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Move absbc into per-iteration loop with density recomputation #5

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Merged
kylegodbey merged 4 commits into from
Mar 11, 2026
Merged

Move absbc into per-iteration loop with density recomputation #5

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e02d674
Initial plan
Copilot Mar 11, 2026
55a0abc
Move absbc to per-iteration loop with density recomputation
Copilot Mar 11, 2026
5f8f314
Remove params.mod build artifact and add .gitignore for Code directory
Copilot Mar 11, 2026
de87ed9
Avoid double density computation when nabsorb > 0
Copilot Mar 11, 2026
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1 change: 1 addition & 0 deletions Code/.gitignore
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Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
*.mod
19 changes: 15 additions & 4 deletions Code/dynamic.f90
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Expand Up @@ -224,7 +224,6 @@ SUBROUTINE dynamichf
!$OMP END PARALLEL DO
IF(tmpi) CALL collect_densities
! calculate mean fields and external fields
IF(nabsorb > 0) CALL absbc(nabsorb,iter,nt,time)
CALL skyrme
IF(text_timedep) CALL extfld(0.D0)
CALL tinfo
Expand Down Expand Up @@ -269,19 +268,31 @@ SUBROUTINE dynamichf
current=0.0D0
sdens=0.0D0
sodens=0.0D0
! propagate to end of step, accumulate densities
! propagate to end of step; accumulate densities only if no absorbing boundaries
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(nst,ps4) SCHEDULE(STATIC) &
!$OMP REDUCTION(+:rho,tau,current,sdens,sodens)
DO nst=1,nstloc
ps4=psi(:,:,:,:,nst)
CALL tstep(isospin(globalindex(nst)),mxpact,ps4)
CALL add_density(isospin(globalindex(nst)),wocc(globalindex(nst)), &
IF(nabsorb == 0) CALL add_density(isospin(globalindex(nst)),wocc(globalindex(nst)), &
ps4,rho,tau,current,sdens,sodens)
psi(:,:,:,:,nst)=ps4
ENDDO
!$OMP END PARALLEL DO
! sum up over nodes
IF(tmpi) CALL collect_densities
IF(nabsorb == 0 .AND. tmpi) CALL collect_densities
! Apply absorbing boundary conditions and compute densities from masked wavefunctions
IF(nabsorb > 0) THEN
CALL absbc(nabsorb,iter,nt,time)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(nst) SCHEDULE(STATIC) &
!$OMP REDUCTION(+:rho,tau,current,sdens,sodens)
DO nst=1,nstloc
CALL add_density(isospin(globalindex(nst)),wocc(globalindex(nst)), &
psi(:,:,:,:,nst),rho,tau,current,sdens,sodens)
ENDDO
!$OMP END PARALLEL DO
IF(tmpi) CALL collect_densities
END IF
! Step 4: eliminate center-of-mass motion if desired
IF(mrescm/=0) THEN
IF(MOD(iter,mrescm)==0) THEN
Expand Down