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Commit e5c74e3f authored by Nicolas Essing's avatar Nicolas Essing
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Refactoring output: Writing split to several loops to get several 

blocks containing information on all atoms, as before.
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source/KKRnano/source/ProcessKKRresults_mod.F90
+ 71
− 47
View file @ e5c74e3f
......@@ -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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