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Fixed rPT2 small bug

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This commit is contained in:
Anthony Scemama 2019-06-04 11:15:43 +02:00
parent fedc20dc31
commit e53e7585f9
3 changed files with 6 additions and 6 deletions
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6
src/cipsi/cipsi.irp.f
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@ -92,7 +92,7 @@ subroutine run_cipsi
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
do k=1,N_states do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo enddo
call save_energy(psi_energy_with_nucl_rep, rpt2) call save_energy(psi_energy_with_nucl_rep, rpt2)
@ -137,7 +137,7 @@ subroutine run_cipsi
norm,0) ! Stochastic PT2 norm,0) ! Stochastic PT2
SOFT_TOUCH threshold_generators SOFT_TOUCH threshold_generators
do k=1,N_states do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo enddo
call save_energy(psi_energy_with_nucl_rep, pt2) call save_energy(psi_energy_with_nucl_rep, pt2)
endif endif
@ -148,7 +148,7 @@ subroutine run_cipsi
do k=1,N_states do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo enddo
call save_energy(psi_energy_with_nucl_rep, rpt2) call save_energy(psi_energy_with_nucl_rep, rpt2)

4
src/cipsi/stochastic_cipsi.irp.f
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@ -88,7 +88,7 @@ subroutine run_stochastic_cipsi
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
do k=1,N_states do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo enddo
call save_energy(psi_energy_with_nucl_rep, rpt2) call save_energy(psi_energy_with_nucl_rep, rpt2)
@ -128,7 +128,7 @@ subroutine run_stochastic_cipsi
norm,0) ! Stochastic PT2 norm,0) ! Stochastic PT2
do k=1,N_states do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo enddo
call save_energy(psi_energy_with_nucl_rep, rpt2) call save_energy(psi_energy_with_nucl_rep, rpt2)

2
src/fci/pt2.irp.f
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@ -46,7 +46,7 @@ subroutine run
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, & call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
norm,0) ! Stochastic PT2 norm,0) ! Stochastic PT2
do k=1,N_states do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo enddo
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)