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some more tweaks to the comparevc routine
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aoterodelaroza committed Oct 27, 2024
1 parent 17ed07e commit 4ff53cb
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Showing 2 changed files with 7 additions and 10 deletions.
2 changes: 1 addition & 1 deletion VERSION
Original file line number Diff line number Diff line change
@@ -1 +1 @@
1.2.308
1.2.309
15 changes: 6 additions & 9 deletions src/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -2036,18 +2036,13 @@ module subroutine struct_comparevc(s,line)

! header and initalization
lp = 1
write (uout,'("* COMPARE: compare crystal structures allowing for deformed cells")')
write (uout,'("* COMPAREVC: compare crystal structures allowing for deformed cells")')

word = lgetword(line,lp)
if (equal(word,'vcpwdf')) then
call struct_comparevc_vcpwdf(s,line(lp:))
else
if (equal(word,'vcgpwdf')) then
line0 = line(lp:)
else
line0 = line
end if
call struct_comparevc_vcgpwdf(s,line0)
call struct_comparevc_vcgpwdf(s,line)
end if

end subroutine struct_comparevc
Expand Down Expand Up @@ -2295,6 +2290,8 @@ subroutine struct_comparevc_vcgpwdf(s,line)
imode = imode_sp
elseif (equal(word,'local')) then
imode = imode_local
elseif (equal(word,'global')) then
imode = imode_global
elseif (equal(word,'quick')) then
call set_quick_params()
elseif (equal(word,'safe')) then
Expand Down Expand Up @@ -2323,13 +2320,13 @@ subroutine struct_comparevc_vcgpwdf(s,line)
call ferror("struct_comparevc_vcgpwdf","invalid lambda in gaucomp",faterr,syntax=.true.)
return
end if
elseif (equal(word,'max_elong')) then
elseif (equal(word,'maxelong')) then
ok = isreal(max_elong,line,lp)
if (.not.ok) then
call ferror("struct_comparevc_vcgpwdf","invalid max_elong in gaucomp",faterr,syntax=.true.)
return
end if
elseif (equal(word,'max_ang')) then
elseif (equal(word,'maxang')) then
ok = isreal(max_ang,line,lp)
if (.not.ok) then
call ferror("struct_comparevc_vcgpwdf","invalid max_ang in gaucomp",faterr,syntax=.true.)
Expand Down

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