From 21372d11356c9be858bca9e22ce8b29e62d85e01 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Thu, 21 Oct 2021 15:05:01 +0200
Subject: [PATCH] Renamed angle_fixed to angle_fix_mode
This is more instructive as the interger is not a simple
switch anymore.
---
source/KKRnano/source/CalculationData_mod.F90 | 2 +-
.../source/NonCollinearMagnetism_mod.F90 | 12 ++---
.../KKRnano/source/ProcessKKRresults_mod.F90 | 46 +++++++++----------
.../NonCollinearMagnetismData_mod.F90 | 17 +++----
source/KKRnano/source/wrappers_mod.F90 | 6 +--
5 files changed, 42 insertions(+), 41 deletions(-)
diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index abd9c75a9..51b0fe716 100644
--- a/source/KKRnano/source/CalculationData_mod.F90
+++ b/source/KKRnano/source/CalculationData_mod.F90
@@ -364,7 +364,7 @@ module CalculationData_mod
! in case of a NOCO calculation - read file 'nonco_angle.dat'
if (dims%korbit == 1) then
if(dims%nspind .NE. 2) die_here('NSPIND=2 in global.conf is mandatory for SOC calculations')
- call loadascii(self%noco_data%theta_noco, self%noco_data%phi_noco, self%noco_data%angle_fixed, dims%naez)
+ call loadascii(self%noco_data%theta_noco, self%noco_data%phi_noco, self%noco_data%angle_fix_mode, dims%naez)
!call store(noco, 'bin.noco.0')
else
if(dims%korbit .NE. 0) die_here('When not using NOCO: KORBIT in global.conf should be zero')
diff --git a/source/KKRnano/source/NonCollinearMagnetism_mod.F90 b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
index b227d1344..cf586ae2e 100644
--- a/source/KKRnano/source/NonCollinearMagnetism_mod.F90
+++ b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
@@ -333,7 +333,7 @@ SUBROUTINE rhovalnew(ldorhoef,ielast,nsra,nspin,lmax,ez,wez,zat, &
socscale,cleb,icleb,iend,ifunm,lmsp,ncheb, &
npan_tot,npan_log,npan_eq,rmesh,irws, &
rpan_intervall,ipan_intervall, &
- rnew,vinsnew,thetasnew,theta,phi,angle_fixed, &
+ rnew,vinsnew,thetasnew,theta,phi,angle_fix_mode, &
moment_x,moment_y,moment_z, &
ipot, &
den_out,espv,rho2ns,r2nef,gmatn, muorb, &
@@ -373,7 +373,7 @@ DOUBLE PRECISION, INTENT(IN) :: vinsnew(:,:,:)
DOUBLE PRECISION, INTENT(IN) :: thetasnew(:,:)
DOUBLE PRECISION, INTENT(INOUT) :: theta
DOUBLE PRECISION, INTENT(INOUT) :: phi
-INTEGER (kind=1), INTENT(IN) :: angle_fixed
+INTEGER (kind=1), INTENT(IN) :: angle_fix_mode
DOUBLE PRECISION, INTENT(OUT) :: moment_x
DOUBLE PRECISION, INTENT(OUT) :: moment_y
DOUBLE PRECISION, INTENT(OUT) :: moment_z
@@ -826,7 +826,7 @@ END DO
if (ltorque) then
call calc_torque(bfield, vins, rho2nsc, theta, phi, lmax, rpan_intervall, ipan_intervall, &
npan_tot, ncheb, imt1, iend, icleb, cleb, ifunm, thetasnew, &
- lbfield_constr, lbfield_mt, itscf0, itscf1, iteration_number, angle_fixed)
+ lbfield_constr, lbfield_mt, itscf0, itscf1, iteration_number, angle_fix_mode)
end if
allocate(rhotemp(irmdnew,lmpotd))
@@ -866,7 +866,7 @@ deallocate(rhotemp)
deallocate(rhonewtemp)
! calculate new THETA and PHI for non-colinear
!IF (.NOT.test('FIXMOM ')) THEN
-if (angle_fixed == 0) then ! angle not fixed
+if (angle_fix_mode == 0) then ! angle not fixed
rho2ns_temp(1,1)=rho2int(1)
rho2ns_temp(2,2)=rho2int(2)
rho2ns_temp(1,2)=rho2int(3)
@@ -917,7 +917,7 @@ if (angle_fixed == 0) then ! angle not fixed
! WRITE(12,*) thetanew,phinew
! Use old angles for rotation
-!if (angle_fixed == 1) then
+!if (angle_fix_mode == 1) then
! thetanew = theta
! phinew = phi
!endif
@@ -973,7 +973,7 @@ DO lm1=0,lmaxd1
END DO
! UPDATE ANGLES
-if (angle_fixed == 0) then
+if (angle_fix_mode == 0) then
phi = phinew
theta = thetanew
endif
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 7f82afb63..ac3e854de 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -520,7 +520,7 @@ module ProcessKKRresults_mod
calc%gaunts, emesh, ldau_data, params%Volterra, &
dims%korbit, calc%noco_data%theta_noco(atom_id), calc%noco_data%phi_noco(atom_id), &
calc%noco_data%theta_noco_old(atom_id), calc%noco_data%phi_noco_old(atom_id), &
- calc%noco_data%angle_fixed(atom_id), calc%noco_data%moment_x(atom_id), &
+ calc%noco_data%angle_fix_mode(atom_id), calc%noco_data%moment_x(atom_id), &
calc%noco_data%moment_y(atom_id), calc%noco_data%moment_z(atom_id), &
densities%muorb, densities%iemxd, params, calc%bfields(ila), &
get_muffin_tin_index(atomdata%chebmesh_ptr), iter)
@@ -603,7 +603,7 @@ module ProcessKKRresults_mod
atomdata%core%QC_corecharge, densities%MUORB, &
calc%noco_data%phi_noco(atom_id), calc%noco_data%theta_noco(atom_id), &
calc%noco_data%phi_noco_old(atom_id), calc%noco_data%theta_noco_old(atom_id), &
- calc%noco_data%angle_fixed(atom_id), &
+ calc%noco_data%angle_fix_mode(atom_id), &
calc%noco_data%moment_x(atom_id),calc%noco_data%moment_y(atom_id), &
calc%noco_data%moment_z(atom_id))
enddo
@@ -1070,8 +1070,8 @@ module ProcessKKRresults_mod
integer :: lrecres1
!lrecres1 = 8*43 + 16*(lmaxd+2)
- !lrecres1 = 8*43 + 16*(lmaxd+2) + 8*(lmaxd+3)*3 + 8*2 + 1*1 ! NOCO with nonco angles and angle_fixed
- lrecres1 = 8*43 + 16*(lmaxd+2) + 8*(lmaxd+3)*3 + 8*4 + 1*1 + 8*3 ! NOCO with old and new nonco angles, angle_fixed and moments
+ !lrecres1 = 8*43 + 16*(lmaxd+2) + 8*(lmaxd+3)*3 + 8*2 + 1*1 ! NOCO with nonco angles and angle_fix_mode
+ lrecres1 = 8*43 + 16*(lmaxd+2) + 8*(lmaxd+3)*3 + 8*4 + 1*1 + 8*3 ! NOCO with old and new nonco angles, angle_fix_mode and moments
if (npol == 0) lrecres1 = lrecres1 + 32*(lmaxd+2)*iemxd
fu = 71
@@ -1082,7 +1082,7 @@ module ProcessKKRresults_mod
!> Write some stuff to the 'results1' file
subroutine writeResults1File(fu, catom, charge, den, ecore, i1, npol, qc, &
muorb, phi_soc, theta_soc, phi_soc_old, &
- theta_soc_old, angle_fixed, &
+ theta_soc_old, angle_fix_mode, &
moment_x, moment_y, moment_z)
integer, intent(in) :: fu !< file unit
@@ -1091,21 +1091,21 @@ module ProcessKKRresults_mod
double precision, intent(in) :: ecore(20,2)
integer, intent(in) :: i1, npol
double precision, intent(in) :: qc
- double precision, intent(in) :: muorb(:,:) ! NOCO
- double precision, intent(in) :: phi_soc ! NOCO
- double precision, intent(in) :: theta_soc ! NOCO
- double precision, intent(in) :: phi_soc_old ! NOCO
- double precision, intent(in) :: theta_soc_old ! NOCO
- integer (kind=1), intent(in) :: angle_fixed ! NOCO
- double precision, intent(in) :: moment_x ! NOCO
- double precision, intent(in) :: moment_y ! NOCO
- double precision, intent(in) :: moment_z ! NOCO
+ double precision, intent(in) :: muorb(:,:) ! NOCO
+ double precision, intent(in) :: phi_soc ! NOCO
+ double precision, intent(in) :: theta_soc ! NOCO
+ double precision, intent(in) :: phi_soc_old ! NOCO
+ double precision, intent(in) :: theta_soc_old ! NOCO
+ integer (kind=1), intent(in) :: angle_fix_mode ! NOCO
+ double precision, intent(in) :: moment_x ! NOCO
+ double precision, intent(in) :: moment_y ! NOCO
+ double precision, intent(in) :: moment_z ! NOCO
if (npol == 0) then
- write(unit=fu, rec=i1) qc,catom,charge,ecore,muorb,phi_soc,theta_soc,phi_soc_old,theta_soc_old,angle_fixed, &
+ write(unit=fu, rec=i1) qc,catom,charge,ecore,muorb,phi_soc,theta_soc,phi_soc_old,theta_soc_old,angle_fix_mode, &
moment_x,moment_y,moment_z,den ! write density of states (den) only when certain options set
else
- write(unit=fu, rec=i1) qc,catom,charge,ecore,muorb,phi_soc,theta_soc,phi_soc_old,theta_soc_old,angle_fixed, &
+ write(unit=fu, rec=i1) qc,catom,charge,ecore,muorb,phi_soc,theta_soc,phi_soc_old,theta_soc_old,angle_fix_mode, &
moment_x,moment_y,moment_z
endif
endsubroutine ! write
@@ -1536,7 +1536,7 @@ module ProcessKKRresults_mod
double precision theta_noco !NOCO
double precision phi_noco_old !NOCO
double precision theta_noco_old !NOCO
- integer (kind=1) angle_fixed !NOCO
+ integer (kind=1) angle_fix_mode !NOCO
double precision moment_x !NOCO
double precision moment_y !NOCO
double precision moment_z !NOCO
@@ -1571,8 +1571,8 @@ module ProcessKKRresults_mod
max_delta_atom = 1 !NOCO
!lrecres1 = 8*43 + 16*(lmax+2) ! w/o NOCO
- !lrecres1 = 8*43 + 16*(lmax+2) + 8*(lmax+3)*3 + 8*2 + 1*1 ! NOCO with noco angles and angle_fixed option
- lrecres1 = 8*43 + 16*(lmax+2) + 8*(lmax+3)*3 + 8*4 + 1*1 + 8*3 ! NOCO with old and new noco angles, angle_fixed option and moments
+ !lrecres1 = 8*43 + 16*(lmax+2) + 8*(lmax+3)*3 + 8*2 + 1*1 ! NOCO with noco angles and angle_fix_mode
+ lrecres1 = 8*43 + 16*(lmax+2) + 8*(lmax+3)*3 + 8*4 + 1*1 + 8*3 ! NOCO with old and new noco angles, angle_fix_mode and moments
if (npol == 0) lrecres1 = lrecres1 + 32*(lmax+2)*iemxd ! dos calc.
@@ -1588,10 +1588,10 @@ module ProcessKKRresults_mod
sum_moment_z = 0.0d0
do i1 = 1, natoms
if (npol == 0) then
- read(71, rec=i1) qc,catom,charge,ecore,muorb,phi_noco,theta_noco,phi_noco_old,theta_noco_old,angle_fixed, &
+ read(71, rec=i1) qc,catom,charge,ecore,muorb,phi_noco,theta_noco,phi_noco_old,theta_noco_old,angle_fix_mode, &
moment_x,moment_y,moment_z,den
else
- read(71, rec=i1) qc,catom,charge,ecore,muorb,phi_noco,theta_noco,phi_noco_old,theta_noco_old,angle_fixed, &
+ read(71, rec=i1) qc,catom,charge,ecore,muorb,phi_noco,theta_noco,phi_noco_old,theta_noco_old,angle_fix_mode, &
moment_x,moment_y,moment_z
endif
@@ -1616,7 +1616,7 @@ module ProcessKKRresults_mod
! save to 'nonco_angle_out.dat' in converted units (degrees)
write(13,*) theta_noco/(2.0D0*PI)*360.0D0, &
phi_noco/(2.0D0*PI)*360.0D0, &
- angle_fixed
+ angle_fix_mode
! save extended information to 'nonco_moment_out.txt', e.g. for
! visualization
@@ -1626,7 +1626,7 @@ module ProcessKKRresults_mod
sqrt(moment_x**2+moment_y**2+moment_z**2), &
theta_noco/(2.0D0*PI)*360.0D0, &
phi_noco/(2.0D0*PI)*360.0D0, &
- angle_fixed
+ angle_fix_mode
sum_moment_x = sum_moment_x + moment_x
sum_moment_y = sum_moment_y + moment_y
sum_moment_z = sum_moment_z + moment_z
diff --git a/source/KKRnano/source/datastructures/NonCollinearMagnetismData_mod.F90 b/source/KKRnano/source/datastructures/NonCollinearMagnetismData_mod.F90
index b645ba41a..102594c4f 100644
--- a/source/KKRnano/source/datastructures/NonCollinearMagnetismData_mod.F90
+++ b/source/KKRnano/source/datastructures/NonCollinearMagnetismData_mod.F90
@@ -20,7 +20,8 @@ module NonCollinearMagnetismData_mod
double precision, allocatable :: phi_noco(:) !< non-collinear magnetism angle, WARNING: not synchronized between MPI threads
double precision, allocatable :: theta_noco_old(:) !< non-collinear magnetism angle from iteration before, WARNING: not synchronized between MPI threads
double precision, allocatable :: phi_noco_old(:) !< non-collinear magnetism angle from iteration before, WARNING: not synchronized between MPI threads
- integer (kind=1), allocatable :: angle_fixed(:) !< keep angles fixed (1) or not (0), WARNING: not synchronized between MPI threads
+ integer (kind=1), allocatable :: angle_fix_mode(:) !< keep angles fixed (1,2,3) or not (0), using constraint magnetic fields (2,3) with a
+ !< selfconsistency cycle (2) or to cancel the torque (3) WARNING: not synchronized between MPI threads
double precision, allocatable :: moment_x(:) !< non-collinear magnetism moment in x-direction, WARNING: not synchronized between MPI threads
double precision, allocatable :: moment_y(:) !< non-collinear magnetism moment in x-direction, WARNING: not synchronized between MPI threads
double precision, allocatable :: moment_z(:) !< non-collinear magnetism moment in x-direction, WARNING: not synchronized between MPI threads
@@ -63,7 +64,7 @@ module NonCollinearMagnetismData_mod
ALLOCATECHECK(self%phi_noco(naez))
ALLOCATECHECK(self%theta_noco_old(naez))
ALLOCATECHECK(self%phi_noco_old(naez))
- ALLOCATECHECK(self%angle_fixed(naez))
+ ALLOCATECHECK(self%angle_fix_mode(naez))
ALLOCATECHECK(self%moment_x(naez))
ALLOCATECHECK(self%moment_y(naez))
ALLOCATECHECK(self%moment_z(naez))
@@ -83,7 +84,7 @@ module NonCollinearMagnetismData_mod
DEALLOCATECHECK(self%phi_noco)
DEALLOCATECHECK(self%theta_noco_old)
DEALLOCATECHECK(self%phi_noco_old)
- DEALLOCATECHECK(self%angle_fixed)
+ DEALLOCATECHECK(self%angle_fix_mode)
DEALLOCATECHECK(self%moment_x)
DEALLOCATECHECK(self%moment_y)
DEALLOCATECHECK(self%moment_z)
@@ -103,7 +104,7 @@ module NonCollinearMagnetismData_mod
self%phi_noco, &
self%theta_noco_old, &
self%phi_noco_old, &
- self%angle_fixed, &
+ self%angle_fix_mode, &
self%moment_x, &
self%moment_y, &
self%moment_z
@@ -126,7 +127,7 @@ module NonCollinearMagnetismData_mod
self%phi_noco, &
self%theta_noco_old, &
self%phi_noco_old, &
- self%angle_fixed, &
+ self%angle_fix_mode, &
self%moment_x, &
self%moment_y, &
self%moment_z
@@ -136,11 +137,11 @@ module NonCollinearMagnetismData_mod
!-----------------------------------------------------------------------------
!> Reads nonco_angle.dat file.
- subroutine readNOCODataascii(theta, phi, angle_fixed, naez)
+ subroutine readNOCODataascii(theta, phi, angle_fix_mode, naez)
double precision, intent(out) :: theta (naez)
double precision, intent(out) :: phi (naez)
- integer (kind=1), intent(out) :: angle_fixed (naez) ! (1): keep angle fixed, (0): relax angle
+ integer (kind=1), intent(out) :: angle_fix_mode (naez) ! (1): keep angle fixed, (0): relax angle
integer, intent(in) :: naez
logical :: lread, lcheckangles
@@ -156,7 +157,7 @@ module NonCollinearMagnetismData_mod
if (lread) then
open(UNIT=10,FILE='nonco_angle.dat',FORM='FORMATTED')
do I1 = 1,naez
- read(10,*) theta(I1),phi(I1),angle_fixed(I1)
+ read(10,*) theta(I1),phi(I1),angle_fix_mode(I1)
! if((abs(theta(I1)).lt.(pi+eps) .and. abs(theta(I1)).gt.eps) .or. &
! (abs(phi(I1)).lt.(2*pi+eps) .and. abs(phi(I1)).gt.eps)) then
! LCHECKANGLES = .true.
diff --git a/source/KKRnano/source/wrappers_mod.F90 b/source/KKRnano/source/wrappers_mod.F90
index cd698824c..88f360b1b 100644
--- a/source/KKRnano/source/wrappers_mod.F90
+++ b/source/KKRnano/source/wrappers_mod.F90
@@ -28,7 +28,7 @@ module wrappers_mod
subroutine RHOVAL_wrapper(atomdata, ldorhoef, icst, nsra, rho2ns, r2nef, den, &
espv, gmatn, gaunts, emesh, ldau_data, method, &
korbit, theta_noco, phi_noco, theta_noco_old, &
- phi_noco_old, angle_fixed, &
+ phi_noco_old, angle_fix_mode, &
moment_x, moment_y, moment_z, &
muorb, iemxd, params, bfield, imt, iteration_number) ! NOCO/SOC
use BasisAtom_mod, only: BasisAtom
@@ -58,7 +58,7 @@ module wrappers_mod
integer, intent(in) :: korbit ! NOCO
double precision, intent(out) :: theta_noco ! NOCO
double precision, intent(out) :: phi_noco ! NOCO
- integer (kind=1), intent(in) :: angle_fixed ! NOCO
+ integer (kind=1), intent(in) :: angle_fix_mode ! NOCO
double precision, intent(out) :: theta_noco_old ! NOCO
double precision, intent(out) :: phi_noco_old ! NOCO
double precision, intent(out) :: moment_x ! NOCO
@@ -94,7 +94,7 @@ module wrappers_mod
chebmesh%npan_tot,params%npan_log,params%npan_eq,mesh%r,mesh%irws, &
chebmesh%rpan_intervall,chebmesh%ipan_intervall, &
chebmesh%rnew,atomdata%potential%vinscheb,chebmesh%thetasnew, &
- theta_noco,phi_noco,angle_fixed,moment_x,moment_y,moment_z,&
+ theta_noco,phi_noco,angle_fix_mode,moment_x,moment_y,moment_z,&
1, & ! ipot=1
den,espv,rho2ns,r2nef, gmatn(:,:,:,1), muorb, & ! just one spin component of gmatn needed
atomdata%potential%lpot,lmaxd,mesh%irmd,chebmesh%irmd_new,iemxd, params%soc,params%enable_quad_prec, &
--
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