From e5c74e3f756e8f606cddcbb2656a7a74c565f148 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Mon, 25 Oct 2021 20:28:53 +0200
Subject: [PATCH] Refactoring output: Writing split to several loops to get
several blocks containing information on all atoms, as before.
---
.../KKRnano/source/ProcessKKRresults_mod.F90 | 118 +++++++++++-------
1 file changed, 71 insertions(+), 47 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 2f21dbe19..10188e0af 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -1631,12 +1631,6 @@ module ProcessKKRresults_mod
! e.g. the line with format F92. Check and move that up
open(71, access='direct', recl=reclen, file='bin.results1', form='unformatted', action='read', status='old')
-
- ! Write out updated non-collinear angles and magnetic moments
- if (korbit == 1) then
- open(13,file='nonco_angle_out.dat',form='formatted')
- open(14,file='nonco_moment_out.txt',form='formatted')
- end if
! moments output
sum_moment_x = 0.0d0
@@ -1644,45 +1638,61 @@ module ProcessKKRresults_mod
sum_moment_z = 0.0d0
totsmom = 0.d0
- do i1 = 1, natoms
- irec = 1 + (i1 - 1) * recnum
+ ! See the subroutine calculateResults1FileShapes for the standard on what
+ ! data is where in the file and how that depends on the parameters
+
+ ! First loop: Call wrmoms
+ if (compute_total_energy >= 0) then
+ do i1 = 1, natoms
+ irec = 1 + (i1 - 1) * recnum
- if (compute_total_energy >= 0) then
read(71, rec=irec) qc, catom, ecore
read(71, rec=irec+1) charge
read(71, rec=irec+2) muorb
+
+ call wrmoms(nspin, charge, muorb, i1, lmax, lmax+1, i1 == 1, i1 == natoms)! first=(i1 == 1), last=(i1 == natoms))
+ end do
+ end if
+
+ ! Second loop: wrldos
+ if (compute_total_energy >= 0 .and. npol == 0) then
+ do i1 = 1, natoms
+ irec = 1 + (i1 - 1) * recnum
+
+ ! Skip some entries
irec = irec + 3
- if (npol == 0) then
- do ie = 1, iemxd
- read(71, rec=irec) den(:,ie,:)
- irec = irec + 1
- end do
+ ! Read den
+ do ie = 1, iemxd
+ read(71, rec=irec) den(:,ie,:)
+ irec = irec + 1
+ end do
- ! call wrldos(den, ez, wez, lmax+1, iemxd, npotd, ititle, efermi, e1, e2, alat, tk, nspin, natoms, ielast, i1, dostot)
- call wrldos(den, ez, lmax+1, iemxd, ititle, efermi, e1, e2, alat, tk, nspin, natoms, ielast, i1, dostot)
- endif
+! call wrldos(den, ez, wez, lmax+1, iemxd, npotd, ititle, efermi, e1, e2, alat, tk, nspin, natoms, ielast, i1, dostot)
+ call wrldos(den, ez, lmax+1, iemxd, ititle, efermi, e1, e2, alat, tk, nspin, natoms, ielast, i1, dostot)
+ end do
+ end if
- do ispin = 1, nspin
- if (ispin /= 1) then
- write(6, fmt=F91) catom(ispin) ! spin moments
- else
- write(6, fmt=F90) i1, catom(ispin) ! atom charge
- endif
- enddo ! ispin
- write(6, fmt=F94) zat(i1), qc ! nuclear charge, total charge
- if (nspin == 2) totsmom = totsmom + catom(nspin)
+ ! Third loop: Nonco stuff
+ if (korbit > 0) then
+ open(13,file='nonco_angle_out.dat',form='formatted')
+ open(14,file='nonco_moment_out.txt',form='formatted')
- end if
+ do i1 = 1, natoms
+ irec = 1 + (i1 - 1) * recnum
- 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 (compute_total_energy >= 0) then
+ ! Skip some elements
+ irec = irec + 3
+
+ if (npol == 0) then
+ ! Skip den
+ irec = irec + iemxd
+ end if
+ end if
- if (korbit > 0) then
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))
@@ -1691,7 +1701,7 @@ module ProcessKKRresults_mod
max_delta_angle = abs(delta_angle)
max_delta_theta = abs(theta_noco_old-theta_noco)
max_delta_phi = abs(phi_noco_old-phi_noco)
- endif
+ end if
! Save angles to nonco_angle_out
write(13,*) theta_noco/(2.0D0*PI)*360.0D0, &
@@ -1709,26 +1719,40 @@ module ProcessKKRresults_mod
sum_moment_x = sum_moment_x + moment_x
sum_moment_y = sum_moment_y + moment_y
sum_moment_z = sum_moment_z + moment_z
- end if
+ end do
- end do
-
- if (korbit == 1) then
- write(14,"(3f12.5)") sum_moment_x, sum_moment_y, sum_moment_z
close(13)
close(14)
end if
- write(6, '(79(1h+))')
- write(6, fmt=F92) itscf,chrgnt ! charge neutrality
- if (nspin == 2) write(6, fmt=F93) totsmom ! total mag. moment
- if (korbit == 1) then
- write(6, fmt=F86) max_delta_atom ! atom with largest spin moment direction change, NOCO
- write(6, fmt=F87) 180.0/PI*max_delta_angle ! largest spin moment direction change, NOCO
- 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
+ if (compute_total_energy >= 0) then
+ do i1 = 1, natoms
+ irec = 1 + (i1 - 1) * recnum
+
+ read(71, rec=irec) qc, catom, ecore
+
+ do ispin = 1, nspin
+ if (ispin /= 1) then
+ write(6, fmt=F91) catom(ispin) ! spin moments
+ else
+ write(6, fmt=F90) i1, catom(ispin) ! atom charge
+ endif
+ enddo ! ispin
+ write(6, fmt=F94) zat(i1), qc ! nuclear charge, total charge
+ if (nspin == 2) totsmom = totsmom + catom(nspin)
+ end do
+
+ write(6, '(79(1h+))')
+ write(6, fmt=F92) itscf,chrgnt ! charge neutrality
+ if (nspin == 2) write(6, fmt=F93) totsmom ! total mag. moment
+ if (korbit == 1) then
+ write(6, fmt=F86) max_delta_atom ! atom with largest spin moment direction change, NOCO
+ write(6, fmt=F87) 180.0/PI*max_delta_angle ! largest spin moment direction change, NOCO
+ 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
+ write(6, '(79(1h+))')
end if
- write(6, '(79(1h+))')
close(71)
--
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