From f95fee22bf2d8f9bb66e3840f7b69d46d244bfa6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 27 Oct 2014 12:40:30 +0100 Subject: [PATCH] Checking map_integrals.irp.f --- setup_environment.sh | 2 +- src/BiInts/map_integrals.irp.f | 11 +++++++++++ 2 files changed, 12 insertions(+), 1 deletion(-) diff --git a/setup_environment.sh b/setup_environment.sh index 028b4f2a..bc300076 100755 --- a/setup_environment.sh +++ b/setup_environment.sh @@ -53,7 +53,7 @@ echo $RED " To complete the installation, add the following line to your ~/.bashrc: -source quantum_package.rc +source ${QPACKAGE_ROOT}/quantum_package.rc ======================================================= " $BLACK diff --git a/src/BiInts/map_integrals.irp.f b/src/BiInts/map_integrals.irp.f index b6e0295d..ff0a83f6 100644 --- a/src/BiInts/map_integrals.irp.f +++ b/src/BiInts/map_integrals.irp.f @@ -91,6 +91,17 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1) endif 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