Merge pull request #402 from toxa81/develop

Mostly test of Davison solver
electronic-structure · Aug 7, 2019 · 923c020 · 923c020
2 parents 7c3b1a7 + e2cc788
commit 923c020
Show file tree

Hide file tree

Showing 20 changed files with 1,013 additions and 984 deletions.
diff --git a/VERSION b/VERSION
@@ -1 +1 @@
-6.3.0
+6.3.1
diff --git a/apps/tests/test_davidson.cpp b/apps/tests/test_davidson.cpp
@@ -38,8 +38,15 @@ void init_wf(K_point* kp__, Wave_functions& phi__, int num_bands__, int num_mag_
     }
 }
 
-void test_davidson(device_t pu__, double pw_cutoff__, double gk_cutoff__, int N__)
+void test_davidson(cmd_args const& args__)
 {
+    auto pu        = get_device_t(args__.value<std::string>("device", "CPU"));
+    auto pw_cutoff = args__.value<double>("pw_cutoff", 30);
+    auto gk_cutoff = args__.value<double>("gk_cutoff", 10);
+    auto N         = args__.value<int>("N", 1);
+    auto mpi_grid  = args__.value<std::vector<int>>("mpi_grid", {1, 1});
+    auto solver    = args__.value<std::string>("solver", "lapack");
+
     utils::timer t1("test_davidson|setup");
 
     /* create simulation context */
@@ -101,24 +108,28 @@ void test_davidson(device_t pu__, double pw_cutoff__, double gk_cutoff__, int N_
     /* lattice constant */
     double a{5};
     /* set lattice vectors */
-    ctx.unit_cell().set_lattice_vectors({{a * N__, 0, 0}, 
-                                         {0, a * N__, 0}, 
-                                         {0, 0, a * N__}});
+    ctx.unit_cell().set_lattice_vectors({{a * N, 0, 0},
+                                         {0, a * N, 0},
+                                         {0, 0, a * N}});
     /* add atoms */
-    double p = 1.0 / N__;
-    for (int i = 0; i < N__; i++) {
-        for (int j = 0; j < N__; j++) {
-            for (int k = 0; k < N__; k++) {
+    double p = 1.0 / N;
+    for (int i = 0; i < N; i++) {
+        for (int j = 0; j < N; j++) {
+            for (int k = 0; k < N; k++) {
                 ctx.unit_cell().add_atom("Cu", {i * p, j * p, k * p});
             }
         }
     }
 
     /* initialize the context */
     ctx.set_verbosity(1);
-    ctx.pw_cutoff(pw_cutoff__);
-    ctx.gk_cutoff(gk_cutoff__);
-    ctx.set_processing_unit(pu__);
+    ctx.pw_cutoff(pw_cutoff);
+    ctx.gk_cutoff(gk_cutoff);
+    ctx.set_processing_unit(pu);
+    ctx.set_mpi_grid_dims(mpi_grid);
+    ctx.gen_evp_solver_name(solver);
+    ctx.std_evp_solver_name(solver);
+
     t1.stop();
 
     ctx.set_verbosity(1);
@@ -145,8 +156,6 @@ void test_davidson(device_t pu__, double pw_cutoff__, double gk_cutoff__, int N_
         }
         init_wf(&kp, kp.spinor_wave_functions(), ctx.num_bands(), 0);
 
-
-
         Hamiltonian H(ctx, pot);
         H.prepare();
         Band(ctx).solve_pseudo_potential<double_complex>(kp, H);
@@ -159,8 +168,13 @@ void test_davidson(device_t pu__, double pw_cutoff__, double gk_cutoff__, int N_
         }
         std::sort(ekin.begin(), ekin.end());
 
-        for (int i = 0; i < ctx.num_bands(); i++) {
-            printf("%20.16f %20.16f %20.16e\n", ekin[i], kp.band_energy(i, 0), std::abs(ekin[i] - kp.band_energy(i, 0)));
+        if (Communicator::world().rank() == 0) {
+            double max_diff = 0;
+            for (int i = 0; i < ctx.num_bands(); i++) {
+                max_diff = std::max(max_diff, std::abs(ekin[i] - kp.band_energy(i, 0)));
+                //printf("%20.16f %20.16f %20.16e\n", ekin[i], kp.band_energy(i, 0), std::abs(ekin[i] - kp.band_energy(i, 0)));
+            }
+            printf("maximum eigen-value difference: %20.16e\n", max_diff);
         }
     }
 
@@ -232,7 +246,8 @@ int main(int argn, char** argv)
                                {"pw_cutoff=", "(double) plane-wave cutoff for density and potential"},
                                {"gk_cutoff=", "(double) plane-wave cutoff for wave-functions"},
                                {"N=", "(int) cell multiplicity"},
-                               {"mpi_grid=", "(int[2]) dimensions of the MPI grid for band diagonalization"}
+                               {"mpi_grid=", "(int[2]) dimensions of the MPI grid for band diagonalization"},
+                               {"solver=", "eigen-value solver"}
                               });
 
     if (args.exist("help")) {
@@ -241,14 +256,8 @@ int main(int argn, char** argv)
         return 0;
     }
 
-    auto pu        = get_device_t(args.value<std::string>("device", "CPU"));
-    auto pw_cutoff = args.value<double>("pw_cutoff", 30);
-    auto gk_cutoff = args.value<double>("gk_cutoff", 10);
-    auto N         = args.value<int>("N", 1);
-    auto mpi_grid  = args.value<std::vector<int>>("mpi_grid", {1, 1});
-
     sirius::initialize(1);
-    test_davidson(pu, pw_cutoff, gk_cutoff, N);
+    test_davidson(args);
     int rank = Communicator::world().rank();
     sirius::finalize();
     if (!rank) {

diff --git a/doc/doxygen.cfg b/doc/doxygen.cfg
@@ -38,7 +38,7 @@ PROJECT_NAME           = "SIRIUS"
 # could be handy for archiving the generated documentation or if some version
 # control system is used.
 
-PROJECT_NUMBER         = "6.3.0"
+PROJECT_NUMBER         = "6.3.1"
 
 # Using the PROJECT_BRIEF tag one can provide an optional one line description
 # for a project that appears at the top of each page and should give viewer a

diff --git a/make_version_hpp.py b/make_version_hpp.py
@@ -3,6 +3,12 @@
 import datetime
 import json
 import os
+import datetime
+
+now = datetime.datetime.now()
+
+# The SIRIUS releases are tagged with `vX.Y.Z` schema, where X is a major version,
+# Y is a minor version and Z is a revision.
 
 # Use github REST API to query the tags
 request_str = 'https://api.github.com/repos/electronic-structure/SIRIUS/tags'
@@ -91,20 +97,31 @@ def main():
     fname = sys.argv[1]  # path to VERSION file
 
     version_str = ""
+
+    major_version = -1
+    minor_version = -1
+    revision = -1
+
     # get version string from the file
     try:
         with open(sys.argv[1]) as vf:
             version_str = vf.readline().strip()
+            version = version_str.split('.')
+            major_version = int(version[0])
+            minor_version = int(version[1])
+            revision = int(version[2])
     except OSError:
         pass
     sha_str = get_sha(version_str, os.path.dirname(fname))
     branch_name = get_branch(sha_str, version_str)
 
     print("const char* const git_hash = \"%s\";" % sha_str)
     print("const char* const git_branchname = \"%s\";" % branch_name)
-    # print("const char* const build_date = \"%s\";"%(now.strftime("%a, %e %b %Y %H:%M:%S")))
+    #print("const char* const build_date = \"%s\";"%(now.strftime("%a, %e %b %Y %H:%M:%S")))
+    print("const int major_version = %i;" % major_version)
+    print("const int minor_version = %i;" % minor_version);
+    print("const int revision      = %i;" % revision);
     print("#endif")
 
-
 if __name__ == "__main__":
     main()
diff --git a/src/Band/diag_full_potential.cpp b/src/Band/diag_full_potential.cpp
@@ -425,6 +425,9 @@ void Band::diag_full_potential_first_variation_davidson(K_point& kp__, Hamiltoni
             o_diag(j, ispn) = o_diag1[j];
         }
     }
+    if (ctx_.processing_unit() == device_t::GPU) {
+        o_diag.allocate(memory_t::device).copy_to(memory_t::device);
+    }
 
     /* short notation for number of target wave-functions */
     int num_bands = ctx_.num_fv_states();

diff --git a/src/Band/diag_pseudo_potential.cpp b/src/Band/diag_pseudo_potential.cpp
@@ -374,6 +374,10 @@ Band::diag_pseudo_potential_davidson(K_point* kp__, Hamiltonian& H__) const
         }
     }
 
+    if (ctx_.processing_unit() == device_t::GPU) {
+        o_diag.allocate(memory_t::device).copy_to(memory_t::device);
+    }
+
     if (ctx_.control().print_checksum_) {
         auto cs1 = h_diag.checksum();
         auto cs2 = o_diag.checksum();
@@ -798,6 +802,10 @@ Band::diag_S_davidson(K_point& kp__, Hamiltonian& H__) const
             o_diag1(ig, ispn) = 1.0;
         }
     }
+    if (ctx_.processing_unit() == device_t::GPU) {
+        o_diag.allocate(memory_t::device).copy_to(memory_t::device);
+        o_diag1.allocate(memory_t::device).copy_to(memory_t::device);
+    }
 
     auto& std_solver = ctx_.std_evp_solver();
 

diff --git a/src/Band/residuals.cpp b/src/Band/residuals.cpp
@@ -231,6 +231,9 @@ residuals(memory_t mem_type__, linalg_t la_type__, int ispn__, int N__, int num_
             }
         }
     } else { /* compute all residuals first */
+        if (is_device_memory(mem_type__)) {
+            eval__.allocate(memory_t::device).copy_to(memory_t::device);
+        }
         evec_ptr = &evec__;
         eval_ptr = &eval__;
         n = num_bands__;