fix

svn-origin-rev: 18552

src/kpoint_methods.F

@@ -641,6 +641,9 @@ CONTAINS
          END DO
       END DO
 
+      IF (ASSOCIATED(kpoint%index_to_cell)) THEN
+         DEALLOCATE (kpoint%index_to_cell)
+      END IF
       ALLOCATE (kpoint%index_to_cell(3, ncount))
       index_to_cell => kpoint%index_to_cell
       DO ic = 1, ncount

src/kpoint_types.F

@@ -217,6 +217,10 @@ CONTAINS
 
       ALLOCATE (kpoint%cell_to_index(0:0, 0:0, 0:0))
       kpoint%cell_to_index(:, :, :) = 1
+
+      ALLOCATE (kpoint%index_to_cell(0:0, 0:0))
+      kpoint%index_to_cell(:, :) = 0
+
    END SUBROUTINE kpoint_create
 
 ! **************************************************************************************************

src/mp2.F

@@ -207,15 +207,11 @@ CONTAINS
                          blacs_env=blacs_env, &
                          energy=energy, &
                          rho=rho, &
-                         !                        mos=mos, &
                          kpoints=kpoints, &
                          scf_env=scf_env, &
-                         !                        virial=virial, &
                          matrix_ks_kp=matrix_ks_kp, &
                          matrix_s_kp=matrix_s_kp, &
-                         !                        matrix_ks_aux_fit=matrix_ks_aux, &
-                         mp2_env=mp2_env) !, &
-!                        admm_env=admm_env)
+                         mp2_env=mp2_env)
 
          CALL get_gamma(matrix_s, matrix_ks, mos, &
                         matrix_s_kp, matrix_ks_kp, kpoints)
@@ -1604,7 +1600,7 @@ CONTAINS
       nspins = SIZE(matrix_ks_kp, 1)
 
       matrix_ks(1:nspins) => matrix_ks_kp(1:nspins, 1)
-      matrix_s(1:nspins) => matrix_s_kp(1:nspins, 1)
+      matrix_s(1:1) => matrix_s_kp(1:1, 1)
       mos(1:nspins) => kpoints%kp_env(1)%kpoint_env%mos(1:nspins, 1)
 
    END SUBROUTINE

src/mp2_gpw.F

@@ -370,7 +370,7 @@ CONTAINS
                       dft_control=dft_control, &
                       matrix_s_kp=matrix_s_kp)
 
-      matrix_s(1:nspins) => matrix_s_kp(1:nspins, 1)
+      matrix_s(1:1) => matrix_s_kp(1:1, 1)
 
       CALL get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
 

src/rpa_ri_gpw.F

@@ -1,5 +1,3 @@
-
-!--------------------------------------------------------------------------------------------------!
 !--------------------------------------------------------------------------------------------------!
 !   CP2K: A general program to perform molecular dynamics simulations                              !
 !   Copyright (C) 2000 - 2018  CP2K developers group                                               !
@@ -1897,7 +1895,7 @@ CONTAINS
       NULLIFY (mat_mo_coeff)
       CALL dbcsr_init_p(mat_mo_coeff)
       CALL dbcsr_create(matrix=mat_mo_coeff, &
-                        template=matrix_s(ispin)%matrix, &
+                        template=matrix_s(1)%matrix, &
                         matrix_type=dbcsr_type_no_symmetry)
 
       CALL copy_fm_to_dbcsr(fm_mo_coeff, mat_mo_coeff, keep_sparsity=.FALSE.)