fix for am=1. final amstr correction

evaleev · May 17, 2024 · 359df6f · 359df6f
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Showing 3 changed files with 21 additions and 14 deletions.
diff --git a/INSTALL.md b/INSTALL.md
@@ -213,21 +213,21 @@ Eventually, these will be CMake Components, too.
 
 ```
    multipole_hh_dD - library includes spherical multipole integrals with max angular momentum up to
-                     "h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
+                     "h" (h=spdfghikl...) and derivative order "D" (D=0,1,2,...).
                      For example, the presence of "multipole_ii_d0" means mpole ints are available for L=6.
    onebody_hh_dD   - library includes 1-body integrals with max angular momentum up to "h"
-                     (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
+                     (h=spdfghikl...) and derivative order "D" (D=0,1,2,...).
                      For example, the presence of "onebody_ii_d1" means onebody gradient ints are
                      available for L=6.
    eri_hhhh_dD     - library includes 2-body integrals with 4 centers and max angular momentum up to
-                     "h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
+                     "h" (h=spdfghikl...) and derivative order "D" (D=0,1,2,...).
                      For example, the presence of "eri_ffff_d1" means 4-center gradient ints are
                      available for L=3. That is, the library was configured with at least
                      '-D ENABLE_ERI=1 -D WITH_ERI_MAX_AM="?;>=3"'.
    eri_hhL_dD      - library includes 2-body integrals with 3 centers and max angular momentum up to
    eri_hhl_dD        Cartesian "h" for the two paired centers and Cartesian "l" or solid harmonics "L"
                      for the unpaired/fitting center, (h/l=spdfghikl..., L=SPDFGHIKL...; l>=h
-                     enumerated; s,p,S,P not enumerated) and derivative order "D" (D=0,1,2,...). The
+                     enumerated) and derivative order "D" (D=0,1,2,...). The
                      "eri_hhL_dD" component is always available when 3-center ints are present. When pure
                      solid harmonics are assumed for 3-center ints, "eri_hhl_dD" will *not be available*.
                      For example, the presence of "eri_ffG_d0" means 3-center energy ints are
@@ -245,7 +245,7 @@ Eventually, these will be CMake Components, too.
                      '-D ENABLE_ERI2=2 -D WITH_ERI2_MAX_AM="?;?;>=3"'. The presence of "eri_ff_d2" means the
                      library configuration did not additionally include "-D ERI2_PURE_SH=ON".
    g12_hhhh_dD     - library includes F12 integrals with Gaussian factors and max angular momentum up to
-                     "h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
+                     "h" (h=spdfghikl...) and derivative order "D" (D=0,1,2,...).
                      For example, the presence of "g12_iiii_d2" means g12 Hessian ints are available for L=6.
 
                                         cart       shell_set   used_by
@@ -264,7 +264,7 @@ Eventually, these will be CMake Components, too.
 
 ### Interfacing
 
-Eventually (approximately 2.9.0 CMake-based), additional functions will be available to retrive Libint version, commit, and literature citation. Below are outputs at the libtool stage.
+Eventually (approximately 2.10.0 CMake-based), additional functions will be available to retrive Libint version, commit, and literature citation. Below are outputs at the libtool stage.
 
 ```
 auto Mmp = libint2::libint_version();

diff --git a/cmake/modules/int_am.cmake b/cmake/modules/int_am.cmake
@@ -13,8 +13,13 @@
 #   library to include gradient integrals of at least AM=5.
 #   See INSTALL.md for details.
 
+# these bounds are for components. Above hard_max produces cmake warning. 0 produces
+#   error in keeping with configure.ac logic.
 set(LIBINT_HARD_MAX_AM 12)
-# amstr = "SPDFGHIKLMNOPQRTUVWXYZ"
+set(LIBINT_HARD_MIN_AM 0)  # formerly 2
+# amstr = "SPDFGHIKLMNOQRTUVWXYZ"
+set(_am0 "s")
+set(_am1 "p")
 set(_am2 "d")
 set(_am3 "f")
 set(_am4 "g")
@@ -25,7 +30,9 @@ set(_am8 "l")
 set(_am9 "m")
 set(_am10 "n")
 set(_am11 "o")
-set(_am12 "p")
+set(_am12 "q")
+set(_AM0 "S")
+set(_AM1 "P")
 set(_AM2 "D")
 set(_AM3 "F")
 set(_AM4 "G")
@@ -36,7 +43,7 @@ set(_AM8 "L")
 set(_AM9 "M")
 set(_AM10 "N")
 set(_AM11 "O")
-set(_AM12 "P")
+set(_AM12 "Q")
 
 macro(numerical_max_of_list ansvar liste)
     set(_max "-100")
@@ -375,7 +382,7 @@ add_feature_info(
   "MULTIPOLE_MAX_ORDER"
   "max_am ${MULTIPOLE_MAX_ORDER}"
   )
-foreach(_l RANGE 2 ${MULTIPOLE_MAX_ORDER})
+foreach(_l RANGE ${LIBINT_HARD_MIN_AM} ${MULTIPOLE_MAX_ORDER})
     # RANGE with count-down works but docs say behavior is undefined, so we count-up and reverse
     # RANGE starting at 2 avoids enumerating s, p
     set(_lbl "multipole_${_am${_l}}${_am${_l}}_d0")
@@ -412,7 +419,7 @@ foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH)
               )
             set(_amlist "")
             set(_pureamlist "")
-            foreach(_l RANGE 2 ${_candidate_${_cls}_d${_d}})  # LIBINT_cls_MAX_AM[_LIST]
+            foreach(_l RANGE ${LIBINT_HARD_MIN_AM} ${_candidate_${_cls}_d${_d}})  # LIBINT_cls_MAX_AM[_LIST]
                 if (_cls STREQUAL "ERI")
                     list(APPEND _amlist             "eri_${_am${_l}}${_am${_l}}${_am${_l}}${_am${_l}}_d${_d}")
                 elseif (_cls STREQUAL "ERI2")
@@ -425,8 +432,8 @@ foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH)
                 endif()
             endforeach()
             if (_cls STREQUAL "ERI3")
-                foreach(_lpr RANGE 2 ${_candidate0_d${_d}})  # LIBINT_MAX_AM[_LIST]
-                    foreach(_lfit RANGE 2 ${_candidate_${_cls}_d${_d}})  # LIBINT_ERI3_MAX_AM[_LIST]
+                foreach(_lpr RANGE ${LIBINT_HARD_MIN_AM} ${_candidate0_d${_d}})  # LIBINT_MAX_AM[_LIST]
+                    foreach(_lfit RANGE ${LIBINT_HARD_MIN_AM} ${_candidate_${_cls}_d${_d}})  # LIBINT_ERI3_MAX_AM[_LIST]
                         if (_lfit GREATER_EQUAL _lpr)
                             list(APPEND _amlist     "eri_${_am${_lpr}}${_am${_lpr}}${_AM${_lfit}}_d${_d}")
                             list(APPEND _pureamlist "eri_${_am${_lpr}}${_am${_lpr}}${_am${_lfit}}_d${_d}")

diff --git a/include/libint2/config.h.cmake.in b/include/libint2/config.h.cmake.in
@@ -1,5 +1,5 @@
 /*
- *  Copyright (C) 2004-2023 Edward F. Valeev
+ *  Copyright (C) 2004-2024 Edward F. Valeev
  *
  *  This file is part of Libint.
  *