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bugs in mrcepa0_general and mrcc_utils

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This commit is contained in:
Yann Garniron 2016-10-14 12:40:29 +02:00
parent e1e896dab3
commit b780a6540a
2 changed files with 4 additions and 3 deletions
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5
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -644,7 +644,7 @@ END_PROVIDER
AtA_ind = 0 AtA_ind = 0
AtA_val = 0d0 AtA_val = 0d0
x = 0d0 x = 0d0
A_val_mwen = 0d0 !A_val_mwen = 0d0
N_col = 0 N_col = 0
col_shortcut = 0 col_shortcut = 0
@ -699,7 +699,8 @@ END_PROVIDER
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)& !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)&
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s) !$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
allocate(A_val_mwen(nex), A_ind_mwen(nex)) allocate(A_val_mwen(nex), A_ind_mwen(nex))
A_ind_mwen = 0 !A_ind_mwen = 0
!A_val_mwen = 0d0
!$OMP DO schedule(dynamic, 100) !$OMP DO schedule(dynamic, 100)
do at_row = 1, nex do at_row = 1, nex
wk = 0 wk = 0

2
plugins/mrcepa0/mrcepa0_general.irp.f
View File

@ -28,7 +28,7 @@ subroutine run(N_st,energy)
enddo enddo
SOFT_TOUCH psi_coef ci_energy_dressed SOFT_TOUCH psi_coef ci_energy_dressed
call write_double(6,ci_energy_dressed(1),"Final MRCC energy") call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1)) call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
call save_wavefunction call save_wavefunction
energy(:) = ci_energy_dressed(:) energy(:) = ci_energy_dressed(:)
else else