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Revise POL_SCF printout

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Matthias Krack 2021-10-19 11:38:06 +02:00
parent d062abb14c
commit 57e7b78b7e
1 changed files with 29 additions and 20 deletions
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49
src/fist_pol_scf.F
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@ -184,8 +184,10 @@ CONTAINS
ALLOCATE (efield2(9, natoms))
nkind = SIZE(atomic_kind_set)
IF (iw > 0) WRITE (iw, FMT='(/,T5,"POL_SCF|","Method: self-consistent")')
IF (iw > 0) WRITE (iw, FMT='(T5,"POL_SCF|"," Iteration",7X,"Conv.",T49,"Electrostatic & Induction Energy")')
IF (iw > 0) THEN
WRITE (iw, FMT='(/,T2,"POL_SCF|" ,"Method: self-consistent")')
WRITE (iw, FMT='(T2,"POL_SCF| "," Iteration",7X,"Conv.",T49,"Electrostatic & Induction Energy")')
END IF
pol_scf: DO iter = 1, max_ipol_iter
! Evaluate the electrostatic with Ewald schemes
CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
@ -443,8 +445,11 @@ CONTAINS
! The first conjugate residual is equal to the residual.
conjugate(:, :) = residual
IF (iw > 0) WRITE (iw, FMT='(/,T5,"POL_SCF|","Method: conjugate-gradient")')
IF (iw > 0) WRITE (iw, FMT='(T5,"POL_SCF|"," Iteration",7X,"Conv.",T49,"Electrostatic & Induction Energy")')
IF (iw > 0) THEN
WRITE (iw, FMT="(/,T2,A,T63,A)") "POL_SCF| Method", "conjugate gradient"
WRITE (iw, FMT="(T2,A,T26,A,T49,A)") "POL_SCF| Iteration", &
"Convergence", "Electrostatic & Induction Energy"
END IF
pol_scf: DO iter = 1, max_ipol_iter
IF (debug_this_module) THEN
! In principle the residual must not be computed explicitly any more. It
@ -481,10 +486,10 @@ CONTAINS
END DO
rmsd = SQRT(rmsd/ntot)
IF (iw > 0) THEN
WRITE (iw, FMT='(T5,"POL_SCF|",5X,I5,5X,E12.6,T67,"(not computed)")') iter, rmsd
WRITE (iw, FMT="(T2,A,T11,I9,T22,E15.6,T67,A)") "POL_SCF|", iter, rmsd, "(not computed)"
IF (debug_this_module) THEN
denom = SQRT(denom/ntot)
WRITE (iw, FMT='(T5,"POL_SCF|",5X,"Error on implicit residual:",5X,E12.6)') denom
WRITE (iw, FMT="(T2,A,T66,E15.6)") "POL_SCF| Error on implicit residual", denom
END IF
END IF
@ -556,17 +561,22 @@ CONTAINS
END DO
END DO
! Quit if rmsd is low enough.
! Quit if rmsd is low enough
IF (rmsd <= eps_pol) THEN
IF (iw > 0) WRITE (iw, FMT='(T5,"POL_SCF|",1X,"Self-consistent Polarization achieved.")')
IF (iw > 0) WRITE (iw, FMT="(T2,A)") "POL_SCF| Self-consistent polarization converged"
EXIT pol_scf
END IF
! Print warning when not converged.
iwarn = ((rmsd > eps_pol) .AND. (iter == max_ipol_iter))
IF (iwarn .AND. iw > 0) WRITE (iw, FMT='(T5,"POL_SCF|",1X,"Self-consistent Polarization not converged!")')
IF (iwarn) &
CPWARN("Self-consistent Polarization not converged! ")
! Print warning when not converged
iwarn = ((rmsd > eps_pol) .AND. (iter >= max_ipol_iter))
IF (iwarn) THEN
IF (iw > 0) THEN
WRITE (iw, FMT="(T2,A,I0,A,ES9.3)") &
"POL_SCF| Self-consistent polarization not converged in ", max_ipol_iter, &
" steps to ", eps_pol
END IF
CPWARN("Self-consistent Polarization not converged!")
END IF
END DO pol_scf
IF (debug_this_module) THEN
@ -595,10 +605,10 @@ CONTAINS
END DO
END DO
rmsd = SQRT(rmsd/ntot)
IF (iw > 0) WRITE (iw, FMT='(T5,"POL_SCF|",1X,"Final RMSD of residual:",5X,E12.6)') rmsd
IF (iw > 0) WRITE (iw, FMT="(T2,A,T66,E15.6)") "POL_SCF| Final RMSD of residual", rmsd
! Stop program when congergence is not reached after all
IF (rmsd > eps_pol) THEN
CPWARN("Error in the conjugate gradient method for self-consistent polarization! ")
CPABORT("Error in the conjugate gradient method for self-consistent polarization!")
END IF
ELSE
! Now evaluate after convergence to obtain forces and converged energies
@ -609,14 +619,12 @@ CONTAINS
atomic_kind_set=atomic_kind_set, mm_section=mm_section, &
forces_local=fg_coulomb, forces_glob=f_nonbond, &
pv_local=pv_g, pv_glob=pv_nonbond)
ENDIF
END IF
pot_nonbond = pot_nonbond + pot_nonbond_local
CALL mp_sum(pot_nonbond_local, logger%para_env%group)
IF (iw > 0) THEN
WRITE (iw, FMT='(T5,"POL_SCF|",5X,"Final",T61,F20.10,/)') &
vg_coulomb + pot_nonbond_local + thermo%e_induction
END IF
IF (iw > 0) WRITE (iw, FMT="(T2,A,T61,F20.10)") "POL_SCF| Final", &
vg_coulomb + pot_nonbond_local + thermo%e_induction
! Deallocate working arrays
DEALLOCATE (efield1)
@ -631,6 +639,7 @@ CONTAINS
"PRINT%ITER_INFO")
CALL timestop(handle)
END SUBROUTINE fist_pol_evaluate_cg
! **************************************************************************************************