initial attempt to use scf as a library

ExaChem · Jul 11, 2024 · 3553cba · 3553cba
1 parent 76b3180
commit 3553cba
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Showing 66 changed files with 257 additions and 411 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -44,7 +44,7 @@ set(BUILD_TESTS OFF)
 if(DEFINED MODULES AND (NOT "${MODULES}" STREQUAL ""))
   list(TRANSFORM MODULES TOUPPER)
 else()
-  set(MODULES "CC")
+  message(FATAL_ERROR "Modules not specified")
 endif()
 message(STATUS "MODULES TO BE BUILT = ${MODULES}")
 

diff --git a/exachem/CMakeLists.txt b/exachem/CMakeLists.txt
@@ -7,7 +7,7 @@ set(EXACHEM_LFLAGS )
 
 include_directories(${CMAKE_CURRENT_SOURCE_DIR})
 
-# include(${CMAKE_CURRENT_SOURCE_DIR}/scf/scf.cmake)
+include(${CMAKE_CURRENT_SOURCE_DIR}/scf/scf.cmake)
 include(${CMAKE_CURRENT_SOURCE_DIR}/common/common.cmake)
 # include(${CMAKE_CURRENT_SOURCE_DIR}/mp2/mp2.cmake)
 # include(${CMAKE_CURRENT_SOURCE_DIR}/cc/cd.cmake)

diff --git a/exachem/cc/ccsd/ccsd_util.hpp b/exachem/cc/ccsd/ccsd_util.hpp
@@ -10,7 +10,7 @@
 // clang-format off
 #include "cc/ccse_tensors.hpp"
 #include "cc/diis.hpp"
-#include "scf/scf_main.hpp"
+#include "exachem/scf/scf_main.hpp"
 #include "cholesky/cholesky_2e_driver.hpp"
 // clang-format on
 
@@ -67,3 +67,66 @@ void ccsd_stats(ExecutionContext& ec, double hf_energy, double residual, double
 
 template<typename T>
 void cc_print(ChemEnv& chem_env, Tensor<T> d_t1, Tensor<T> d_t2, std::string files_prefix);
+
+template<typename T>
+struct V2Tensors_SE {
+  CCSE_Tensors<T> v2ijab;
+  CCSE_Tensors<T> v2iajb;
+  CCSE_Tensors<T> v2ijka;
+  CCSE_Tensors<T> v2ijkl;
+  CCSE_Tensors<T> v2iabc;
+  CCSE_Tensors<T> v2abcd;
+
+  void allocate(Scheduler& sch, const TiledIndexSpace& MO) {
+    const TiledIndexSpace& O = MO("occ");
+    const TiledIndexSpace& V = MO("virt");
+    v2ijab                   = CCSE_Tensors<T>{MO, {O, O, V, V}, "ijab", {"aaaa", "abab", "bbbb"}};
+    v2iajb                   = CCSE_Tensors<T>{MO, {O, V, O, V}, "iajb", {"aaaa", "abab", "bbbb"}};
+    v2ijka                   = CCSE_Tensors<T>{MO, {O, O, O, V}, "ijka", {"aaaa", "abab", "bbbb"}};
+    v2ijkl                   = CCSE_Tensors<T>{MO, {O, O, O, O}, "ijkl", {"aaaa", "abab", "bbbb"}};
+    v2iabc                   = CCSE_Tensors<T>{MO, {O, V, V, V}, "iabc", {"aaaa", "abab", "bbbb"}};
+    v2abcd                   = CCSE_Tensors<T>{MO, {V, V, V, V}, "abcd", {"aaaa", "abab", "bbbb"}};
+    CCSE_Tensors<T>::allocate_list(sch, v2ijab, v2iajb, v2ijka, v2ijkl, v2iabc, v2abcd);
+  }
+
+  void init(Scheduler& sch, const TiledIndexSpace& MO,
+            exachem::cholesky_2e::V2Tensors<T>& v2tensors) {
+    auto [p1_va, p2_va, p3_va, p4_va] = MO.labels<4>("virt_alpha");
+    auto [p1_vb, p2_vb, p3_vb, p4_vb] = MO.labels<4>("virt_beta");
+    auto [h1_oa, h2_oa, h3_oa, h4_oa] = MO.labels<4>("occ_alpha");
+    auto [h1_ob, h2_ob, h3_ob, h4_ob] = MO.labels<4>("occ_beta");
+
+    // clang-format off
+    sch( v2ijab("aaaa")(h1_oa,h2_oa,p1_va,p2_va)  =  1.0 * v2tensors.v2ijab(h1_oa,h2_oa,p1_va,p2_va) )
+       ( v2ijab("abab")(h1_oa,h2_ob,p1_va,p2_vb)  =  1.0 * v2tensors.v2ijab(h1_oa,h2_ob,p1_va,p2_vb) )
+       ( v2ijab("bbbb")(h1_ob,h2_ob,p1_vb,p2_vb)  =  1.0 * v2tensors.v2ijab(h1_ob,h2_ob,p1_vb,p2_vb) );
+
+    sch( v2iajb("aaaa")(h1_oa,p1_va,h2_oa,p2_va)  =  1.0 * v2tensors.v2iajb(h1_oa,p1_va,h2_oa,p2_va) )
+       ( v2iajb("abab")(h1_oa,p1_vb,h2_oa,p2_vb)  =  1.0 * v2tensors.v2iajb(h1_oa,p1_vb,h2_oa,p2_vb) )
+       ( v2iajb("bbbb")(h1_ob,p1_vb,h2_ob,p2_vb)  =  1.0 * v2tensors.v2iajb(h1_ob,p1_vb,h2_ob,p2_vb) );
+
+    sch( v2ijka("aaaa")(h1_oa,h2_oa,h3_oa,p1_va)  =  1.0 * v2tensors.v2ijka(h1_oa,h2_oa,h3_oa,p1_va) )
+       ( v2ijka("abab")(h1_oa,h2_ob,h3_oa,p1_vb)  =  1.0 * v2tensors.v2ijka(h1_oa,h2_ob,h3_oa,p1_vb) )
+       ( v2ijka("bbbb")(h1_ob,h2_ob,h3_ob,p1_vb)  =  1.0 * v2tensors.v2ijka(h1_ob,h2_ob,h3_ob,p1_vb) );
+
+    sch( v2ijkl("aaaa")(h1_oa,h2_oa,h3_oa,h4_oa)  =  1.0 * v2tensors.v2ijkl(h1_oa,h2_oa,h3_oa,h4_oa) )
+       ( v2ijkl("abab")(h1_oa,h2_ob,h3_oa,h4_ob)  =  1.0 * v2tensors.v2ijkl(h1_oa,h2_ob,h3_oa,h4_ob) )
+       ( v2ijkl("bbbb")(h1_ob,h2_ob,h3_ob,h4_ob)  =  1.0 * v2tensors.v2ijkl(h1_ob,h2_ob,h3_ob,h4_ob) );
+
+    sch( v2iabc("aaaa")(h1_oa,p2_va,p3_va,p4_va)  =  1.0 * v2tensors.v2iabc(h1_oa,p2_va,p3_va,p4_va) )
+       ( v2iabc("abab")(h1_oa,p2_vb,p3_va,p4_vb)  =  1.0 * v2tensors.v2iabc(h1_oa,p2_vb,p3_va,p4_vb) )
+       ( v2iabc("bbbb")(h1_ob,p2_vb,p3_vb,p4_vb)  =  1.0 * v2tensors.v2iabc(h1_ob,p2_vb,p3_vb,p4_vb) );
+
+    sch( v2abcd("aaaa")(p1_va,p2_va,p3_va,p4_va)  =  1.0 * v2tensors.v2abcd(p1_va,p2_va,p3_va,p4_va) )
+       ( v2abcd("abab")(p1_va,p2_vb,p3_va,p4_vb)  =  1.0 * v2tensors.v2abcd(p1_va,p2_vb,p3_va,p4_vb) )
+       ( v2abcd("bbbb")(p1_vb,p2_vb,p3_vb,p4_vb)  =  1.0 * v2tensors.v2abcd(p1_vb,p2_vb,p3_vb,p4_vb) );
+
+    // clang-format on
+
+    sch.execute();
+  }
+
+  void deallocate(Scheduler& sch) {
+    CCSE_Tensors<T>::deallocate_list(sch, v2ijab, v2iajb, v2ijka, v2ijkl, v2iabc, v2abcd);
+  }
+};
diff --git a/exachem/cc/ccsd_t/memory.cpp b/exachem/cc/ccsd_t/memory.cpp
diff --git a/exachem/cc/lambda/ccsd_lambda.hpp b/exachem/cc/lambda/ccsd_lambda.hpp
@@ -9,7 +9,7 @@
 #pragma once
 
 #include "cc/ccsd/cd_ccsd_os_ann.hpp"
-#include "scf/scf_main.hpp"
+#include "exachem/scf/scf_main.hpp"
 
 using namespace tamm;
 

diff --git a/exachem/cc/lambda/ccsd_lambda_driver.cpp b/exachem/cc/lambda/ccsd_lambda_driver.cpp
@@ -6,8 +6,8 @@
  * See LICENSE.txt for details
  */
 #include "ccsd_lambda.hpp"
-#include "common/termcolor.hpp"
-#include "scf/scf_guess.hpp"
+#include "exachem/common/termcolor.hpp"
+#include "exachem/scf/scf_guess.hpp"
 #include <filesystem>
 
 namespace fs = std::filesystem;

diff --git a/exachem/cholesky/cholesky_2e.hpp b/exachem/cholesky/cholesky_2e.hpp
@@ -10,9 +10,9 @@
 #pragma once
 
 #include "cholesky/cholesky_2e_driver.hpp"
-#include "common/ec_basis.hpp"
-#include "common/system_data.hpp"
-#include "scf/scf_compute.hpp"
+#include "exachem/common/ec_basis.hpp"
+#include "exachem/common/system_data.hpp"
+#include "exachem/scf/scf_compute.hpp"
 #include "tamm/eigen_utils.hpp"
 #if defined(USE_UPCXX)
 #include "tamm/ga_over_upcxx.hpp"
@@ -38,4 +38,4 @@ Tensor<TensorType> cholesky_2e(ChemEnv& chem_env, ExecutionContext& ec, TiledInd
                                TiledIndexSpace& tAO, TAMM_SIZE& chol_count,
                                const TAMM_GA_SIZE max_cvecs, libint2::BasisSet& shells,
                                Tensor<TensorType>& lcao, bool is_mso = true);
-} // namespace exachem::cholesky_2e
+} // namespace exachem::cholesky_2e
diff --git a/exachem/cholesky/cholesky_2e_driver.hpp b/exachem/cholesky/cholesky_2e_driver.hpp
@@ -11,7 +11,7 @@
 #include "cc/ccse_tensors.hpp"
 #include "cc/diis.hpp"
 #include "cholesky/v2tensors.hpp"
-#include "scf/scf_main.hpp"
+#include "exachem/scf/scf_main.hpp"
 
 namespace exachem::cholesky_2e {
 

diff --git a/exachem/cholesky/two_index_transform.hpp b/exachem/cholesky/two_index_transform.hpp
@@ -8,7 +8,7 @@
 
 #pragma once
 
-#include "scf/scf_outputs.hpp"
+#include "exachem/scf/scf_outputs.hpp"
 #include "tamm/eigen_utils.hpp"
 using namespace tamm;
 using TAMM_GA_SIZE = int64_t;

diff --git a/exachem/common/atom_info.hpp b/exachem/common/atom_info.hpp
@@ -7,7 +7,7 @@
  */
 
 #pragma once
-#include "libint2_includes.hpp"
+#include "exachem/common/libint2_includes.hpp"
 class AtomInfo {
 public:
   size_t                      nbf;