From 397eb52743b644d29f7dd55d3dbb4415f04a676e Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Tue, 16 Nov 2021 16:08:19 +0100
Subject: [PATCH] Information on the convergence of the constraint fields.
Store the constraint fields from last iteration, write them to the
result file, and from that calculate the change of the fields.
Writes the maximum change and corresponding atom to output in each
iteration.
---
.../KKRnano/source/ProcessKKRresults_mod.F90 | 36 +++++++++++++++----
source/KKRnano/source/bfield/bfield.f90 | 1 +
source/KKRnano/source/bfield/torque.f90 | 3 ++
3 files changed, 33 insertions(+), 7 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 9e8f90f2b..e003281c0 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -1131,10 +1131,10 @@ module ProcessKKRresults_mod
reclen = max(reclen, 4*8 + 1*1 + 3*8)
end if
if (noncobfield) then
- ! The constraint bfields, torques, and moments before fixing directions
- ! (each double(3))
+ ! The constraint bfields (from this and from last iteration), torques,
+ ! and moments before fixing directions (each double(3))
recnum = recnum + 1
- reclen = max(reclen, (3+3+3)*8)
+ reclen = max(reclen, (3+3+3+3)*8)
end if
end subroutine
@@ -1206,8 +1206,11 @@ module ProcessKKRresults_mod
irec = irec + 1
endif
if (params%noncobfield) then
- write(unit=r1fu, rec=irec) calc%bfields(ila)%bfield_constr, &
- calc%bfields(ila)%mag_torque, calc%bfields(ila)%mag_mom
+ write(unit=r1fu, rec=irec) &
+ calc%bfields(ila)%bfield_constr, &
+ calc%bfields(ila)%last_bfield_constr, &
+ calc%bfields(ila)%mag_torque, &
+ calc%bfields(ila)%mag_mom
irec = irec + 1
end if
end do
@@ -1658,13 +1661,15 @@ module ProcessKKRresults_mod
double precision delta_angle !NOCO
integer :: max_delta_atom !NOCO
double precision, dimension(3) :: dir ! NOCO, direction of local frame of reference
- double precision, dimension(3) :: constr_field
+ double precision, dimension(3) :: constr_field, last_constr_field
double precision, dimension(3) :: torque ! torque of the current atom
double precision, dimension(3) :: newmoment ! magnetic moment before angle constraint
double precision :: max_torque_sqrd ! squared magnitude of largest torque so far
integer :: max_torque_atom ! atom with largest torque so far
double precision :: constr_angle_change, max_constr_angle_change
integer :: max_constr_angle_change_atom
+ double precision :: constr_field_change, max_constr_field_change
+ integer :: max_constr_field_change_atom
integer :: reclen, recnum, irec, ie, lrecres2
integer :: lcoremax, i1, ispin, lpot
character(len=*), parameter :: &
@@ -1680,6 +1685,8 @@ module ProcessKKRresults_mod
F82="(' Largest torque magnitude [Ry] = ',E12.6)", &
F83="(' Largest change of angle for constraint moment at atom = ', i5)", &
F84="(' Largest change of angle for constraint moment (deg) = ', f10.6)", &
+ F85="(' Largest change in constraint field at atom = ', i5)", &
+ F80="(' Largest change in constraint field (Ry) = ', e10.4)", &
F94="(4X,'nuclear charge ',F10.6,9X,'core charge = ',F10.6)"
integer :: npotd
@@ -1694,6 +1701,8 @@ module ProcessKKRresults_mod
max_torque_atom = 0
max_constr_angle_change = 0.
max_constr_angle_change_atom = -1 ! Initially a flag that means "feature not used (yet)"
+ max_constr_field_change = 0.
+ max_constr_field_change_atom = 0
! Calculate size of data written per atom
call calculateResults1FileShapes(reclen, recnum, compute_total_energy, &
@@ -1776,7 +1785,7 @@ module ProcessKKRresults_mod
irec = irec + 1
if (noncobfield) then
- read(71, rec=irec) constr_field, torque, newmoment
+ read(71, rec=irec) constr_field, last_constr_field, torque, newmoment
irec = irec + 1
end if
@@ -1831,6 +1840,17 @@ module ProcessKKRresults_mod
max_constr_angle_change = constr_angle_change
max_constr_angle_change_atom = i1
end if
+
+ ! Look for largest change in constraining field
+ ! Reuse variable for difference
+ last_constr_field = last_constr_field - constr_field
+ ! Calculate the absolute value of the change (squared)
+ constr_field_change = dot_product(last_constr_field, last_constr_field)
+ if (constr_field_change > max_constr_field_change) then
+ ! Update
+ max_constr_field_change = constr_field_change
+ max_constr_field_change_atom = i1
+ end if
end if
end if
@@ -1882,6 +1902,8 @@ module ProcessKKRresults_mod
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
+ write(6, fmt=F85) max_constr_field_change_atom
+ write(6, fmt=F80) sqrt(max_constr_field_change)
end if
end if
write(6, '(79(1h+))')
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index 6b804b5a8..c157fdfc2 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -32,6 +32,7 @@ module mod_bfield
! Noncollinear magnetic fields
double precision, dimension(3) :: bfield_ext !! external magnetic field in cartesian coordinates
double precision, dimension(3) :: bfield_constr !! constraining field in cartesian coordinates
+ double precision, dimension(3) :: last_bfield_constr !! constraining field of last iteration
! Torque and other information used to update the constraints fields
double precision, dimension(3) :: mag_torque !! Magnetic torque
diff --git a/source/KKRnano/source/bfield/torque.f90 b/source/KKRnano/source/bfield/torque.f90
index a061c7ca9..51d3638f9 100644
--- a/source/KKRnano/source/bfield/torque.f90
+++ b/source/KKRnano/source/bfield/torque.f90
@@ -183,6 +183,9 @@ contains
mag_mom_dir = bfield%mag_mom(:) / mag_mom_len
mag_mom_sign = sign(1., dot_product(mag_mom_dir, dir))
+ ! Save previous iterations field
+ bfield%last_bfield_constr = bfield%bfield_constr
+
if (constr_mode == 3) then
bfield%bfield_constr(:) = bfield%bfield_constr(:) - &
( mag_mom_sign * (bfield%mag_torque(:) / mag_mom_len) * &
--
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