From a4f1aaf306a4a225548a843b7493d556e31dc052 Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Fri, 24 Jun 2016 15:00:10 +0200 Subject: [PATCH] Implemented vacuum energy parameters relative to vzInf ...with inp.xml iff no enpara file is provided. --- eigen/lodpot.f90 | 3 +++ init/inpeig.f90 | 2 +- io/r_inpXML.F90 | 2 +- 3 files changed, 5 insertions(+), 2 deletions(-) diff --git a/eigen/lodpot.f90 b/eigen/lodpot.f90 index 7caa860c..7af390d4 100644 --- a/eigen/lodpot.f90 +++ b/eigen/lodpot.f90 @@ -502,6 +502,9 @@ CONTAINS ENDIF ENDIF evac(ivac,jsp) = enpara%evac0(ivac,jsp) + vz0 + IF (input%l_inpXML) THEN + evac(ivac,jsp) = vz(vacuum%nmz,ivac,jsp) + enpara%evac0(ivac,jsp) + END IF attributes = '' WRITE(attributes(1),'(i0)') ivac WRITE(attributes(2),'(i0)') jsp diff --git a/init/inpeig.f90 b/init/inpeig.f90 index 3f6749d7..5d8d3e67 100644 --- a/init/inpeig.f90 +++ b/init/inpeig.f90 @@ -50,7 +50,7 @@ & atoms,input,jsp,enpara) ENDDO !dimension%jspd CLOSE (40) - ELSE + ELSE IF (.NOT.input%l_inpXML) THEN WRITE(6,*) "No enpara file found, using default values" enpara%el0(0,:,1)=-999999.0 DO n = 1, atoms%ntype diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90 index c04f1f73..2793b497 100644 --- a/io/r_inpXML.F90 +++ b/io/r_inpXML.F90 @@ -736,7 +736,7 @@ SUBROUTINE r_inpXML(& vacuum%dvac = cell%z1 a3(3) = dtild enpara%evac0 = eVac0Default_const - xPathB = TRIM(ADJUSTL(xPathA))//'vacuumEnergyParameters' + xPathB = TRIM(ADJUSTL(xPathA))//'/vacuumEnergyParameters' numberNodes = xmlGetNumberOfNodes(xPathB) IF(numberNodes.GE.1) THEN DO i = 1, numberNodes -- GitLab