Commit 038800fb authored by Gregor Michalicek's avatar Gregor Michalicek

Some minor bug fixes to the EELS code

The bugs were introduced by changes in the code during the integration process.
parent 655a38a5
...@@ -578,24 +578,24 @@ MODULE m_corespec_eval ...@@ -578,24 +578,24 @@ MODULE m_corespec_eval
do id1 = 1,2 ; do id1 = 1,2 ;
do id2 = 1,2 do id2 = 1,2
prd(ip1,ip2) = prd(ip1,ip2)+ & prd(0,0) = prd(0,0)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(0,1) = prd(0,1)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(0,2) = prd(0,2)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(1,0) = prd(1,0)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(1,1) = prd(1,1)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(1,2) = prd(1,2)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(2,0) = prd(2,0)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(2,1) = prd(2,1)+ &
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) 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(ip1,ip2) = prd(ip1,ip2)+ & prd(2,2) = prd(2,2)+ &
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) 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
enddo enddo
......
...@@ -61,7 +61,12 @@ MODULE m_corespec_io ...@@ -61,7 +61,12 @@ MODULE m_corespec_io
write(*,'(/,a)') trim(smeno)//ssep 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 ! sanity check of the input parameters; if they are not correct, program stops
! unit conversion if necessary ! unit conversion if necessary
......
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