Recent changes to tickets

#15 Problem with 2- and 3-center derivatives

Edward Valeev — Wed, 05 Mar 2014 17:29:47 -0000

UPDATE: there is no bug here. The core ints are needed for up to quantum number max(LIBINT_MAX_AM4 + INCLUDE_ERI, LIBINT_MAX_AM2 + INCLUDE_ERI2, LIBINT_MAX_AM*3 + INCLUDE_ERI3).

#11 make distclean does not work correctly

Edward Valeev — Wed, 05 Mar 2014 14:33:49 -0000

status: open --> closed

#4 Segmentation fault from build_libint

Edward Valeev — Wed, 05 Mar 2014 14:32:32 -0000

status: open --> closed

#15 Problem with 2- and 3-center derivatives

Edward Valeev — Wed, 05 Mar 2014 14:28:25 -0000

status: open --> closed

#15 Problem with 2- and 3-center derivatives

Edward Valeev — Wed, 05 Mar 2014 14:28:01 -0000

moved to https://github.com/evaleev/libint/issues/4

#15 Problem with 2- and 3-center derivatives

Anonymous — Wed, 05 Mar 2014 00:37:55 -0000

moved to https://github.com/evaleev/libint/issues/4

#15 Problem with 2- and 3-center derivatives

Kis Gergely — Wed, 06 Nov 2013 18:21:54 -0000

Description has changed:

Diff:

--- old
+++ new
@@ -1,3 +1,3 @@
 When generating Libint with the compiler, the struct Libint_t in libint2_types.h doesn't always contain the right number of `_aB_s___0__s___1___TwoPRep_s___0__s___1___Ab__up_*` fields. The index at the end of the field name is expected to run from 0 to `LIBINT_MAX_AM*4 + max(INCLUDE_ERI, INCLUDE_ERI2, INCLUDE_ERI3)`. Instead, the fields are present only up to `LIBINT_MAX_AM*4 + INCLUDE_ERI`, which causes problems if INCLUDE_ERI2 > INCLUDE_ERI or INCLUDE_ERI3 > INCLUDE_ERI.

-The config which we were using was `../libint/configure '--with-cxx=g++ -std=c++0x' '--with-cxx-optflags=-O2 -fPIC' '--enable-eri=1' '--enable-eri2=3' '--enable-eri3=1' '--with-max-am=5' '--with-opt-am=4' '--disable-unrolling' '--enable-generic-code' '--enable-contracted-ints' '--with-pic'`. As a workaround, we increased `--enable-eri` to 3, which solved the problem, but increased compilation time considerably.
+The config parameters we were using were `../libint/configure '--with-cxx=g++ -std=c++0x' '--with-cxx-optflags=-O2 -fPIC' '--enable-eri=1' '--enable-eri2=3' '--enable-eri3=1' '--with-max-am=5' '--with-opt-am=4' '--disable-unrolling' '--enable-generic-code' '--enable-contracted-ints' '--with-pic'`. As a workaround, we increased `--enable-eri` to 3, which solved the problem, but increased compilation time considerably.

Problem with 2- and 3-center derivatives

Kis Gergely — Wed, 06 Nov 2013 18:20:47 -0000

Ticket 15 has been modified: Problem with 2- and 3-center derivatives
Edited By: Kis Gergely (lordavatar)
Description updated:
--- description-old

+++ description-new

@@ -1,3 +1,3 @@

When generating Libint with the compiler, the struct Libint_t in libint2_types.h doesn't always contain the right number of _aB_s___0__s___1___TwoPRep_s___0__s___1___Ab__up_* fields. The index at the end of the field name is expected to run from 0 to LIBINT_MAX_AM*4 + max(INCLUDE_ERI, INCLUDE_ERI2, INCLUDE_ERI3). Instead, the fields are present only up to LIBINT_MAX_AM*4 + INCLUDE_ERI, which causes problems if INCLUDE_ERI2 > INCLUDE_ERI or INCLUDE_ERI3 > INCLUDE_ERI.

-The config which we were using was ../libint/configure '--with-cxx=g++ -std=c++0x' '--with-cxx-optflags=-O2 -fPIC' '--enable-eri=1' '--enable-eri2=3' '--enable-eri3=1' '--with-max-am=5' '--with-opt-am=4' '--disable-unrolling' '--enable-generic-code' '--enable-contracted-ints' '--with-pic'. As a workaround, we increased --enable-eri to 3, which solved the problem, but increased compilation time considerably.
+The config parameters we were using were ../libint/configure '--with-cxx=g++ -std=c++0x' '--with-cxx-optflags=-O2 -fPIC' '--enable-eri=1' '--enable-eri2=3' '--enable-eri3=1' '--with-max-am=5' '--with-opt-am=4' '--disable-unrolling' '--enable-generic-code' '--enable-contracted-ints' '--with-pic'. As a workaround, we increased --enable-eri to 3, which solved the problem, but increased compilation time considerably.

Problem with 2- and 3-center derivatives

Kis Gergely — Wed, 06 Nov 2013 18:20:47 -0000

The config which we were using was ../libint/configure '--with-cxx=g++ -std=c++0x' '--with-cxx-optflags=-O2 -fPIC' '--enable-eri=1' '--enable-eri2=3' '--enable-eri3=1' '--with-max-am=5' '--with-opt-am=4' '--disable-unrolling' '--enable-generic-code' '--enable-contracted-ints' '--with-pic'. As a workaround, we increased --enable-eri to 3, which solved the problem, but increased compilation time considerably.

Problem with 2- and 3-center derivatives

Kis Gergely — Wed, 06 Nov 2013 18:20:47 -0000

Ticket 15 has been modified: Problem with 2- and 3-center derivatives
Edited By: Edward Valeev (evaleev)
Status updated: u'open' => u'closed'