likely handle max_am correctly

evaleev · May 17, 2024 · 63235c2 · 63235c2
1 parent 359df6f
commit 63235c2
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Showing 4 changed files with 18 additions and 15 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -137,8 +137,8 @@ option_with_print(ENABLE_T1G12_SUPPORT
 
 option_with_default(WITH_MAX_AM
   "Support Gaussians of angular momentum up to N.
-   Can specify values for each derivative level as a semicolon-separated string.
-   If ERI3 ints are enabled, this option also controls the AM of the paired centers." 4)
+   If ERI3 ints are enabled, specifing values for each derivative level as a
+   semicolon-separated string also controls the AM of the paired centers." 4)
 option_with_default(WITH_OPT_AM
   "Optimize maximally for up to angular momentum N (N <= max-am).
    Can specify values for each derivative level as a semicolon-separated string. (default: (libint_max_am/2)+1)" -1)

diff --git a/INSTALL.md b/INSTALL.md
@@ -46,7 +46,7 @@
       "CMake Error: Generator: execution of make failed". Throttle it to physical threads with
       `export CMAKE_BUILD_PARALLEL_LEVEL=N`.
 
-* `WITH_MAX_AM` — G — Support Gaussians of angular momentum up to N. Can specify values for each derivative level as a semicolon-separated string. Specify values greater or equal to `WITH_<class>_MAX_AM`; often mirrors `WITH_ERI3_MAX_AM`. [Default=4]
+* `WITH_MAX_AM` — G — Support Gaussians of angular momentum up to N. If ERI3 ints are enabled, specifing values for each derivative level as a semicolon-separated string also controls the AM of the paired centers. [Default=4]
 * `WITH_OPT_AM` — G — Optimize maximally for up to angular momentum N (N <= WITH_MAX_AM). Can specify values for each derivative level as a semicolon-separated string. [Default=-1 -> `(WITH_MAX_AM/2)+1`]
 
 * `MULTIPOLE_MAX_ORDER` — G — Maximum order of spherical multipole integrals. There is no maximum. [Default=4]

diff --git a/cmake/modules/int_am.cmake b/cmake/modules/int_am.cmake
@@ -86,12 +86,15 @@ endif()
 
 foreach(_d RANGE 0 ${_max_deriv})
     if (${_d} LESS _ntokens_maxam)
-        list(GET WITH_MAX_AM ${_d} _candidate0_d${_d})
+        list(GET WITH_MAX_AM ${_d} _eri3_candidate0_d${_d})
+        set(_dflt_candidate0_d${_d} "${LIBINT_MAX_AM}")
     else()
-        set(_candidate0_d${_d} "-1")
+        set(_eri3_candidate0_d${_d} "${LIBINT_MAX_AM}")
+        set(_dflt_candidate0_d${_d} "-1")
     endif()
     # _candidate0_dD=int_am defined up to highest ENABLE_cls deriv D from best info from WITH_MAX_AM
-    message(VERBOSE "setting _candidate0_d${_d}=${_candidate0_d${_d}}")
+    message(VERBOSE "setting _eri3_candidate0_d${_d}=${_eri3_candidate0_d${_d}}")
+    message(VERBOSE "setting _dflt_candidate0_d${_d}=${_dflt_candidate0_d${_d}}")
 endforeach()
 
 if (LIBINT_MAX_AM GREATER_EQUAL ${LIBINT_HARD_MAX_AM})
@@ -175,7 +178,7 @@ macro(process_integrals_class class)
 
         foreach(_d RANGE 0 ${_max_deriv})
             if (${_d} LESS_EQUAL ${INCLUDE_${class}})
-                set(_candidate0_${class}_d${_d} ${_candidate0_d${_d}})
+                set(_candidate0_${class}_d${_d} ${_dflt_candidate0_d${_d}})
                 message(VERBOSE "setting _candidate0_${class}_d${_d}=${_candidate0_${class}_d${_d}}")
             endif()
         endforeach()
@@ -285,7 +288,7 @@ macro(process_integrals_class_alt class)
         foreach(_d RANGE 0 ${_max_deriv})
             if (${_d} LESS_EQUAL ${INCLUDE_${class}})
                 # no per-d defaults. use energy
-                set(_candidate0_${class}_d${_d} ${_candidate0_d0})
+                set(_candidate0_${class}_d${_d} ${_dflt_candidate0_d0})
                 message(VERBOSE "setting _candidate0_${class}_d${_d}=${_candidate0_${class}_d${_d}}")
             endif()
         endforeach()
@@ -432,8 +435,8 @@ foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH)
                 endif()
             endforeach()
             if (_cls STREQUAL "ERI3")
-                foreach(_lpr RANGE ${LIBINT_HARD_MIN_AM} ${_candidate0_d${_d}})  # LIBINT_MAX_AM[_LIST]
-                    foreach(_lfit RANGE ${LIBINT_HARD_MIN_AM} ${_candidate_${_cls}_d${_d}})  # LIBINT_ERI3_MAX_AM[_LIST]
+                foreach(_lfit RANGE ${LIBINT_HARD_MIN_AM} ${_candidate_${_cls}_d${_d}})  # LIBINT_ERI3_MAX_AM[_LIST], fitting
+                    foreach(_lpr RANGE ${LIBINT_HARD_MIN_AM} ${_eri3_candidate0_d${_d}})  # LIBINT_MAX_AM[_LIST], paired
                         if (_lfit GREATER_EQUAL _lpr)
                             list(APPEND _amlist     "eri_${_am${_lpr}}${_am${_lpr}}${_AM${_lfit}}_d${_d}")
                             list(APPEND _pureamlist "eri_${_am${_lpr}}${_am${_lpr}}${_am${_lfit}}_d${_d}")
@@ -443,7 +446,7 @@ foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH)
             endif()
             list(REVERSE _amlist)
             list(APPEND Libint2_ERI_COMPONENTS "${_amlist}")
-            message(VERBOSE "setting component ${_amlist}")
+            message(VERBOSE "setting components ${_amlist}")
             list(REVERSE _pureamlist)
             if (_cls STREQUAL "ERI2")
                 list(APPEND _eri2_impure_sh "${_pureamlist}")
@@ -453,10 +456,10 @@ foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH)
         endforeach()
         if ((_cls STREQUAL "ERI3") AND NOT ERI3_PURE_SH)
             list(APPEND Libint2_ERI_COMPONENTS "${_eri3_impure_sh}")
-            message(VERBOSE "setting component ${_eri3_impure_sh}")
+            message(VERBOSE "setting components ${_eri3_impure_sh}")
         elseif ((_cls STREQUAL "ERI2") AND NOT ERI2_PURE_SH)
             list(APPEND Libint2_ERI_COMPONENTS "${_eri2_impure_sh}")
-            message(VERBOSE "setting component ${_eri2_impure_sh}")
+            message(VERBOSE "setting components ${_eri2_impure_sh}")
         endif()
     endif()
 endforeach()

diff --git a/export/cmake/configuration-gen.py b/export/cmake/configuration-gen.py
@@ -48,8 +48,8 @@
 # eri3
 no_pure_sh = []
 for deriv in range(len(eri3_max_am)):
-    for am_paired in range(max_am[deriv], 1, -1):
-        for am_fitting in range(eri3_max_am[deriv], 1, -1):
+    for am_fitting in range(eri3_max_am[deriv], 1, -1):
+        for am_paired in range(max_am[deriv], 1, -1):
             if am_fitting >= am_paired:
                 centers = amstr[am_paired].lower() * 2 + amstr[am_fitting].upper()
                 comp = f"eri_{centers}_d{deriv}"