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Checking map_integrals.irp.f

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This commit is contained in:
Anthony Scemama 2014-10-27 12:40:30 +01:00
parent dbe4ecee18
commit f95fee22bf
2 changed files with 12 additions and 1 deletions
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2
setup_environment.sh
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@ -53,7 +53,7 @@ echo $RED "
To complete the installation, add the following line to To complete the installation, add the following line to
your ~/.bashrc: your ~/.bashrc:
source quantum_package.rc source ${QPACKAGE_ROOT}/quantum_package.rc
======================================================= =======================================================
" $BLACK " $BLACK

11
src/BiInts/map_integrals.irp.f
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@ -91,6 +91,17 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
endif endif
enddo enddo
enddo enddo
do ii=1,8
if (i(ii) /= 0) then
call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
if (i1 /= i2) then
print *, i1, i2
print *, i(ii), j(jj), k(jj), l(jj)
stop 'bielec_integrals_index_reverse failed'
endif
endif
enddo
end end