pair_map written to disk'
+    print *,  'qktok2 written to disk'
   endif
 END_PROVIDER
 
-BEGIN_PROVIDER [integer, kpt_inv, (kpt_num)]
+BEGIN_PROVIDER [integer, minusk, (kpt_num)]
   implicit none
   BEGIN_DOC
   ! Information about k-point symmetry
   !
-  ! for k-point I: kpt_inv(I) = K
+  ! for k-point I: minusk(I) = K
   ! where k_I + k_K = 0 (mod G)
   ! 
   END_DOC
 
   if (read_kpt_symm) then
-    call ezfio_get_nuclei_kpt_inv(kpt_inv)
+    call ezfio_get_nuclei_minusk(minusk)
-    print *,  'kpt_inv read from disk'
+    print *,  'minusk read from disk'
   else
-    print*,'kpt_inv must be provided'
+    print*,'minusk must be provided'
     stop -1
   endif
   if (write_kpt_symm) then
-    call ezfio_set_nuclei_kpt_inv(kpt_inv)
+    call ezfio_set_nuclei_minusk(minusk)
-    print *,  'kpt_inv written to disk'
+    print *,  'minusk written to disk'
   endif
 END_PROVIDER
 
@@ -86,6 +86,16 @@ BEGIN_PROVIDER [integer, kpt_sparse_map, (kpt_num)]
   ! if j>0: data for k_I is stored at index j in chol_ints
   ! if j<0: data for k_I is conj. transp. of data at index j in chol_{ao,mo}_integrals_complex
   !
+  ! if we have h5 data stored under L[i]:
+  ! count=1
+  ! do i=1,N_L
+  !   kpt_sparse_map(i)=count
+  !   if (minusk(i) != i) then
+  !     kpt_sparse_map(minusk(i)) = -count
+  !   endif
+  !   count += 1
+  ! enddo
+  ! 
   END_DOC
 
   if (read_kpt_symm) then
@@ -112,15 +122,15 @@ end subroutine
 subroutine set_kconserv(kcon)
   implicit none
   integer, intent(out) :: kcon(kpt_num,kpt_num,kpt_num)
-  integer :: i,j,k,qij
+  integer :: i,j,k,qik
 
   do i=1,kpt_num
     do k=1,kpt_num
       ! Q = k_I - k_K
-      qik = kpt_pair_map(i,k)
+      qik = qktok2(k,i)
       do j=1,kpt_num
         ! k_L = k_J - (-(k_I - k_K))
-        kcon(i,j,k) = kpt_pair_map(j,kpt_inv(qik))
+        kcon(i,j,k) = qktok2(minusk(j),qik)
       enddo
     enddo
   enddo