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put the openmp 2rdm

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This commit is contained in:
Emmanuel Giner LCT 2019-07-16 19:51:53 +02:00
parent 33b38b5d78
commit dfd5f25af7
3 changed files with 2 additions and 5 deletions
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2
src/casscf/densities.irp.f
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@ -56,7 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
uu = list_act(u) uu = list_act(u)
do t = 1, n_act_orb do t = 1, n_act_orb
tt = list_act(t) tt = list_act(t)
P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x) P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
enddo enddo
enddo enddo
enddo enddo

3
src/determinants/h_apply.irp.f
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@ -182,9 +182,6 @@ subroutine copy_H_apply_buffer_to_wf
ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num ) ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num )
enddo enddo
do k=1,N_states do k=1,N_states
print*,"H_apply_buffer(j)%N_det",H_apply_buffer(j)%N_det
print*,'N_det_old = ',N_det_old
print*,'size(psi_coef,1)', size(psi_coef,1)
do i=1,H_apply_buffer(j)%N_det do i=1,H_apply_buffer(j)%N_det
psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k) psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k)
enddo enddo

2
src/generators_fluid/generators_hf.irp.f
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@ -34,7 +34,7 @@ END_PROVIDER
end do end do
psi_det_generators_HF(:,:,1) = psi_det(:,:,j) psi_det_generators_HF(:,:,1) = psi_det(:,:,j)
psi_coef_generators_HF(1,:) = psi_coef_generators_HF(j,:) psi_coef_generators_HF(1,:) = 1.d0
END_PROVIDER END_PROVIDER