refactor

ExaChem · Oct 11, 2024 · 8f3bf0a · 8f3bf0a
1 parent 8f12f21
commit 8f3bf0a
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Showing 47 changed files with 476 additions and 307 deletions.
diff --git a/exachem/CMakeLists.txt b/exachem/CMakeLists.txt
@@ -11,15 +11,37 @@ 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}/cholesky/cholesky.cmake)
-
-include(${CMAKE_CURRENT_SOURCE_DIR}/cc/cc.cmake)
-
-#Add the current directory's sources to the list
-set(EXACHEM_SRCS ${SCF_SRCS} ${COMMON_SRCS} ${MP2_SRCS} ${CD_SRCS} ${CC2_SRCS} ${CCSD_SRCS} ${CCSD_T_SRCS})
-
-#Add the current directory's header files to the list
-set(EXACHEM_INCLUDES ${SCF_INCLUDES} ${COMMON_INCLUDES} ${CD_INCLUDES} ${MP2_INCLUDES} 
-    ${CC_INCLUDES} ${CC2_INCLUDES} ${CCSD_INCLUDES} ${CCSD_T_INCLUDES})
+include(${CMAKE_CURRENT_SOURCE_DIR}/task/task.cmake)
+
+option(EC_COMPLEX "enable complex codes" ON)
+
+list(FIND MODULES "CC" _cc_index)
+
+if(NOT _cc_index EQUAL -1)
+  message(STATUS "Compiling CC modules")
+
+  include(${CMAKE_CURRENT_SOURCE_DIR}/fci/fci.cmake)
+  include(${CMAKE_CURRENT_SOURCE_DIR}/cc/cc.cmake)
+  include(${CMAKE_CURRENT_SOURCE_DIR}/cc/eom/eom.cmake)
+  include(${CMAKE_CURRENT_SOURCE_DIR}/cc/lambda/lambda.cmake)
+  include(${CMAKE_CURRENT_SOURCE_DIR}/cc/ducc/ducc.cmake)
+  include(${CMAKE_CURRENT_SOURCE_DIR}/cc/ccsdt/ccsdt.cmake)
+
+  if(NOT USE_UPCXX AND EC_COMPLEX)
+    include(${CMAKE_CURRENT_SOURCE_DIR}/cc/gfcc/gfcc.cmake)
+    include(${CMAKE_CURRENT_SOURCE_DIR}/cc/rteom/rteom.cmake)
+  endif()
+
+endif()
+
+#Add the various modules sources to the list
+set(EXACHEM_SRCS ${SCF_SRCS} ${COMMON_SRCS} ${MP2_SRCS} ${CD_SRCS} ${CC2_SRCS} ${CCSD_SRCS} ${CCSD_T_SRCS} ${FCI_SRCS}
+${CCSDT_SRCS} ${CC_LAMBDA_SRCS} ${DUCC_SRCS} ${CC_EOM_SRCS} ${RTEOM_SRCS} ${GFCC_SRCS} ${TASK_SRCS})
+
+#Add the various modules header files to the list
+set(EXACHEM_INCLUDES ${SCF_INCLUDES} ${COMMON_INCLUDES} ${CD_INCLUDES} ${MP2_INCLUDES} ${DUCC_INCLUDES}
+    ${CC_INCLUDES} ${CC2_INCLUDES} ${CCSD_INCLUDES} ${CCSD_T_INCLUDES} ${CC_EOM_INCLUDES} ${FCI_INCLUDES}
+    ${CC_LAMBDA_INCLUDES} ${RTEOM_INCLUDES} ${GFCC_INCLUDES} ${CCSDT_INCLUDES} ${TASK_INCLUDES})
 
 cmsb_add_library(exachem EXACHEM_SRCS EXACHEM_INCLUDES EXACHEM_CFLAGS EXACHEM_LFLAGS)
 target_include_directories(exachem PUBLIC ${CMAKE_CURRENT_SOURCE_DIR})

diff --git a/exachem/cc/cc2/cc2.cmake b/exachem/cc/cc2/cc2.cmake
@@ -10,6 +10,7 @@ set(CC2_SRCS
     )
 
 set(CC2_INCLUDES
+    ${CC2_SRCDIR}/cd_cc2.hpp
     ${CC2_SRCDIR}/cd_cc2_cs.hpp
     ${CC2_SRCDIR}/cd_cc2_os.hpp
 )
diff --git a/exachem/cc/cc2/cc2_canonical.cpp b/exachem/cc/cc2/cc2_canonical.cpp
@@ -6,8 +6,8 @@
  * See LICENSE.txt for details
  */
 
-#include "cc/ccsd/ccsd_util.hpp"
-#include "cholesky/cholesky_2e_driver.hpp"
+#include "exachem/cc/ccsd/ccsd_util.hpp"
+#include "exachem/cholesky/cholesky_2e_driver.hpp"
 
 using namespace tamm;
 using namespace exachem::scf;

diff --git a/exachem/cc/cc2/cd_cc2.cpp b/exachem/cc/cc2/cd_cc2.cpp
@@ -6,7 +6,7 @@
  * See LICENSE.txt for details
  */
 
-#include "cc/cc2/cd_cc2_os.hpp"
+#include "exachem/cc/cc2/cd_cc2.hpp"
 
 #include <filesystem>
 namespace fs = std::filesystem;

diff --git a/exachem/cc/cc2/cd_cc2.hpp b/exachem/cc/cc2/cd_cc2.hpp
@@ -0,0 +1,15 @@
+/*
+ * ExaChem: Open Source Exascale Computational Chemistry Software.
+ *
+ * Copyright 2023-2024 Pacific Northwest National Laboratory, Battelle Memorial Institute.
+ *
+ * See LICENSE.txt for details
+ */
+
+#pragma once
+
+#include "exachem/cc/cc2/cd_cc2_os.hpp"
+
+namespace exachem::cc2 {
+void cd_cc2_driver(ExecutionContext& ec, ChemEnv& chem_env);
+} // namespace exachem::cc2
diff --git a/exachem/cc/cc2/cd_cc2_cs.cpp b/exachem/cc/cc2/cd_cc2_cs.cpp
@@ -6,7 +6,7 @@
  * See LICENSE.txt for details
  */
 
-#include "cd_cc2_cs.hpp"
+#include "exachem/cc/cc2/cd_cc2_cs.hpp"
 
 namespace cc2_cs {
 

diff --git a/exachem/cc/cc2/cd_cc2_cs.hpp b/exachem/cc/cc2/cd_cc2_cs.hpp
@@ -8,7 +8,7 @@
 
 #pragma once
 
-#include "cc/ccsd/ccsd_util.hpp"
+#include "exachem/cc/ccsd/ccsd_util.hpp"
 
 using namespace tamm;
 
@@ -38,4 +38,4 @@ std::tuple<double, double> cd_cc2_cs_driver(
   std::vector<Tensor<T>>& d_t2s, std::vector<T>& p_evl_sorted, Tensor<T>& cv3d, Tensor<T> dt1_full,
   Tensor<T> dt2_full, bool cc2_restart = false, std::string out_fp = "", bool computeTData = false);
 
-}; // namespace cc2_cs
+}; // namespace cc2_cs
diff --git a/exachem/cc/cc2/cd_cc2_os.cpp b/exachem/cc/cc2/cd_cc2_os.cpp
@@ -6,7 +6,7 @@
  * See LICENSE.txt for details
  */
 
-#include "cd_cc2_os.hpp"
+#include "exachem/cc/cc2/cd_cc2_os.hpp"
 
 namespace cc2_os {
 

diff --git a/exachem/cc/cc2/cd_cc2_os.hpp b/exachem/cc/cc2/cd_cc2_os.hpp
@@ -8,7 +8,7 @@
 
 #pragma once
 
-#include "cd_cc2_cs.hpp"
+#include "exachem/cc/cc2/cd_cc2_cs.hpp"
 
 namespace cc2_os {
 
@@ -37,4 +37,4 @@ cd_cc2_os_driver(ChemEnv& chem_env, ExecutionContext& ec, const TiledIndexSpace&
                  std::vector<Tensor<T>>& d_t2s, std::vector<T>& p_evl_sorted, Tensor<T>& cv3d,
                  bool cc2_restart = false, std::string out_fp = "", bool computeTData = false);
 
-}; // namespace cc2_os
+}; // namespace cc2_os
diff --git a/exachem/cc/ccsd/cd_ccsd_cs_ann.cpp b/exachem/cc/ccsd/cd_ccsd_cs_ann.cpp
@@ -7,7 +7,7 @@
  * See LICENSE.txt for details
  */
 
-#include "cd_ccsd_cs_ann.hpp"
+#include "exachem/cc/ccsd/cd_ccsd_cs_ann.hpp"
 
 using CCEType = double;
 CCSE_Tensors<CCEType> _a021;

diff --git a/exachem/cc/ccsd/cd_ccsd_os_ann.cpp b/exachem/cc/ccsd/cd_ccsd_os_ann.cpp
@@ -6,7 +6,7 @@
  * See LICENSE.txt for details
  */
 
-#include "cd_ccsd_os_ann.hpp"
+#include "exachem/cc/ccsd/cd_ccsd_os_ann.hpp"
 
 using CCEType = double;
 CCSE_Tensors<CCEType> _a021_os;

diff --git a/exachem/cc/ccsd_t/ccsd_t.cpp b/exachem/cc/ccsd_t/ccsd_t.cpp
@@ -8,9 +8,9 @@
  */
 
 // clang-format off
-#include "cc/ccsd/cd_ccsd_os_ann.hpp"
-#include "cc/ccsd_t/ccsd_t_fused_driver.hpp"
-#include "cholesky/cholesky_2e_driver.hpp"
+#include "exachem/cc/ccsd/cd_ccsd_os_ann.hpp"
+#include "exachem/cc/ccsd_t/ccsd_t_fused_driver.hpp"
+#include "exachem/cholesky/cholesky_2e_driver.hpp"
 // clang-format on
 
 double ccsdt_s1_t1_GetTime  = 0;

diff --git a/exachem/cc/ccsd_t/ccsd_t_all_fused_gpu.cu b/exachem/cc/ccsd_t/ccsd_t_all_fused_gpu.cu
@@ -12,7 +12,7 @@
   3rd. Generation Tensor Cores (FP64)
 */
 // (1) Pure FP64
-#include "ccsd_t_common.hpp"
+#include "exachem/cc/ccsd_t/ccsd_t_common.hpp"
 #include <stdio.h>
 #include <stdlib.h>
 #include <vector>
@@ -125,7 +125,7 @@ __device__ inline void rt_load_fixed(double* smem, const int idx_x_1, const int
   }
 }
 
-#include "ccsd_t_g2s_device_functions.cu"
+#include "exachem/cc/ccsd_t/ccsd_t_g2s_device_functions.cu"
 
 //------------------------------------------------------------------------------
 // created by tc_gen_code_Kernel()

diff --git a/exachem/cc/ducc/ducc-t_ccsd.cpp b/exachem/cc/ducc/ducc-t_ccsd.cpp
@@ -6,8 +6,9 @@
  * See LICENSE.txt for details
  */
 
-#include "cc/ccsd/cd_ccsd_os_ann.hpp"
-#include "cholesky/v2tensors.hpp"
+#include "exachem/cc/ducc/ducc-t_ccsd.hpp"
+#include "exachem/cc/ccsd/cd_ccsd_os_ann.hpp"
+#include "exachem/cc/ducc/ducc_fcidump.hpp"
 #include <tamm/op_executor.hpp>
 
 using namespace tamm;
@@ -539,8 +540,7 @@ namespace exachem::cc::ducc {
 template<typename T>
 void DUCC_T_CCSD_Driver(ChemEnv& chem_env, ExecutionContext& ec, const TiledIndexSpace& MO,
                         Tensor<T>& t1, Tensor<T>& t2, Tensor<T>& f1,
-                        cholesky_2e::V2Tensors<T>& v2tensors, size_t nactv,
-                        ExecutionHW ex_hw = ExecutionHW::CPU) {
+                        cholesky_2e::V2Tensors<T>& v2tensors, size_t nactv, ExecutionHW ex_hw) {
   Scheduler   sch{ec};
   SystemData& sys_data = chem_env.sys_data;
 

diff --git a/exachem/cc/ducc/ducc-t_ccsd.hpp b/exachem/cc/ducc/ducc-t_ccsd.hpp
@@ -0,0 +1,21 @@
+/*
+ * ExaChem: Open Source Exascale Computational Chemistry Software.
+ *
+ * Copyright 2023-2024 Pacific Northwest National Laboratory, Battelle Memorial Institute.
+ *
+ * See LICENSE.txt for details
+ */
+
+#pragma once
+
+#include "exachem/cholesky/v2tensors.hpp"
+
+namespace exachem::cc::ducc {
+void ducc_driver(ExecutionContext& ec, ChemEnv& chem_env);
+
+template<typename T>
+void DUCC_T_CCSD_Driver(ChemEnv& chem_env, ExecutionContext& ec, const TiledIndexSpace& MO,
+                        Tensor<T>& t1, Tensor<T>& t2, Tensor<T>& f1,
+                        cholesky_2e::V2Tensors<T>& v2tensors, size_t nactv,
+                        ExecutionHW ex_hw = ExecutionHW::CPU);
+} // namespace exachem::cc::ducc
diff --git a/exachem/cc/ducc/ducc.cmake b/exachem/cc/ducc/ducc.cmake
@@ -1,9 +1,10 @@
 
 include(TargetMacros)
 
-set(DUCC_SRCDIR ${CMAKE_CURRENT_SOURCE_DIR}/../exachem/cc/ducc)
+set(DUCC_SRCDIR cc/ducc)
 set(DUCC_SRCS
     ${DUCC_SRCDIR}/ducc_driver.cpp
     ${DUCC_SRCDIR}/ducc-t_ccsd.cpp
     )
 
+set(DUCC_INCLUDES ${DUCC_SRCDIR}/ducc-t_ccsd.hpp)
diff --git a/exachem/cc/ducc/ducc_driver.cpp b/exachem/cc/ducc/ducc_driver.cpp
@@ -6,17 +6,14 @@
  * See LICENSE.txt for details
  */
 
-#include "cc/ccsd/cd_ccsd_os_ann.hpp"
-#include "cholesky/cholesky_2e_driver.hpp"
+#include "exachem/cc/ccsd/cd_ccsd_os_ann.hpp"
+#include "exachem/cc/ducc/ducc-t_ccsd.hpp"
+#include "exachem/cholesky/cholesky_2e_driver.hpp"
 
 #include <filesystem>
 namespace fs = std::filesystem;
 
 namespace exachem::cc::ducc {
-template<typename T>
-void DUCC_T_CCSD_Driver(ChemEnv& chem_env, ExecutionContext& ec, const TiledIndexSpace& MO,
-                        Tensor<T>& t1, Tensor<T>& t2, Tensor<T>& f1,
-                        cholesky_2e::V2Tensors<T>& v2tensors, size_t nactv, ExecutionHW ex_hw);
 
 void ducc_driver(ExecutionContext& ec, ChemEnv& chem_env) {
   using T = double;

diff --git a/exachem/cc/eom/eom.cmake b/exachem/cc/eom/eom.cmake
@@ -1,11 +1,16 @@
 
 include(TargetMacros)
 
-set(CC_EOM_SRCDIR ${CMAKE_CURRENT_SOURCE_DIR}/../exachem/cc/eom)
+set(CC_EOM_SRCDIR cc/eom)
 set(CC_EOM_SRCS
     ${CC_EOM_SRCDIR}/eomccsd_opt.cpp    
     ${CC_EOM_SRCDIR}/eomccsd_driver.cpp
     # ${CC_EOM_SRCDIR}/eomccsd.cpp
     # ${CC_EOM_SRCDIR}/eom_gradients.cpp
     )
 
+set(CC_EOM_INCLUDES
+    ${CC_EOM_SRCDIR}/eomccsd_opt.hpp
+    ${CC_EOM_SRCDIR}/eomguess_opt.hpp
+    )
+
diff --git a/exachem/cc/eom/eomccsd_driver.cpp b/exachem/cc/eom/eomccsd_driver.cpp
@@ -6,8 +6,8 @@
  * See LICENSE.txt for details
  */
 
-#include "cholesky/cholesky_2e_driver.hpp"
-#include "eomccsd_opt.hpp"
+#include "exachem/cc/eom/eomccsd_opt.hpp"
+#include "exachem/cholesky/cholesky_2e_driver.hpp"
 void exachem::cc::eom::eom_ccsd_driver(ExecutionContext& ec, ChemEnv& chem_env) {
   using T = double;
 

diff --git a/exachem/cc/eom/eomccsd_opt.cpp b/exachem/cc/eom/eomccsd_opt.cpp
@@ -6,7 +6,7 @@
  * See LICENSE.txt for details
  */
 
-#include "eomccsd_opt.hpp"
+#include "exachem/cc/eom/eomccsd_opt.hpp"
 
 #include <filesystem>
 namespace fs = std::filesystem;

diff --git a/exachem/cc/eom/eomccsd_opt.hpp b/exachem/cc/eom/eomccsd_opt.hpp
@@ -8,7 +8,7 @@
 
 #pragma once
 
-#include "eomguess_opt.hpp"
+#include "exachem/cc/eom/eomguess_opt.hpp"
 
 using namespace tamm;
 

diff --git a/exachem/cc/eom/eomguess_opt.hpp b/exachem/cc/eom/eomguess_opt.hpp
@@ -8,7 +8,7 @@
 
 #pragma once
 
-#include "cc/ccsd/cd_ccsd_os_ann.hpp"
+#include "exachem/cc/ccsd/cd_ccsd_os_ann.hpp"
 #include <algorithm>
 #include <complex>
 using namespace tamm;

diff --git a/exachem/cc/gfcc/gfcc.cmake b/exachem/cc/gfcc/gfcc.cmake
@@ -1,8 +1,11 @@
 
 include(TargetMacros)
 
-set(GFCC_SRCDIR ${CMAKE_CURRENT_SOURCE_DIR}/../exachem/cc/gfcc)
+set(GFCC_SRCDIR cc/gfcc)
 set(GFCC_SRCS
     ${GFCC_SRCDIR}/gfccsd_driver.cpp
     )
+set(GFCC_INCLUDES
+    ${GFCC_SRCDIR}/gfccsd.hpp
+    )
 
diff --git a/exachem/cc/gfcc/gfccsd.hpp b/exachem/cc/gfcc/gfccsd.hpp
@@ -0,0 +1,14 @@
+/*
+ * ExaChem: Open Source Exascale Computational Chemistry Software.
+ *
+ * Copyright 2023-2024 Pacific Northwest National Laboratory, Battelle Memorial Institute.
+ *
+ * See LICENSE.txt for details
+ */
+
+#pragma once
+#include "exachem/common/chemenv.hpp"
+
+namespace exachem::cc::gfcc {
+void gfccsd_driver(ExecutionContext& ec, ChemEnv& chem_env);
+};
diff --git a/exachem/cc/gfcc/gfccsd_driver.cpp b/exachem/cc/gfcc/gfccsd_driver.cpp
@@ -6,8 +6,8 @@
  * See LICENSE.txt for details
  */
 
-#include "cc/lambda/ccsd_lambda.hpp"
-#include "cholesky/cholesky_2e_driver.hpp"
+#include "exachem/cc/lambda/ccsd_lambda.hpp"
+#include "exachem/cholesky/cholesky_2e_driver.hpp"
 #include "gf_diis.hpp"
 #include "gf_guess.hpp"
 #include "gfccsd_ea.hpp"

diff --git a/exachem/cc/lambda/ccsd_lambda.cpp b/exachem/cc/lambda/ccsd_lambda.cpp
@@ -6,7 +6,7 @@
  * See LICENSE.txt for details
  */
 
-#include "ccsd_lambda.hpp"
+#include "exachem/cc/lambda/ccsd_lambda.hpp"
 
 void exachem::cc::ccsd_lambda::iteration_print_lambda(ChemEnv& chem_env, const ProcGroup& pg,
                                                       int iter, double residual, double time) {

diff --git a/exachem/cc/lambda/ccsd_lambda.hpp b/exachem/cc/lambda/ccsd_lambda.hpp
@@ -8,7 +8,7 @@
 
 #pragma once
 
-#include "cc/ccsd/cd_ccsd_os_ann.hpp"
+#include "exachem/cc/ccsd/cd_ccsd_os_ann.hpp"
 #include "exachem/scf/scf_main.hpp"
 
 using namespace tamm;