[latt] chi0 bubble with two separate gfs

Author: HugoStrand

c++/triqs_tprf/lattice/chi_imtime.cpp

@@ -35,8 +35,11 @@ namespace triqs_tprf {
 // ----------------------------------------------------
 // chi0 bubble in DLR imaginary time
 
-chi_Dtr_t chi0_tr_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
+chi_Dtr_t chi0_tr_from_grt_PH(g_Dtr_cvt g_tr, g_Dtr_cvt g_bwd_tr, bool symmetrize) {
 
+  assert( g_tr.mesh() == g_bwd_tr.mesh() );
+  assert( g_tr.target() == g_bwd_tr.target() );
+  
   auto _ = all_t{};
 
   auto tmesh = std::get<0>(g_tr.mesh());
@@ -64,7 +67,7 @@ chi_Dtr_t chi0_tr_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
 #pragma omp critical
     {
       g_pr_t = g_tr[_, r];
-      g_mr_t = g_tr(_, -r);
+      g_mr_t = g_bwd_tr(_, -r);
     }
 
     auto g_pr_c = make_gf_dlr(g_pr_t);
@@ -82,11 +85,18 @@ chi_Dtr_t chi0_tr_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
   return chi0_tr;
 }
 
+chi_Dtr_t chi0_tr_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
+  return chi0_tr_from_grt_PH(g_tr, g_tr, symmetrize);
+}
+    
 // ----------------------------------------------------
 // chi0 bubble in DLR imaginary time
 // -- specialization for w=0 (static bubble susceptibility)
 
-chi_wr_t chi0_w0r_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
+chi_wr_t chi0_w0r_from_grt_PH(g_Dtr_cvt g_tr, g_Dtr_cvt g_bwd_tr, bool symmetrize) {
+
+  assert( g_tr.mesh() == g_bwd_tr.mesh() );
+  assert( g_tr.target() == g_bwd_tr.target() );
 
   auto _ = all_t{};
 
@@ -117,7 +127,7 @@ chi_wr_t chi0_w0r_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
 #pragma omp critical
     {
       g_pr_t = g_tr[_, r];
-      g_mr_t = g_tr(_, -r);
+      g_mr_t = g_bwd_tr(_, -r);
     }
 
     auto g_pr_c = make_gf_dlr(g_pr_t);
@@ -137,6 +147,9 @@ chi_wr_t chi0_w0r_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
   return chi0_w0r;
 }
 
+chi_wr_t chi0_w0r_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize) {
+  return chi0_w0r_from_grt_PH(g_tr, g_tr, symmetrize);
+}
 
 target_value_t<chi_t_t>::regular_type integrate_dlr_tau(chi_Dt_cvt chi_t) {
 
@@ -156,7 +169,10 @@ target_value_t<chi_t_t>::regular_type integrate_dlr_tau(chi_Dt_cvt chi_t) {
 // ----------------------------------------------------
 // chi0 bubble in imaginary time
 
-chi_tr_t chi0_tr_from_grt_PH(g_tr_cvt g_tr) {
+chi_tr_t chi0_tr_from_grt_PH(g_tr_cvt g_tr, g_tr_cvt g_bwd_tr) {
+
+  assert( g_tr.mesh() == g_bwd_tr.mesh() );
+  assert( g_tr.target() == g_bwd_tr.target() );
 
   auto _ = all_t{};
 
@@ -192,7 +208,7 @@ chi_tr_t chi0_tr_from_grt_PH(g_tr_cvt g_tr) {
 #pragma omp critical
     {
       g_pr_t = g_tr[_, r];
-      g_mr_t = g_tr(_, -r);
+      g_mr_t = g_bwd_tr(_, -r);
     }
 
     for (auto t : tmesh) chi0_t[t](a, b, c, d) << g_pr_t(t)(d, a) * g_mr_t(beta - t)(b, c);
@@ -206,8 +222,15 @@ chi_tr_t chi0_tr_from_grt_PH(g_tr_cvt g_tr) {
   return chi0_tr;
 }
 
+chi_tr_t chi0_tr_from_grt_PH(g_tr_cvt g_tr) {
+  return chi0_tr_from_grt_PH(g_tr, g_tr);
+}
+
 // -- memory optimized version for smaller nw 
-chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, int nw=1) {
+chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, g_tr_cvt g_bwd_tr, int nw=1) {
+
+  assert( g_tr.mesh() == g_bwd_tr.mesh() );
+  assert( g_tr.target() == g_bwd_tr.target() );
 
   auto _ = all_t{};
 
@@ -236,7 +259,7 @@ chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, int nw=1) {
 #pragma omp critical
     {
       g_pr_t = g_tr[_, r];
-      g_mr_t = g_tr(_, -r);
+      g_mr_t = g_bwd_tr(_, -r);
     }
 
     for (auto t : tmesh) chi0_t[t](a, b, c, d) << g_pr_t(t)(d, a) * g_mr_t(beta - t)(b, c);
@@ -250,10 +273,17 @@ chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, int nw=1) {
 
   chi0_wr = mpi::all_reduce(chi0_wr);
   return chi0_wr;
+}
+
+chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, int nw=1) {
+  return chi0_wr_from_grt_PH(g_tr, g_tr, nw);
 }  
 
 // -- optimized version for w=0
-chi_wr_t chi0_w0r_from_grt_PH(g_tr_cvt g_tr) {
+chi_wr_t chi0_w0r_from_grt_PH(g_tr_cvt g_tr, g_tr_cvt g_bwd_tr) {
+
+  assert( g_tr.mesh() == g_bwd_tr.mesh() );
+  assert( g_tr.target() == g_bwd_tr.target() );
 
   auto _ = all_t{};
 
@@ -283,7 +313,7 @@ chi_wr_t chi0_w0r_from_grt_PH(g_tr_cvt g_tr) {
 #pragma omp critical
     {
       g_pr_t = g_tr[_, r];
-      g_mr_t = g_tr(_, -r);
+      g_mr_t = g_bwd_tr(_, -r);
     }
 
     for (auto t : tmesh) chi0_t[t](a, b, c, d) << g_pr_t(t)(d, a) * g_mr_t(beta - t)(b, c);
@@ -298,6 +328,10 @@ chi_wr_t chi0_w0r_from_grt_PH(g_tr_cvt g_tr) {
   return chi0_wr;
 }  
 
+chi_wr_t chi0_w0r_from_grt_PH(g_tr_cvt g_tr) {
+  return chi0_w0r_from_grt_PH(g_tr, g_tr);
+}
+  
 target_value_t<chi_t_t>::regular_type chi_trapz_tau(chi_t_cvt chi_t) {
 
   auto tmesh = chi_t.mesh();

c++/triqs_tprf/lattice/chi_imtime.hpp

@@ -36,8 +36,11 @@ namespace triqs_tprf {
   @return Generalized susceptibility :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\tau, \mathbf{r})` in imaginary time and real-space.
  */
 chi_tr_t chi0_tr_from_grt_PH(g_tr_cvt g_tr);
+chi_tr_t chi0_tr_from_grt_PH(g_tr_cvt g_tr, g_tr_cvt g_bwd_tr);
 chi_Dtr_t chi0_tr_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize=false);
+chi_Dtr_t chi0_tr_from_grt_PH(g_Dtr_cvt g_tr, g_Dtr_cvt g_bwd_tr, bool symmetrize=false);
 chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, int nw);
+chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, g_tr_cvt g_bwd_tr, int nw);
 
 /** Generalized susceptibility zero imaginary frequency bubble in the particle-hole channel :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\omega=0, \mathbf{r})`
 
@@ -52,7 +55,9 @@ chi_wr_t chi0_wr_from_grt_PH(g_tr_cvt g_tr, int nw);
   @return Generalized susceptibility :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\mathbf{r})` in real-space.
  */
 chi_wr_t chi0_w0r_from_grt_PH(g_tr_cvt g_tr);
+chi_wr_t chi0_w0r_from_grt_PH(g_tr_cvt g_tr, g_tr_cvt g_bwd_tr);
 chi_wr_t chi0_w0r_from_grt_PH(g_Dtr_cvt g_tr, bool symmetrize=false);
+chi_wr_t chi0_w0r_from_grt_PH(g_Dtr_cvt g_tr, g_Dtr_cvt g_bwd_tr, bool symmetrize=false);
 
 /** Static susceptibility calculation :math:`\chi_{\bar{a}b\bar{c}d}(\omega=0, \mathbf{r})`
    

python/triqs_tprf/lattice_desc.py

@@ -1345,7 +1345,11 @@
 out
      Generalized susceptibility :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\tau, \mathbf{r})` in imaginary time and real-space.""")
 
+module.add_function ("triqs_tprf::chi_tr_t triqs_tprf::chi0_tr_from_grt_PH (triqs_tprf::g_tr_cvt g_tr, triqs_tprf::g_tr_cvt g_bwd_tr)")
+
 module.add_function ("triqs_tprf::chi_Dtr_t triqs_tprf::chi0_tr_from_grt_PH (triqs_tprf::g_Dtr_cvt g_tr, bool symmetrize=false)")
+
+module.add_function ("triqs_tprf::chi_Dtr_t triqs_tprf::chi0_tr_from_grt_PH (triqs_tprf::g_Dtr_cvt g_tr, triqs_tprf::g_Dtr_cvt g_bwd_tr, bool symmetrize=false)")
 
 module.add_function ("std::tuple<triqs_tprf::g_Tk_t, triqs_tprf::g_Tk_t> triqs_tprf::g0_Tk_les_gtr_from_e_k(triqs_tprf::e_k_cvt e_k, triqs::mesh::retime Tmesh, double beta)")
 
@@ -1372,6 +1376,8 @@
 
 module.add_function ("triqs_tprf::chi_wr_t triqs_tprf::chi0_wr_from_grt_PH (triqs_tprf::g_tr_cvt g_tr, int nw)", doc = r"""""")
 
+module.add_function ("triqs_tprf::chi_wr_t triqs_tprf::chi0_wr_from_grt_PH (triqs_tprf::g_tr_cvt g_tr, triqs_tprf::g_tr_cvt g_bwd_tr, int nw)", doc = r"""""")
+
 module.add_function ("triqs_tprf::chi_wr_t triqs_tprf::chi0_w0r_from_grt_PH (triqs_tprf::g_tr_cvt g_tr)", doc = r"""Generalized susceptibility zero imaginary frequency bubble in the particle-hole channel :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\omega=0, \mathbf{r})`
 
   Computes
@@ -1391,6 +1397,8 @@
 out
      Generalized susceptibility :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\mathbf{r})` in real-space.""")
 
+module.add_function ("triqs_tprf::chi_wr_t triqs_tprf::chi0_w0r_from_grt_PH (triqs_tprf::g_tr_cvt g_tr, triqs_tprf::g_tr_cvt g_bwd_tr)")
+
 module.add_function ("triqs_tprf::chi_wr_t triqs_tprf::chi0_w0r_from_grt_PH (triqs_tprf::g_Dtr_cvt g_tr, bool symmetrize=false)", doc = r"""Generalized susceptibility zero imaginary frequency bubble in the particle-hole channel :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\omega=0, \mathbf{r})` using analytic integration of DLR basis functions in imaginary time.
 
   Computes
@@ -1410,6 +1418,8 @@
 out
      Generalized susceptibility :math:`\chi^{(0)}_{\bar{a}b\bar{c}d}(\mathbf{r})` in real-space.""")
 
+module.add_function ("triqs_tprf::chi_wr_t triqs_tprf::chi0_w0r_from_grt_PH (triqs_tprf::g_Dtr_cvt g_tr, triqs_tprf::g_Dtr_cvt g_bwd_tr, bool symmetrize=false)")
+
 module.add_function ("triqs_tprf::chi_wr_t triqs_tprf::chi_w0r_from_chi_tr (triqs_tprf::chi_tr_cvt chi_tr)", doc = r"""Static susceptibility calculation :math:`\chi_{\bar{a}b\bar{c}d}(\omega=0, \mathbf{r})`
 
   Explicit calculation of the static, zero frequency response, by 2nd order trapetzoidal