partially reverting 76b6605 since the resulting changes would be too massive ... let's stick with ERI rather than convert to twobody

Author: evaleev

cmake/libint2-config.cmake.in

@@ -23,7 +23,7 @@
 #   static - search for only static library
 #
 #   onebody_dD_lL    - search for library including 1-body integrals with derivative order D (D=0..4) and max angular momentum up to L (L=2..10)
-#   twobody_cC_dD_lL - search for library including 2-body integrals with C centers, derivative order D (D=0..4), and max angular momentum up to L (L=2..10)
+#   eri_cC_dD_lL     - search for library including 2-body integrals with C centers, derivative order D (D=0..4), and max angular momentum up to L (L=2..10)
 #
 #                   cart       shell_set  used_by
 #                   --------   ---------  -------
@@ -55,7 +55,7 @@
 # ::
 #
 #   find_package(Libint2)
-#   find_package(Libint2 2.7.0 CONFIG REQUIRED COMPONENTS shared ss twobody_c4_d0_l5 twobody_c4_d1_l4)
+#   find_package(Libint2 2.7.0 CONFIG REQUIRED COMPONENTS shared ss eri_c4_d0_l5 eri_c4_d1_l4)
 #
 #
 # The following variables can be set to guide the search for this package:
@@ -77,24 +77,24 @@ set (_valid_components
     static
     shared
 
-    twobody_c4_d0_l2
-    twobody_c4_d0_l3
-    twobody_c4_d0_l4
-    twobody_c4_d0_l5
-    twobody_c4_d0_l6
-    twobody_c4_d0_l7
-    twobody_c4_d0_l8
-    twobody_c4_d0_l9
-    twobody_c4_d0_l10
-    twobody_c4_d1_l2
-    twobody_c4_d1_l3
-    twobody_c4_d1_l4
-    twobody_c4_d1_l5
-    twobody_c4_d1_l6
-    twobody_c4_d1_l7
-    twobody_c4_d1_l8
-    twobody_c4_d1_l9
-    twobody_c4_d1_l10
+    eri_c4_d0_l2
+    eri_c4_d0_l3
+    eri_c4_d0_l4
+    eri_c4_d0_l5
+    eri_c4_d0_l6
+    eri_c4_d0_l7
+    eri_c4_d0_l8
+    eri_c4_d0_l9
+    eri_c4_d0_l10
+    eri_c4_d1_l2
+    eri_c4_d1_l3
+    eri_c4_d1_l4
+    eri_c4_d1_l5
+    eri_c4_d1_l6
+    eri_c4_d1_l7
+    eri_c4_d1_l8
+    eri_c4_d1_l9
+    eri_c4_d1_l10
 
     ss
     so
@@ -120,7 +120,6 @@ list(FIND ${PN}_FIND_COMPONENTS "static" _seek_static)
 
 # check AM & derivative component
 set(${PN}_MAX_AM_ERI @Libint2_MAX_AM_ERI@)
-set(${PN}_MAX_AM_TWOBODY4 @Libint2_MAX_AM_TWOBODY4@)
 foreach(_eri @Libint2_ERI_COMPONENTS@)
     set(${PN}_${_eri}_FOUND 1)
 endforeach()

cmake/modules/int_am.cmake

@@ -1,6 +1,6 @@
 # handle the defaulting and setting of the following variables
-# * ENABLE_[ONEBODY|TWOBODY2|TWOBODY3|TWOBODY4|G12|G12DKH]
-# * [LIBINT|ONEBODY|TWOBODY2|TWOBODY3|TWOBODY4|G12|G12DKH]_[MAX|OPT]_AM[|_LIST]
+# * ENABLE_[ONEBODY|ERI2|ERI3|ERI|G12|G12DKH]
+# * [LIBINT|ONEBODY|ERI2|ERI3|ERI|G12|G12DKH]_[MAX|OPT]_AM[|_LIST]
 # * LIBINT_ONEBODY_DERIV
 # * LIBINT_SUPPORTS_ONEBODY
 
@@ -142,7 +142,11 @@ macro(process_integrals_class class)
                     endif()
                 endif()
 
-                set(${class}_MAX_AM "")
+                if (${INCLUDE_${class}} GREATER_EQUAL 0)
+                    set(${class}_MAX_AM ${LIBINT_MAX_AM})
+                else()
+                    set(${class}_MAX_AM "")
+                endif()
                 set(_max_${class}_MAX_AM ${LIBINT_MAX_AM})
             else()
                 # _max_* variable in case want to default opt_am from it some day
@@ -192,23 +196,23 @@ endmacro()
 
 
 process_integrals_class(ONEBODY)
-process_integrals_class(TWOBODY2)
-process_integrals_class(TWOBODY3)
-process_integrals_class(TWOBODY4)
+process_integrals_class(ERI2)
+process_integrals_class(ERI3)
+process_integrals_class(ERI)
 
 # discrepancy, as configure doesn't do AM_LIST for these
 process_integrals_class(G12)
 process_integrals_class(G12DKH)
 
 # form list of active <class>_<deriv><max_am> strings to use in Libint2Config
-set(Libint2_TWOBODY_COMPONENTS "")
-foreach(_cls TWOBODY2;TWOBODY3;TWOBODY4)
+set(Libint2_ERI_COMPONENTS "")
+foreach(_cls ERI2;ERI3;ERI4)
     string(TOLOWER ${_cls} _lbl)
     set(_lbl "${_lbl}_")
 
     foreach (_deriv RANGE 0 ${INCLUDE_${_cls}})
         foreach(_l RANGE 0 ${_candidate_${_cls}_d${_deriv}})
-            list(APPEND Libint2_TWOBODY_COMPONENTS "${_lbl}_d${_deriv}_l${_l}")
+            list(APPEND Libint2_ERI_COMPONENTS "${_lbl}_d${_deriv}_l${_l}")
         endforeach()
     endforeach()
 endforeach()

cmake/modules/options.cmake

@@ -50,7 +50,9 @@ endmacro(booleanize01)
 #Syntax: option_with_default(<option name> <description> <default value>)
 #
 macro(option_with_default variable msge default)
-    if (${variable} MATCHES "^LIBINT_")
+    # TODO: need to namespace all Libint-specific cmake variables
+    # disabled for now, pending discussion with @loriab
+    if (TRUE OR ${variable} MATCHES "^LIBINT_")
         print_option(${variable} ${default})
         if(NOT DEFINED ${variable} OR "${${variable}}" STREQUAL "")
             set(${variable} "${default}" CACHE STRING "${msge}" FORCE)