From ed49e125c45d2c3c0a5b7b8d7c3183a25b81daf4 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 14 Jan 2022 23:13:44 -0500 Subject: [PATCH] gha after fixing features --- cmake/libint2-config.cmake.in | 65 +++++++++++++++++++++++++++++ cmake/modules/int_am.cmake | 10 +++-- cmake/modules/int_computed.cmake.in | 3 +- src/lib/libint/features.in | 2 +- 4 files changed, 75 insertions(+), 5 deletions(-) diff --git a/cmake/libint2-config.cmake.in b/cmake/libint2-config.cmake.in index e7b9578e5..2a4108521 100644 --- a/cmake/libint2-config.cmake.in +++ b/cmake/libint2-config.cmake.in @@ -95,6 +95,71 @@ set (_valid_components eri_c4_d1_l8 eri_c4_d1_l9 eri_c4_d1_l10 + eri_c4_d2_l2 + eri_c4_d2_l3 + eri_c4_d2_l4 + eri_c4_d2_l5 + eri_c4_d2_l6 + eri_c4_d2_l7 + eri_c4_d2_l8 + eri_c4_d2_l9 + eri_c4_d2_l10 + + eri_c3_d0_l2 + eri_c3_d0_l3 + eri_c3_d0_l4 + eri_c3_d0_l5 + eri_c3_d0_l6 + eri_c3_d0_l7 + eri_c3_d0_l8 + eri_c3_d0_l9 + eri_c3_d0_l10 + eri_c3_d1_l2 + eri_c3_d1_l3 + eri_c3_d1_l4 + eri_c3_d1_l5 + eri_c3_d1_l6 + eri_c3_d1_l7 + eri_c3_d1_l8 + eri_c3_d1_l9 + eri_c3_d1_l10 + eri_c3_d2_l2 + eri_c3_d2_l3 + eri_c3_d2_l4 + eri_c3_d2_l5 + eri_c3_d2_l6 + eri_c3_d2_l7 + eri_c3_d2_l8 + eri_c3_d2_l9 + eri_c3_d2_l10 + + eri_c2_d0_l2 + eri_c2_d0_l3 + eri_c2_d0_l4 + eri_c2_d0_l5 + eri_c2_d0_l6 + eri_c2_d0_l7 + eri_c2_d0_l8 + eri_c2_d0_l9 + eri_c2_d0_l10 + eri_c2_d1_l2 + eri_c2_d1_l3 + eri_c2_d1_l4 + eri_c2_d1_l5 + eri_c2_d1_l6 + eri_c2_d1_l7 + eri_c2_d1_l8 + eri_c2_d1_l9 + eri_c2_d1_l10 + eri_c2_d2_l2 + eri_c2_d2_l3 + eri_c2_d2_l4 + eri_c2_d2_l5 + eri_c2_d2_l6 + eri_c2_d2_l7 + eri_c2_d2_l8 + eri_c2_d2_l9 + eri_c2_d2_l10 ss so diff --git a/cmake/modules/int_am.cmake b/cmake/modules/int_am.cmake index 0daed1ef3..8ee71e27c 100644 --- a/cmake/modules/int_am.cmake +++ b/cmake/modules/int_am.cmake @@ -246,9 +246,13 @@ process_integrals_class(G12DKH) # form list of active _ strings to use in Libint2Config set(Libint2_ERI_COMPONENTS "") foreach(_cls ERI;ERI3;ERI2) -# todo use eri4_d0_l2 or eri_c4_d0_l2 - string(TOLOWER ${_cls} _lbl) - #set(_lbl "${_lbl}_") + if (_cls STREQUAL "ERI") + set(_lbl "eri_c4") + elseif (_cls STREQUAL "ERI3") + set(_lbl "eri_c3") + elseif (_cls STREQUAL "ERI2") + set(_lbl "eri_c2") + endif() if (INCLUDE_${_cls} GREATER -1) foreach (_d RANGE 0 ${INCLUDE_${_cls}}) diff --git a/cmake/modules/int_computed.cmake.in b/cmake/modules/int_computed.cmake.in index 00f31387e..c995e3052 100644 --- a/cmake/modules/int_computed.cmake.in +++ b/cmake/modules/int_computed.cmake.in @@ -47,4 +47,5 @@ set(LIBINT2_SHELL_SET "@LIBINT2_SHELL_SET@") # <<< AM Components >>> set(Libint2_ERI_COMPONENTS "@Libint2_ERI_COMPONENTS@") -set(Libint2_MAX_AM_ERI "@_candidate_ERI_E@") +set(Libint2_MAX_AM_ERI "@_candidate_ERI_d0@") # for CMake config file +set(Libint2_ERI_MAX_AM "@_candidate_ERI_d0@") # for features file diff --git a/src/lib/libint/features.in b/src/lib/libint/features.in index a9a117811..b8ecd503c 100644 --- a/src/lib/libint/features.in +++ b/src/lib/libint/features.in @@ -1,7 +1,7 @@ LIBINT_SUPPORTS_ONEBODY = @LIBINT_SUPPORTS_ONEBODY@ LIBINT_ONEBODY_DERIV = @LIBINT_ONEBODY_DERIV@ LIBINT_SUPPORTS_ERI = @LIBINT_SUPPORTS_ERI@ -LIBINT_ERI_MAX_AM = @ERI_MAX_AM@ +LIBINT_ERI_MAX_AM = @Libint2_ERI_MAX_AM@ LIBINT_ERI_DERIV = @LIBINT_ERI_DERIV@ LIBINT_CONTRACTED_INTS = @LIBINT_CONTRACTED_INTS@ LIBINT_SHELL_SET = @LIBINT_SHELL_SET@