Commit 6cdae020 authored by Gregor Michalicek's avatar Gregor Michalicek

Adjust output of symmetry to specification method in inp.xml file

parent 82d0cf17
......@@ -661,6 +661,7 @@
!symmetry information
TYPE t_sym
INTEGER :: symSpecType
!Symophic group
LOGICAL ::symor
INTEGER ::nsymt
......
......@@ -374,6 +374,12 @@
kpts%specificationType = 2
END IF
IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
sym%symSpecType = 1
ELSE
sym%symSpecType = 2
END IF
! set vacuum%nvac
vacuum%nvac = 2
IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
......@@ -426,6 +432,7 @@
kpts%nmop(:) = div(:)
kpts%l_gamma = l_gamma
kpts%specificationType = 3
sym%symSpecType = 3
IF (.NOT.oneD%odd%d1) THEN
IF (jij%l_J) THEN
n1=sym%nop
......
......@@ -829,6 +829,7 @@ SUBROUTINE r_inpXML(&
numberNodes = xmlGetNumberOfNodes('/fleurInput/cell/symmetry')
IF (numberNodes.EQ.1) THEN
sym%symSpecType = 2
symmetryDef = 1
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spgrp')))
READ(valueString,*) sym%namgrp
......@@ -898,6 +899,7 @@ SUBROUTINE r_inpXML(&
IF (numberNodes.EQ.1) THEN
symmetryDef = 2
sym%symSpecType = 1
sym%nop = 48
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@filename')))
......@@ -940,6 +942,7 @@ SUBROUTINE r_inpXML(&
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
sym%symSpecType = 3
symmetryDef = 3
numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/symOp')
......
......@@ -277,7 +277,7 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,'(a)') ' </calculationSetup>'
WRITE (fileNum,'(a)') ' <cell>'
IF(l_explicit) THEN
IF(sym%symSpecType.EQ.3) THEN
WRITE(fileNum,'(a)') ' <symmetryOperations>'
DO i = 1, sym%nop
WRITE(fileNum,'(a)') ' <symOp>'
......@@ -290,10 +290,10 @@ SUBROUTINE w_inpXML(&
WRITE(fileNum,'(a)') ' </symOp>'
END DO
WRITE(fileNum,'(a)') ' </symmetryOperations>'
ELSE IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
ELSE IF(sym%symSpecType.EQ.1) THEN
228 FORMAT(' <symmetryFile filename="',a,'"/>')
WRITE(fileNum,228) TRIM(ADJUSTL(symFilename))
ELSE
ELSE !(sym%symSpecType.EQ.2)
! <symmetry spgrp="any" invs="T" zrfs="F"/>
230 FORMAT(' <symmetry spgrp="',a,'" invs="',l1,'" zrfs="',l1,'"/>')
WRITE (fileNum,230) TRIM(ADJUSTL(sym%namgrp)),sym%invs,sym%zrfs
......
......@@ -362,6 +362,7 @@
a2(:) = a2(:) / scale
a3(:) = a3(:) / scale
kpts%specificationType = 3
sym%symSpecType = 3
CALL w_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,kpts%nmop,kpts%l_gamma,&
......
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