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Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated

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Anthony Scemama 2025-02-03 13:41:46 +01:00
parent c285aaca49
commit 4b9939e738
2 changed files with 12 additions and 4 deletions
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12
scripts/qp_exc_energy.py
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@ -157,11 +157,15 @@ A = np.array( [ [ data[-1][1], 1. ],
B = np.array( [ [ data[-1][0] ], B = np.array( [ [ data[-1][0] ],
[ data[-2][0] ] ] ) [ data[-2][0] ] ] )
E0 = np.linalg.solve(A,B)[1] E0 = np.linalg.solve(A,B)[1]
E0 = E0[0]
A = np.array( [ [ data[-1][4], 1. ], A = np.array( [ [ data[-1][4], 1. ],
[ data[-2][4], 1. ] ] ) [ data[-2][4], 1. ] ] )
B = np.array( [ [ data[-1][3] ], B = np.array( [ [ data[-1][3] ],
[ data[-2][3] ] ] ) [ data[-2][3] ] ] )
E1 = np.linalg.solve(A,B)[1] E1 = np.linalg.solve(A,B)[1]
E1 = E1[0]
average_2 = (E1-E0)*to_eV average_2 = (E1-E0)*to_eV
A = np.array( [ [ data[-1][1], 1. ], A = np.array( [ [ data[-1][1], 1. ],
@ -170,14 +174,18 @@ A = np.array( [ [ data[-1][1], 1. ],
B = np.array( [ [ data[-1][0] ], B = np.array( [ [ data[-1][0] ],
[ data[-2][0] ], [ data[-2][0] ],
[ data[-3][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. ], A = np.array( [ [ data[-1][4], 1. ],
[ data[-2][4], 1. ], [ data[-2][4], 1. ],
[ data[-3][4], 1. ] ] ) [ data[-3][4], 1. ] ] )
B = np.array( [ [ data[-1][3] ], B = np.array( [ [ data[-1][3] ],
[ data[-2][3] ], [ data[-2][3] ],
[ data[-3][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 average_3 = (E1-E0)*to_eV
exc = ((data[-1][3] + data[-1][4]) - (data[-1][0] + data[-1][1])) * to_eV exc = ((data[-1][3] + data[-1][4]) - (data[-1][0] + data[-1][1])) * to_eV

4
src/davidson/u0_hs2_u0.irp.f
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@ -291,7 +291,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
ASSERT (istart > 0) ASSERT (istart > 0)
ASSERT (istep > 0) ASSERT (istep > 0)
!$OMP DO SCHEDULE(guided,64) !$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep do k_a=istart+ishift,iend,istep
krow = psi_bilinear_matrix_rows(k_a) krow = psi_bilinear_matrix_rows(k_a)
@ -469,7 +469,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP DO SCHEDULE(guided,64) !$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep do k_a=istart+ishift,iend,istep