New tag BORNSYM to swith on/off the symmetrization of Born effective …

…charges
ttadano · Jan 28, 2018 · 8f9e82b · 8f9e82b
1 parent 352f69e
commit 8f9e82b
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Showing 3 changed files with 15 additions and 6 deletions.
diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp
@@ -36,6 +36,7 @@ using namespace PHON_NS;
 Dynamical::Dynamical(PHON *phon): Pointers(phon)
 {
     index_bconnect = nullptr;
+    symmetrize_borncharge = 0;
 }
 
 Dynamical::~Dynamical()
@@ -121,7 +122,7 @@ void Dynamical::setup_dynamical(std::string mode)
     if (nonanalytic) {
         memory->allocate(borncharge, system->natmin, 3, 3);
 
-        if (mympi->my_rank == 0) load_born();
+        if (mympi->my_rank == 0) load_born(symmetrize_borncharge);
 
         MPI_Bcast(&dielec[0][0], 9, MPI_DOUBLE, 0, MPI_COMM_WORLD);
         MPI_Bcast(&borncharge[0][0][0], 9 * system->natmin, MPI_DOUBLE, 0, MPI_COMM_WORLD);
@@ -817,7 +818,7 @@ void Dynamical::modify_eigenvectors()
 }
 
 
-void Dynamical::load_born()
+void Dynamical::load_born(const unsigned int flag_symmborn)
 {
     // Read the dielectric tensor and born effective charges from file_born
 
@@ -892,7 +893,7 @@ void Dynamical::load_born()
     if (res > eps10) {
         std::cout << std::endl;
         std::cout << "  WARNING: Born effective charges do not satisfy the acoustic sum rule." << std::endl;
-        std::cout << "           The born effective charges are modified to follow the ASR." << std::endl;
+        std::cout << "           The born effective charges are modified to satisfy the ASR." << std::endl;
 
         for (i = 0; i < system->natmin; ++i) {
             for (j = 0; j < 3; ++j) {
@@ -903,6 +904,8 @@ void Dynamical::load_born()
         }
     }
 
+    if (flag_symmborn) {
+
     // Symmetrize Born effective charges. Necessary to avoid the violation of ASR 
     // particularly for NONANALYTIC=3 (Ewald summation).
 
@@ -991,6 +994,7 @@ void Dynamical::load_born()
             }
         }
     }
+    }
     std::cout << std::scientific;
 }
 

diff --git a/anphon/dynamical.h b/anphon/dynamical.h
@@ -51,6 +51,7 @@ namespace PHON_NS
         unsigned int neval;
         bool eigenvectors;
         bool print_eigenvectors;
+        unsigned int symmetrize_borncharge;
         unsigned int nonanalytic;
         bool participation_ratio;
         unsigned int band_connection;
@@ -98,7 +99,7 @@ namespace PHON_NS
 
     private:
 
-        void load_born();
+        void load_born(const unsigned int);
 
         void prepare_mindist_list(std::vector<int> **);
         void calc_atomic_participation_ratio(std::complex<double> *, double *);

diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp
@@ -120,6 +120,7 @@ void Input::parse_general_vars()
     bool selenergy_offdiagonal;
     bool update_fc2;
     bool classical;
+    unsigned int bornsym;
     unsigned int band_connection;
 
     struct stat st;
@@ -129,7 +130,7 @@ void Input::parse_general_vars()
     std::string str_tmp;
     std::string str_allowed_list = "PREFIX MODE NSYM TOLERANCE PRINTSYM FCSXML FC2XML TMIN TMAX DT \
                                    NBANDS NONANALYTIC BORNINFO NA_SIGMA ISMEAR EPSILON EMIN EMAX DELTA_E \
-                                   RESTART TREVSYM NKD KD MASS TRISYM PREC_EWALD CLASSICAL BCONNECT";
+                                   RESTART TREVSYM NKD KD MASS TRISYM PREC_EWALD CLASSICAL BCONNECT BORNSYM";
     std::string str_no_defaults = "PREFIX MODE FCSXML NKD KD MASS";
     std::vector<std::string> no_defaults;
     std::vector<std::string> kdname_v, masskd_v;
@@ -209,6 +210,7 @@ void Input::parse_general_vars()
     use_triplet_symmetry = true;
     classical = false;
     band_connection = 0;
+    bornsym = 0;
 
     prec_ewald = 1.0e-12;
 
@@ -257,8 +259,9 @@ void Input::parse_general_vars()
     assign_val(classical, "CLASSICAL", general_var_dict);
     assign_val(band_connection, "BCONNECT", general_var_dict);
     assign_val(use_triplet_symmetry, "TRISYM", general_var_dict);
+    assign_val(bornsym, "BORNSYM", general_var_dict);
 
-    if (band_connection < 0 || band_connection > 2) {
+    if (band_connection > 2) {
         error->exit("parse_general_vars", "BCONNECT-tag can take 0, 1, or 2.");
     }
 
@@ -318,6 +321,7 @@ void Input::parse_general_vars()
 
     dynamical->nonanalytic = nonanalytic;
     dynamical->na_sigma = na_sigma;
+    dynamical->symmetrize_borncharge = bornsym;
     writes->nbands = nbands;
     dynamical->file_born = borninfo;
     dynamical->band_connection = band_connection;