diff --git a/src/kpoint_methods.F b/src/kpoint_methods.F index dc7aea895c..71c3857a5a 100644 --- a/src/kpoint_methods.F +++ b/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 diff --git a/src/kpoint_types.F b/src/kpoint_types.F index 8281c38651..9c07224d70 100644 --- a/src/kpoint_types.F +++ b/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 ! ************************************************************************************************** diff --git a/src/mp2.F b/src/mp2.F index f7cec58b9c..f719fb243b 100644 --- a/src/mp2.F +++ b/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 diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F index 29cf915aec..998ea0449f 100644 --- a/src/mp2_gpw.F +++ b/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) diff --git a/src/rpa_ri_gpw.F b/src/rpa_ri_gpw.F index 9b245c495d..89dccb6f5c 100644 --- a/src/rpa_ri_gpw.F +++ b/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.)