From 3ef4db5c6ff2f6ddf5b934fa6c65e8981f08240f Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Mon, 8 Nov 2021 14:49:20 +0100
Subject: [PATCH] Information on convergence of constraint angles only over
angles that really are constraint.
The loop calculates the difference in angles before and after they are fixed.
This should always be zero for non-constraint moments (apart from a small deviation
that we not fully understand right now) and converge to zero for constraint moments
(at least approximately, with the torque-based calculation there will be some remaining
difference). For angles constraint only with the old method however, this will converge
to a non-zero value that is not of interest and hides the information on the constraint
moments. Thus, after this commit, they are skipped in the calculation of what is called
"Largest change of angle for constraint moment".
---
.../KKRnano/source/ProcessKKRresults_mod.F90 | 42 +++++++++++--------
1 file changed, 24 insertions(+), 18 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 2c63166ee..9e8f90f2b 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -1693,7 +1693,7 @@ module ProcessKKRresults_mod
max_torque_sqrd = 0.
max_torque_atom = 0
max_constr_angle_change = 0.
- max_constr_angle_change_atom = 0
+ max_constr_angle_change_atom = -1 ! Initially a flag that means "feature not used (yet)"
! Calculate size of data written per atom
call calculateResults1FileShapes(reclen, recnum, compute_total_energy, &
@@ -1813,21 +1813,24 @@ module ProcessKKRresults_mod
max_torque_atom = i1
end if
- ! Look for largest angle change of constraint atom
- ! Calculate local frame of reference direction
- dir(1) = sin(theta_noco)*cos(phi_noco)
- dir(2) = sin(theta_noco)*sin(phi_noco)
- dir(3) = cos(theta_noco)
- ! Normalize moment to get direction before fixing
- newmoment = newmoment / sqrt(dot_product(newmoment, newmoment))
- ! For negative moments, correct sign
- newmoment = newmoment * sign(1., dot_product(newmoment, dir))
- ! Calculate change in angle
- constr_angle_change = acos(dot_product(newmoment, dir))
- if (constr_angle_change > max_constr_angle_change) then
- ! Update max change in angle
- max_constr_angle_change = constr_angle_change
- max_constr_angle_change_atom = i1
+ ! Only for atoms with constraining fields
+ if (angle_fix_mode >= 2) then
+ ! Look for largest angle change of constraint moment
+ ! Calculate local frame of reference direction
+ dir(1) = sin(theta_noco)*cos(phi_noco)
+ dir(2) = sin(theta_noco)*sin(phi_noco)
+ dir(3) = cos(theta_noco)
+ ! Normalize moment to get direction before fixing
+ newmoment = newmoment / sqrt(dot_product(newmoment, newmoment))
+ ! For negative moments, correct sign
+ newmoment = newmoment * sign(1., dot_product(newmoment, dir))
+ ! Calculate change in angle
+ constr_angle_change = acos(dot_product(newmoment, dir))
+ if (constr_angle_change > max_constr_angle_change) then
+ ! Update max change in angle
+ max_constr_angle_change = constr_angle_change
+ max_constr_angle_change_atom = i1
+ end if
end if
end if
@@ -1875,8 +1878,11 @@ module ProcessKKRresults_mod
if (noncobfield .and. bfield_verbosity >= 2) then
write(6, fmt=F81) max_torque_atom
write(6, fmt=F82) sqrt(max_torque_sqrd)
- write(6, fmt=F83) max_constr_angle_change_atom
- write(6, fmt=F84) 180.0/PI*max_constr_angle_change
+ ! Only if there were atoms with constraining fields
+ if (max_constr_angle_change_atom >= 0) then
+ write(6, fmt=F83) max_constr_angle_change_atom
+ write(6, fmt=F84) 180.0/PI*max_constr_angle_change
+ end if
end if
write(6, '(79(1h+))')
end if
--
GitLab