From ca8f84fc17e046fbf14abbf57e21f412a148d535 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Mon, 25 Oct 2021 19:17:07 +0200
Subject: [PATCH] Refactoring outputs: Call wrmoms also for collinear
calculations.
---
.../KKRnano/source/ProcessKKRresults_mod.F90 | 40 +++++++++----------
1 file changed, 20 insertions(+), 20 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 722a315c1..2f21dbe19 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -1068,12 +1068,13 @@ module ProcessKKRresults_mod
recnum = 0
reclen = 0
if (kte >= 0) then
- ! Original output, two records
+ ! Original output, three records
! First one contains atomdata%core%QC_corecharge (double), densities%CATOM (dobule(2)),
! and atomdata%core%ECORE (double(20,2))
! Second one contains densities%CHARGE (double(lmaxd+2,2)
- recnum = recnum + 2
- reclen = max(reclen, (1+2+2*20)*8, 2*(lmaxd+2)*8)
+ ! Third one densities%muorb (double(lmaxd+3,3))
+ recnum = recnum + 3
+ reclen = max(reclen, (1+2+2*20)*8, 2*(lmaxd+2)*8, 3*(lmaxd+3)*8)
if (npol == 0) then
! Add the size needed for the density of states
recnum = recnum + iemxd
@@ -1081,9 +1082,9 @@ module ProcessKKRresults_mod
end if
end if
if (korbit > 0) then
- ! Add noco contributions (densities%muorb and some calc%noco_data%...)
- recnum = recnum + 2
- reclen = max(reclen, 3*(lmaxd+3)*8, 4*8 + 1*1 + 3*8)
+ ! Add noco contributions (some calc%noco_data%...)
+ recnum = recnum + 1
+ reclen = max(reclen, 4*8 + 1*1 + 3*8)
end if
end subroutine
@@ -1131,7 +1132,8 @@ module ProcessKKRresults_mod
if (params%kte >= 0) then
write(unit=r1fu, rec=irec+0) atomdata%core%QC_corecharge, densities%CATOM, atomdata%core%ECORE
write(unit=r1fu, rec=irec+1) densities%CHARGE
- irec = irec + 2
+ write(unit=r1fu, rec=irec+2) densities%MUORB
+ irec = irec + 3
if (emesh%npol == 0) then
! write density of states (den) only when certain options set
@@ -1142,8 +1144,7 @@ module ProcessKKRresults_mod
end if
end if
if (dims%korbit > 0) then
- write(unit=r1fu, rec=irec+0) densities%MUORB
- write(unit=r1fu, rec=irec+1) &
+ write(unit=r1fu, rec=irec) &
calc%noco_data%phi_noco(atom_id), &
calc%noco_data%theta_noco(atom_id), &
calc%noco_data%phi_noco_old(atom_id), &
@@ -1152,7 +1153,7 @@ module ProcessKKRresults_mod
calc%noco_data%moment_x(atom_id), &
calc%noco_data%moment_y(atom_id), &
calc%noco_data%moment_z(atom_id)
- irec = irec + 2
+ irec = irec + 1
endif
end do
@@ -1649,7 +1650,8 @@ module ProcessKKRresults_mod
if (compute_total_energy >= 0) then
read(71, rec=irec) qc, catom, ecore
read(71, rec=irec+1) charge
- irec = irec + 2
+ read(71, rec=irec+2) muorb
+ irec = irec + 3
if (npol == 0) then
do ie = 1, iemxd
@@ -1673,16 +1675,14 @@ module ProcessKKRresults_mod
end if
+ if (compute_total_energy >= 0) then
+ call wrmoms(nspin, charge, muorb, i1, lmax, lmax+1, i1 == 1, i1 == natoms)! first=(i1 == 1), last=(i1 == natoms))
+ end if
+
if (korbit > 0) then
- read(71, rec=irec) muorb
- read(71, rec=irec+1) phi_noco, theta_noco, phi_noco_old, theta_noco_old, &
- angle_fix_mode, moment_x, moment_y, moment_z
- irec = irec + 2
-
- ! needs charge, so only valid for compute_total_energy >= 0 and noco
- if (compute_total_energy >= 0) then
- call wrmoms(nspin, charge, muorb, i1, lmax, lmax+1, i1 == 1, i1 == natoms)! first=(i1 == 1), last=(i1 == natoms))
- end if
+ read(71, rec=irec) phi_noco, theta_noco, phi_noco_old, theta_noco_old, &
+ angle_fix_mode, moment_x, moment_y, moment_z
+ irec = irec + 1
delta_angle = acos(sin(theta_noco)*sin(theta_noco_old)*cos(phi_noco-phi_noco_old)+ &
cos(theta_noco)*cos(theta_noco_old))
--
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