diff --git a/scripts/qp_exc_energy.py b/scripts/qp_exc_energy.py index 44136311..e08866e3 100755 --- a/scripts/qp_exc_energy.py +++ b/scripts/qp_exc_energy.py @@ -157,11 +157,15 @@ A = np.array( [ [ data[-1][1], 1. ], B = np.array( [ [ data[-1][0] ], [ data[-2][0] ] ] ) E0 = np.linalg.solve(A,B)[1] +E0 = E0[0] + A = np.array( [ [ data[-1][4], 1. ], [ data[-2][4], 1. ] ] ) B = np.array( [ [ data[-1][3] ], [ data[-2][3] ] ] ) E1 = np.linalg.solve(A,B)[1] +E1 = E1[0] + average_2 = (E1-E0)*to_eV A = np.array( [ [ data[-1][1], 1. ], @@ -170,14 +174,18 @@ A = np.array( [ [ data[-1][1], 1. ], B = np.array( [ [ data[-1][0] ], [ data[-2][0] ], [ data[-3][0] ] ] ) -E0 = np.linalg.lstsq(A,B,rcond=None)[0][1] +E0 = np.linalg.lstsq(A,B,rcond=None)[0] +E0 = E0[0][0] + A = np.array( [ [ data[-1][4], 1. ], [ data[-2][4], 1. ], [ data[-3][4], 1. ] ] ) B = np.array( [ [ data[-1][3] ], [ data[-2][3] ], [ data[-3][3] ] ] ) -E1 = np.linalg.lstsq(A,B,rcond=None)[0][1] +E1 = np.linalg.lstsq(A,B,rcond=None)[0] +E1 = E1[0][0] + average_3 = (E1-E0)*to_eV exc = ((data[-1][3] + data[-1][4]) - (data[-1][0] + data[-1][1])) * to_eV diff --git a/src/davidson/u0_hs2_u0.irp.f b/src/davidson/u0_hs2_u0.irp.f index 3afe4ec6..f2ce7aa9 100644 --- a/src/davidson/u0_hs2_u0.irp.f +++ b/src/davidson/u0_hs2_u0.irp.f @@ -291,7 +291,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, ASSERT (istart > 0) ASSERT (istep > 0) - !$OMP DO SCHEDULE(guided,64) + !$OMP DO SCHEDULE(dynamic,64) do k_a=istart+ishift,iend,istep krow = psi_bilinear_matrix_rows(k_a) @@ -469,7 +469,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, enddo !$OMP END DO - !$OMP DO SCHEDULE(guided,64) + !$OMP DO SCHEDULE(dynamic,64) do k_a=istart+ishift,iend,istep