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Commit 038800fb authored by Gregor Michalicek's avatar Gregor Michalicek
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Some minor bug fixes to the EELS code 

The bugs were introduced by changes in the code during the integration process.
parent 655a38a5
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Showing with 24 additions and 19 deletions
eels/corespec_eval.f90
View file @ 038800fb
......@@ -578,24 +578,24 @@ MODULE m_corespec_eval
do id1 = 1,2 ;
do id2 = 1,2
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(ip1,ip2) = prd(ip1,ip2)+ &
csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(0,0) = prd(0,0)+ &
csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeA(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(0,1) = prd(0,1)+ &
csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeB(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(0,2) = prd(0,2)+ &
csv%rmeA(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeC(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(1,0) = prd(1,0)+ &
csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeA(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(1,1) = prd(1,1)+ &
csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeB(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(1,2) = prd(1,2)+ &
csv%rmeB(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeC(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(2,0) = prd(2,0)+ &
csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeA(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(2,1) = prd(2,1)+ &
csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeB(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
prd(2,2) = prd(2,2)+ &
csv%rmeC(id1,l1,la1,iljc,ic,iqv,ie)*csv%rmeC(id2,l2,la2,iljc,ic,iqv,ie)*csv%dose(id1,id2,lm1,lm2,ie)
enddo
enddo
......
eels/corespec_io.f90
View file @ 038800fb
......@@ -61,7 +61,12 @@ MODULE m_corespec_io
write(*,'(/,a)') trim(smeno)//ssep
IF(ANY(atoms%nlo(:).NE.0)) CALL juDFT_error("EELS + LOs not available at the moment!" ,calledby ="corespec_io")
IF(ANY(atoms%nlo(:).NE.0)) THEN
WRITE(*,*) 'PLEASE NOTE:'
WRITE(*,*) 'EELS + LOs is only for experienced users.'
WRITE(*,*) 'I hope you know what you are doing.'
! CALL juDFT_error("EELS + LOs not available at the moment!" ,calledby ="corespec_io")
END IF
! sanity check of the input parameters; if they are not correct, program stops
! unit conversion if necessary
......
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