labeling sss -> ss

Author: loriab

CHANGES

@@ -5,10 +5,11 @@ Following is a brief summary of changes made in each release of Libint.
 
 - 2022-xx-yy: 2.8.0-beta.1
   - UNMERGED PR #271: Small pkgconfig and cmake detection improvements. Enable unity build.
-  - UNMERGED PR #270: For Windows, basis sets with a star have been renamed to "s" on the filesystem,
+    Testing of solid harmonics runtime switchable from #269.
+  - PR #270: For Windows, basis sets with a star have been renamed to "s" on the filesystem,
     so 6-31g**.g94 -> 6-31gss.g94. In code, the basis can be accessed through "6-31g**" (longstanding)
     or "6-31gss" (new) for all operating systems.
-  - UNMERGED PR #270: Adapt build system and header imports so that library and Python bindings can build on
+  - PR #270: Adapt build system and header imports so that library and Python bindings can build on
     Windows (at least with clang-cl compiler atop MSVC). Note that a Linux- or Mac-generated export
     builds on Windows; one cannot generate an export on Windows. Note also that only a static library
     build, not a shared one, works on Windows (see #237).

INSTALL.md

@@ -17,7 +17,7 @@ libint2::finalize();
 ```
 SHGShell: 1
 SHGShell: 2
-Configuration: eri_c4_d0_l2;eri_c4_d0_l3;sss;...
+Configuration: eri_c4_d0_l2;eri_c4_d0_l3;ss;...
 ```
 
 For the C library, a similar function is available:
@@ -26,7 +26,7 @@ For the C library, a similar function is available:
 printf("CMake Configuration (C)  : %s\n", configuration_accessor());
 ```
 ```
-CMake Configuration (C)  : eri_c4_d0_l2;eri_c4_d0_l3;sss;...
+CMake Configuration (C)  : eri_c4_d0_l2;eri_c4_d0_l3;ss;...
 ```
 
 If you have a built libint2 library whose history you don't know, a command like this on Linux can provide the same information:
@@ -35,12 +35,11 @@ If you have a built libint2 library whose history you don't know, a command like
 strings -n80 /a/random/L2/lying/around/libint2.so
 ```
 ```
-eri_c2_d0_l2;eri_c2_d0_l3;eri_c2_d1_l2;eri_c3_d0_l2;eri_c3_d0_l3;eri_c3_d1_l2;eri_c4_d0_l2;eri_c4_d1_l2;impure_sh;onebody_d0_l2;onebody_d0_l3;onebody_d1_l2;sss
+eri_c2_d0_l2;eri_c2_d0_l3;eri_c2_d1_l2;eri_c3_d0_l2;eri_c3_d0_l3;eri_c3_d1_l2;eri_c4_d0_l2;eri_c4_d1_l2;impure_sh;onebody_d0_l2;onebody_d0_l3;onebody_d1_l2;ss
 ```
 
-A patch like the following is suitable for an export tarball generated from the next following. See
-https://github.com/loriab/libint/blob/new-cmake-2023-take2-b/cmake/libint2-config.cmake.in#L37-L65
-for decoding the configuration components.
+A patch like the following is suitable for an export tarball generated from the next following.
+[See guide](#configuration-codes) for decoding the configuration components.
 
 ```
 --- src/configuration.cc.cmake.in   2023-09-05 09:13:50.000000000 -0400
@@ -50,7 +49,7 @@ for decoding the configuration components.
  const char * configuration_accessor() {
      //return "@Libint2_CONFIG_COMPONENTS@";
 -    return "(nyi)";
-+    return "eri_c2_d0_l2;eri_c2_d0_l3;eri_c2_d0_l4;eri_c2_d0_l5;eri_c2_d0_l6;eri_c2_d1_l2;eri_c2_d1_l3;eri_c2_d1_l4;eri_c2_d1_l5;eri_c3_d0_l2;eri_c3_d0_l3;eri_c3_d0_l4;eri_c3_d0_l5;eri_c3_d0_l6;eri_c3_d1_l2;eri_c3_d1_l3;eri_c3_d1_l4;eri_c3_d1_l5;eri_c4_d0_l2;eri_c4_d0_l3;eri_c4_d0_l4;eri_c4_d0_l5;eri_c4_d1_l2;eri_c4_d1_l3;eri_c4_d1_l4;g12_d0_l2;g12_d0_l3;g12_d0_l4;g12_d1_l2;g12_d1_l3;g12_d1_l4;impure_sh;onebody_d0_l2;onebody_d0_l3;onebody_d0_l4;onebody_d0_l5;onebody_d0_l6;onebody_d1_l2;onebody_d1_l3;onebody_d1_l4;onebody_d1_l5;onebody_d2_l2;onebody_d2_l3;onebody_d2_l4;sss";
++    return "eri_c2_d0_l2;eri_c2_d0_l3;eri_c2_d0_l4;eri_c2_d0_l5;eri_c2_d0_l6;eri_c2_d1_l2;eri_c2_d1_l3;eri_c2_d1_l4;eri_c2_d1_l5;eri_c3_d0_l2;eri_c3_d0_l3;eri_c3_d0_l4;eri_c3_d0_l5;eri_c3_d0_l6;eri_c3_d1_l2;eri_c3_d1_l3;eri_c3_d1_l4;eri_c3_d1_l5;eri_c4_d0_l2;eri_c4_d0_l3;eri_c4_d0_l4;eri_c4_d0_l5;eri_c4_d1_l2;eri_c4_d1_l3;eri_c4_d1_l4;g12_d0_l2;g12_d0_l3;g12_d0_l4;g12_d1_l2;g12_d1_l3;g12_d1_l4;impure_sh;onebody_d0_l2;onebody_d0_l3;onebody_d0_l4;onebody_d0_l5;onebody_d0_l6;onebody_d1_l2;onebody_d1_l3;onebody_d1_l4;onebody_d1_l5;onebody_d2_l2;onebody_d2_l3;onebody_d2_l4;ss";
  }
 ```
 ```
@@ -68,3 +67,28 @@ for decoding the configuration components.
     --with-eri2-max-am=6,5 \
     --with-max-am=6,5
 ```
+
+#### Configuration Codes
+
+Evenually, these will be CMake Components, too.
+
+```
+   onebody_dD_lL - library includes 1-body integrals with derivative order D (D=0,1,2,...) and max angular momentum up to L (L=2,3,4,...)
+   eri_cC_dD_lL  - library includes 2-body integrals with C (C=2,3,4) centers, derivative order D (D=0,1,2,...), and max angular momentum up to L (L=2,3,4,...)
+   g12_dD-lL - library includes F12 integrals with Gaussian factors with derivative order D and max angular momentum up to L
+
+   impure_sh - library doesn't assume that 2- and 3-center integrals involve pure solid harmonics
+
+                                        cart       shell_set   used_by
+                                        --------   ---------   -------
+   ss - library integrals use ordering  standard + standard  = mpqc4, cp2k, psi4 (psi4 requires runtime-setting of solid harmonic ordering to Gaussian)
+   so - library integrals use ordering           + orca
+   is - library integrals use ordering  intv3    + standard  = mpqc3
+   io - library integrals use ordering           + orca
+   gs - library integrals use ordering  gamess   + standard  = gamess
+   go - library integrals use ordering           + orca
+   os - library integrals use ordering  orca     + standard
+   oo - library integrals use ordering           + orca      = orca
+   bs - library integrals use ordering  bagel    + standard  = bagel
+   bo - library integrals use ordering           + orca
+```

export/Makefile

@@ -37,6 +37,7 @@ exportdir::
 	-$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/INSTALL.export $(TOPDIR)/$(EXPORTDIR)/INSTALL
 	-$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/LICENSE.export $(TOPDIR)/$(EXPORTDIR)/LICENSE
 	-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/README.md $(TOPDIR)/$(EXPORTDIR)/README.md
+	-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/INSTALL.md $(TOPDIR)/$(EXPORTDIR)/INSTALL.md
 	-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/COPYING $(TOPDIR)/$(EXPORTDIR)/COPYING
 	-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/COPYING.LESSER $(TOPDIR)/$(EXPORTDIR)/COPYING.LESSER
 	-$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/CITATION $(TOPDIR)/$(EXPORTDIR)/CITATION

tests/hartree-fock/hartree-fock++-validate.py

@@ -54,19 +54,20 @@ def validate(label, data, refdata, tolerance, textline):
         -8.04716669024124, 0.638204907990955, -6.35134519242917 ]
 Qtol = 1e-8
 
-# Note that the sphemultipole order is fixed at generator build time (not influenced by libint2::solid_harmonics_ordering())
-if (LIBINT_SHGSHELL_ORDERING == LIBINT_SHGSHELL_ORDERING_STANDARD):
-    smuref = [-muref[1]/2,  muref[2],   -muref[0]/2]  # [ 0.046, -0.105,  0.132]
-    print("Checking sphemultipole LIBINT_SHGSHELL_ORDERING=Standard\n");
-else:
-    smuref = [ muref[2],   -muref[0]/2, -muref[1]/2]  # [-0.105,  0.132,  0.046]
-    print("Checking sphemultipole LIBINT_SHGSHELL_ORDERING=Gaussian\n");
-smutol = 1e-9
+# * Note that the sphemultipole order is fixed at generator build time (not influenced by
+#   libint2::solid_harmonics_ordering())
+# * As of https://github.com/evaleev/libint/commit/cdbb9f3, sphemultipole is hard-coded at Standard
+#   (and not influenced by LIBINT_SHGSHELL_ORDERING)
+smuref = [-muref[1]/2,  muref[2],   -muref[0]/2]  # [ 0.046, -0.105,  0.132]
+sQref = [Qref[1]/4, -Qref[4]/2, (2*Qref[5] - Qref[0] - Qref[3])/4, -Qref[2]/2, (Qref[0] - Qref[3])/8  ]
+print("Checking sphemultipole Standard\n");
+
+# Reference values from LIBINT_SHGSHELL_ORDERING=Gaussian. These are no longer accessible after cdbb9f3.
+#   print("Checking sphemultipole Gaussian\n");
+#   smuref = [ muref[2],   -muref[0]/2, -muref[1]/2]  # [-0.105,  0.132,  0.046]
+#   sQref = [(2*Qref[5] - Qref[0] - Qref[3])/4, -Qref[2]/2, -Qref[4]/2, (Qref[0] - Qref[3])/8, Qref[1]/4]
 
-if (LIBINT_SHGSHELL_ORDERING == LIBINT_SHGSHELL_ORDERING_STANDARD):
-    sQref = [Qref[1]/4, -Qref[4]/2, (2*Qref[5] - Qref[0] - Qref[3])/4, -Qref[2]/2, (Qref[0] - Qref[3])/8  ]
-else:
-    sQref = [(2*Qref[5] - Qref[0] - Qref[3])/4, -Qref[2]/2, -Qref[4]/2, (Qref[0] - Qref[3])/8, Qref[1]/4]
+smutol = 1e-9
 sQtol = 1e-8
 
 F1ref = [-5.43569555903312, -1.88298017654395, -2.17427822361352,