From 1a11fdbc26bed0fc1d514e28088fa2f3aafefe4a Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Thu, 28 Oct 2021 15:14:49 +0200
Subject: [PATCH] Output on torque.
If calculated, the torques are now also stored in the binary results
file. Depending on the verbosity parameter, they are written to
an ASCII file and an overview is written to stdout.
---
.../KKRnano/source/ProcessKKRresults_mod.F90 | 42 ++++++++++++++-----
1 file changed, 32 insertions(+), 10 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index fad7dd109..bbcca6747 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -187,7 +187,7 @@ module ProcessKKRresults_mod
arrays%ZAT, emesh%EZ,&
! emesh%WEZ,&
params%LDAU, dims%iemxd, &
- dims%korbit, params%noncobfield)
+ dims%korbit, params%noncobfield, params%bfield_verbosity)
call outTime(mp%isMasterRank, 'results ........................', getTime(program_timer), iter)
@@ -1131,9 +1131,9 @@ module ProcessKKRresults_mod
reclen = max(reclen, 4*8 + 1*1 + 3*8)
end if
if (noncobfield) then
- ! The constraint bfields (double(3))
+ ! The constraint bfields (double(3)) and torques (double(3))
recnum = recnum + 1
- reclen = max(reclen, 3*8)
+ reclen = max(reclen, (3+3)*8)
end if
end subroutine
@@ -1205,7 +1205,8 @@ module ProcessKKRresults_mod
irec = irec + 1
endif
if (params%noncobfield) then
- write(unit=r1fu, rec=irec) calc%bfields(ila)%bfield_constr
+ write(unit=r1fu, rec=irec) calc%bfields(ila)%bfield_constr, &
+ calc%bfields(ila)%mag_torque
irec = irec + 1
end if
end do
@@ -1611,7 +1612,7 @@ module ProcessKKRresults_mod
subroutine results(lrecres2, ielast, itscf, lmax, natoms, npol, nspin, kpre, compute_total_energy, lpot, e1, e2, tk, efermi, alat, ititle, chrgnt, zat, ez, &
! wez, &
ldau, iemxd, &
- korbit, noncobfield)
+ korbit, noncobfield, bfield_verbosity)
use Constants_mod, only: pi
integer, intent(in) :: iemxd
integer, intent(in) :: ielast, itscf, lmax, natoms, npol, nspin
@@ -1625,6 +1626,7 @@ module ProcessKKRresults_mod
integer, intent(in) :: ititle(20,*)
integer, intent(in) :: korbit ! NOCO
logical, intent(in) :: noncobfield
+ integer, intent(in) :: bfield_verbosity
! logical, external :: TEST
#define TEST(STRING) .false.
@@ -1655,6 +1657,9 @@ module ProcessKKRresults_mod
double precision delta_angle !NOCO
integer :: max_delta_atom !NOCO
double precision, dimension(3) :: constr_field
+ double precision, dimension(3) :: torque ! torque of the current atom
+ double precision :: max_torque_sqrd ! squared magnitude of largest torque so far
+ integer :: max_torque_atom ! atom with largest torque so far
integer :: reclen, recnum, irec, ie, lrecres2
integer :: lcoremax, i1, ispin, lpot
character(len=*), parameter :: &
@@ -1666,6 +1671,8 @@ module ProcessKKRresults_mod
F87="(' Angle between old and new moment (deg) = ',f12.6)", &
F88="(' Change of angle theta (deg) = ',f12.6)", &
F89="(' Change of angle phi (deg) = ',f12.6)", &
+ F81="(' Largest torque for atom = ',i5.1)", &
+ F82="(' Largest torque magnitude [Ry] = ',E12.6)", &
F94="(4X,'nuclear charge ',F10.6,9X,'core charge = ',F10.6)"
integer :: npotd
@@ -1676,6 +1683,8 @@ module ProcessKKRresults_mod
max_delta_phi = 0.d0 !NOCO
max_delta_angle = 0.d0 !NOCO
max_delta_atom = 1 !NOCO
+ max_torque_sqrd = 0.
+ max_torque_atom = 0
! Calculate size of data written per atom
call calculateResults1FileShapes(reclen, recnum, compute_total_energy, &
@@ -1732,9 +1741,11 @@ module ProcessKKRresults_mod
if (korbit > 0) then
open(13,file='nonco_angle_out.dat',form='formatted')
open(14,file='nonco_moment_out.txt',form='formatted')
- if (noncobfield) then
+ if (noncobfield .and. bfield_verbosity >= 1) then
open(15, file='bconstr_out.dat', form='formatted')
- write(15, '(A)') '# bconstr_x [Ry], bconstr_x [Ry], bconstr_x [Ry]'
+ write(15, '(A)') '# bconstr_x [Ry], bconstr_y [Ry], bconstr_z [Ry]'
+ open(16, file='torque_out.dat', form='formatted')
+ write(16, '(A)') '# torque_x [Ry], torque_y [Ry], torque_z [Ry]'
end if
do i1 = 1, natoms
@@ -1755,7 +1766,7 @@ module ProcessKKRresults_mod
irec = irec + 1
if (noncobfield) then
- read(71, rec=irec) constr_field
+ read(71, rec=irec) constr_field, torque
irec = irec + 1
end if
@@ -1782,8 +1793,14 @@ module ProcessKKRresults_mod
phi_noco/(2.0D0*PI)*360.0D0, &
angle_fix_mode
- if (noncobfield) then
+ if (noncobfield .and. bfield_verbosity >= 1) then
write(15,*) constr_field(:)
+ write(16,*) torque(:)
+
+ if (dot_product(torque(:), torque(:)) > max_torque_sqrd) then
+ max_torque_sqrd = dot_product(torque(:), torque(:))
+ max_torque_atom = i1
+ end if
end if
sum_moment_x = sum_moment_x + moment_x
@@ -1793,8 +1810,9 @@ module ProcessKKRresults_mod
close(13)
close(14)
- if (noncobfield) then
+ if (noncobfield .and. bfield_verbosity >= 1) then
close(15)
+ close(16)
end if
end if
@@ -1824,6 +1842,10 @@ module ProcessKKRresults_mod
write(6, fmt=F88) 180.0/PI*max_delta_theta ! Corresponding theta angle change, NOCO
write(6, fmt=F89) 180.0/PI*max_delta_phi ! Corresponding phi angle change, NOCO
end if
+ if (noncobfield .and. bfield_verbosity >= 2) then
+ write(6, fmt=F81) max_torque_atom
+ write(6, fmt=F82) sqrt(max_torque_sqrd)
+ end if
write(6, '(79(1h+))')
end if
--
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