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openmp in mpn

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Anthony Scemama 2021-01-04 22:37:55 +01:00
parent 9b114f17e5
commit e3bc5b8c40
1 changed files with 5 additions and 1 deletions
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6
devel/mpn/mpn.irp.f
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@ -21,7 +21,11 @@ program mpn
e_pert(1) = hf_energy - e_pert(0) - nuclear_repulsion e_pert(1) = hf_energy - e_pert(0) - nuclear_repulsion
do k=1,mp_order do k=1,mp_order
! H_ij C^(k-1) ! H_ij C^(k-1)
call h_s2_u_0_nstates_zmq(c_pert(1,k),s2,c_pert(1,k-1),1,N_det) if (distributed_davidson) then
call H_S2_u_0_nstates_zmq (c_pert(1,k),s2,c_pert(1,k-1),1,N_det)
else
call H_S2_u_0_nstates_openmp(c_pert(1,k),s2,c_pert(1,k-1),1,N_det)
endif
if (k>1) then if (k>1) then
e_pert(k) += c_pert(1,k) e_pert(k) += c_pert(1,k)
endif endif