compilation from y6 add new files and upate make

.gitignore

@@ -13,3 +13,4 @@ controllers/options/options_driver.c
 controllers/defaults/DEFAULTS_driver.F
 services/controllers/SERVICES_setup.F
 services/units/UNITS_defaults.F
+tests/

compile/compile_me.mk

@@ -0,0 +1,14 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2025 The Yambo Team
+#
+# Authors (see AUTHORS file for details): MN
+#
+# Co-Authors (see AUTHORS file for details): RR AM
+# LetzElPhC ep plugin - yambo build system stub
+# Integration handled via SERVICES_LIBS in libraries.mk
+#
+ifneq (,$(findstring yambo_ep,$(MAKECMDGOALS)))
+ Y_PRECMP= -D_Y6_LETZ
+endif

compile/goals.mk

@@ -0,0 +1,9 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2025 The Yambo Team
+#
+# Authors (see AUTHORS file for details): AM MN RR
+#
+
+.PHONY: lelphc clean_lelphc

compile/headers_and_libs.mk

@@ -0,0 +1,15 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2025 The Yambo Team
+#
+# Authors (see AUTHORS file for details): RR AM
+#
+# LetzElPhC ep plugin - extra include paths for the vendored C source.
+# C files under plugins/ep/services/<sub>/*.c use relative includes
+# like "common/dtypes.h", so the plugin services root must be on the
+# include path.
+#
+iheaders        += $(IFLAG)$(srcdir)/plugins/letz/services
+include_headers += $(IFLAG)$(srcdir)/plugins/letz/services
+llibs           += -lcblas

compile/help.mk

@@ -0,0 +1,16 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2025 The Yambo Team
+#
+# Authors (see AUTHORS file for details): RR AM
+#
+# Help blurb for the ep (LetzElPhC) plugin, called from
+# compile/global/functions/help.mk when plugins/ep.pulled is present.
+#
+define ep_help
+ $(ECHO)  " ep   plugin =  LetzElPhC electron-phonon coupling plugin";\
+ $(ECHO)  "                Trigger: yambo -collisions ep";\
+ $(ECHO)  "                Source: plugins/ep/services/, integration: packages/el-ph/";\
+ $(ECHO)
+endef

compile/libraries.mk

@@ -9,8 +9,31 @@ ifeq ($(wildcard compile/global/defs.mk),compile/global/defs.mk)
   include compile/defs.mk
 endif
 #
-EP_S1= [Sep,nonloc] [Sep,io/ezxml] [Sep,parser/inih] [Sep,io] 
-EP_S2= [Sep,io/qe] [Sep,common] [Sep,dvloc] [Sep,elph] [Sep,wfc] [Sep,symmetries] [Sep,fft]
-EP_S3= [Sep,common/cwalk] [Sep,preprocessor] [Sep,interpolation] [Sep,common/ELPH_hash_map] [Sep,phonon] [Sep,common/kdtree] [Sep,parser]
+# Library link order is INTRINSIC to LetzElPhC's dependency.
+# Static linker is left-to-right: symbol-users before symbol-providers.
 #
-SERVICES_LIBS += ${EP_S1} ${EP_S2} ${EP_S3}
+# Dependency tiers (each tier depends only on equal/lower tiers):
+#   T6 drivers      : interpolation, elph
+#   T5 QE I/O       : io/qe
+#   T4 main I/O     : io
+#   T3 kernels+pp   : dvloc, symmetries, nonloc, preprocessor
+#   T2 primitives   : fft, parser, phonon, wfc
+#   T1 base+vendors : common, common/kdtree, io/ezxml, common/ELPH_hash_map,
+#                     parser/inih, common/cwalk
+#
+# elph (T5) hosts the Fortran-to-C ABI boundary (ep_f2c_bridge.c):
+#   elph_driver_f2c / elph_driver_cb_f2c / elph_driver_cb2_f2c
+# These are the ONLY entry points yambo_ep calls into LetzElPhC.
+#
+# Order generated by check_dep.py topological sort (most-dependent first).
+#
+EP_S1= [Sletz,interpolation] 
+EP_S2= [Sletz,io/qe] [Sletz,common/ELPH_hash_map] [Sletz,common] [Sletz,symmetries] [Sletz,nonloc] 
+EP_S3= [Sletz,dvloc] [Sletz,io] [Sletz,io/ezxml]
+EP_S4= [Sletz,wfc] [Sletz,fft] [Sletz,dvloc] [Sletz,common/cwalk] [Sletz,preprocessor]
+EP_S5= [Sletz,phonon] [Sletz,parser/inih] [Sletz,parser]
+EP_S6= [Sletz,common/kdtree] [Sletz,elph]
+#
+ifneq (,$(filter yambo_ep ypp_ep,$(MAKECMDGOALS)))
+  SERVICES_LIBS += ${EP_S1} ${EP_S2} ${EP_S3} ${EP_S4} ${EP_S5} ${EP_S6}
+endif

compile/targets.mk

@@ -0,0 +1,12 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2025 The Yambo Team
+#
+# Authors (see AUTHORS file for details): AM MN RR
+#
+lelphc:
+	$(MAKE) -C $(srcdir)/plugins/letz/services
+
+clean_lelphc:
+	-$(MAKE) -C $(srcdir)/plugins/letz/services clean

info/compilation.info

@@ -0,0 +1,7 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2026 The Yambo Team
+#
+# Authors (see AUTHORS file for details): AM RR
+#

info/intro.info

@@ -0,0 +1,8 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2026 The Yambo Team
+#
+# Authors (see AUTHORS file for details): AM RR
+#
+ [letz-plugin] This plugin connects Yambo with the LetzElPhC code

services/Makefile

@@ -4,12 +4,15 @@ TARGET 		 :=  lelphc
 
 #### make start here
 
-SUBDIR = nonloc io/ezxml parser/inih io \
-		 io/qe common dvloc elph wfc \
-		 symmetries fft common/cwalk \
-		 preprocessor interpolation \
-		 common/ELPH_hash_map phonon \
-		 common/kdtree parser
+# SUBDIR order mirrors the link-tier (T0 base → T5 drivers).
+# For library use, compile/libraries.mk enforces the same tier ordering.
+SUBDIR = common common/cwalk common/ELPH_hash_map common/kdtree \
+         io/ezxml parser/inih \
+         wfc fft phonon parser \
+         dvloc nonloc symmetries preprocessor \
+         io \
+         io/qe \
+         elph interpolation
 
 .SUFFIXES :
 

services/common/dtypes.h

@@ -56,6 +56,8 @@ struct calc_details
     // name of the input file.
     // can be elph input or DFT-Phonon input
     // base on calc_type
+    char ph_save_dir[512];
+    // phonon save directory path for QE preprocessor
 };
 
 struct symmetry
@@ -141,7 +143,9 @@ struct Lattice
     // array of symmetries (operated on cartisian coordinates)
     bool is_soc_present;
     // system has soc if true else false
-    // -------------------------------------------------------
+    // Yambo parallel workload
+    int *K_par;
+    int NK_par;
 };
 
 struct Phonon
@@ -178,6 +182,9 @@ struct Phonon
     // (natom,3,3,3)
     // Quadrapole tensor. for now not used is kept to NULL.
     // -------------------------------------------------------
+    // Yambo parallel workload
+    int *Q_par;
+    int NQ_par;
 };
 
 struct Vloc_table

services/common/free_dtypes.c

@@ -5,7 +5,6 @@
 
 #include "dtypes.h"
 #include "elphC.h"
-#include "nonloc/fcoeff.h"
 
 void free_wfc_type(struct WFC* Wfc)
 {
@@ -109,33 +108,4 @@ void free_local_pseudo_type(struct local_pseudo* lpseudo)
     lpseudo->rab_grid = NULL;
 
     return;
-}
-
-void free_Pseudo_type(struct Pseudo* pseudo)
-{
-    if (!pseudo)
-    {
-        return;
-    }
-
-    free_f_Coeff(pseudo);
-    free(pseudo->fCoeff);
-    free_Vloc_table_type(pseudo->vloc_table);
-    free(pseudo->Fsign);
-    free(pseudo->PP_table);
-
-    if (pseudo->loc_pseudo)
-    {
-        for (ND_int itype = 0; itype < pseudo->ntype; ++itype)
-        {
-            free_local_pseudo_type(pseudo->loc_pseudo + itype);
-        }
-    }
-    free(pseudo->loc_pseudo);
-
-    pseudo->loc_pseudo = NULL;
-    pseudo->PP_table = NULL;
-    pseudo->Fsign = NULL;
-    pseudo->fCoeff = NULL;
-    return;
-}
+}

services/common/free_dtypes.h

@@ -6,5 +6,4 @@ void free_lattice_type(struct Lattice* lattice);
 void free_phonon_type(struct Phonon* phonon);
 void free_Vloc_table_type(struct Vloc_table* vloc_tab);
 void free_local_pseudo_type(struct local_pseudo* lpseudo);
-void free_Pseudo_type(struct Pseudo* pseudo);
-void free_wfc_type(struct WFC* wfc);
+void free_wfc_type(struct WFC* wfc);

services/common/parallel.c

@@ -9,6 +9,7 @@ This file contains function which distributes cpus
 #include "dtypes.h"
 #include "elphC.h"
 #include "error.h"
+#include <stdio.h>
 
 /*get block size and starting idx of dimension that is distrbuted amoung cpus*/
 ND_int get_mpi_local_size_idx(const ND_int n, ND_int* start_idx, MPI_Comm Comm)

services/common/print_info.c

@@ -12,18 +12,25 @@
 
 #include "dtypes.h"
 
+static FILE* elph_log_fp = NULL;
+
+void elph_set_log_file(FILE* fp) { elph_log_fp = fp; }
+
+FILE* elph_get_log_file(void) { return elph_log_fp ? elph_log_fp : stdout; }
+
 void print_info_msg(int mpi_rank, const char* fmt, ...)
 {
     if (mpi_rank)
     {
         return;
     }
+    FILE* out = elph_get_log_file();
     va_list args;
     va_start(args, fmt);
-    vfprintf(stdout, fmt, args);
+    vfprintf(out, fmt, args);
     va_end(args);
-    fprintf(stdout, "\n");
-    fflush(stdout);
+    fprintf(out, "\n");
+    fflush(out);
 }
 
 void print_input_info(const char* save_dir, const char* ph_save_dir,

services/common/print_info.h

@@ -8,6 +8,9 @@ void print_ELPH_logo(int mpi_rank, FILE* output);
 
 void print_info_msg(int mpi_rank, const char* fmt, ...);
 
+void  elph_set_log_file(FILE* fp);
+FILE* elph_get_log_file(void);
+
 void print_input_info(const char* save_dir, const char* ph_save_dir,
                       const char* kernel, const bool kminusq,
                       const enum ELPH_dft_code dft_code,

services/elph.h

@@ -0,0 +1,68 @@
+#pragma once
+#include <mpi.h>
+#include <stdbool.h>
+
+#include "common/dtypes.h"
+#include "elphC.h"
+
+/*
+ * Per-(iq_BZ, ik_BZ) fill callback for yambo COLL integration.
+ * Called once per BZ (q,k) pair on commK_rank==0 processes.
+ *   iq_BZ, ik_BZ : 0-based BZ indices
+ *   data          : ELPH_cmplx buffer, C row-major (nmodes, nspin, nbnds, nbnds)
+ *   nq..nb_start  : full-BZ dimensions (constant across calls); nb_start is 1-based
+ */
+typedef void (*elph_fill_fn)(int iq_BZ, int ik_BZ,
+                              const void* data,
+                              int nq, int nk, int nmodes, int nspin,
+                              int nbnds, int nb_start);
+
+/*
+ * Callback for dV_q^nu(G) in reciprocal space, called once per iBZ q-point
+ * from commK rank 0.
+ *   iq_iBZ   : 0-based global iBZ q-point index
+ *   dVG      : C row-major (nmodes, nmag, nfft_x, nfft_y, nfft_z) after forward FFT
+ *   ph_freqs : phonon frequencies omega_ph[nmodes] in Hartree (ELPH_float*)
+ *   nq_iBZ   : total number of iBZ q-points
+ */
+typedef void (*elph_dvG_fill_fn)(int iq_iBZ,
+                                  const void* dVG,
+                                  const void* ph_freqs,
+                                  int nq_iBZ, int nmodes, int nmag,
+                                  int nfft_x, int nfft_y, int nfft_z);
+
+void elph_driver(const char* ELPH_input_file, enum ELPH_dft_code dft_code,
+                 MPI_Comm comm_world);
+
+/* Callback-enabled variant: skips ndb.elph; calls fill_fn per (q,k) instead. */
+void elph_driver_cb(const char* ELPH_input_file, enum ELPH_dft_code dft_code,
+                    MPI_Comm comm_world, elph_fill_fn fill_fn);
+
+/*
+ * Extended callback variant: like elph_driver_cb plus calls dvG_fill_fn once per
+ * iBZ q-point with the full dV_q^nu(G) potential in reciprocal space.
+ * Either callback may be NULL to skip that output.
+ */
+void elph_driver_cb2(const char* ELPH_input_file, enum ELPH_dft_code dft_code,
+                     MPI_Comm comm_world, elph_fill_fn fill_fn,
+                     elph_dvG_fill_fn dvG_fill_fn);
+
+void compute_and_write_elphq(struct WFC* wfcs, struct Lattice* lattice,
+                             struct Pseudo* pseudo, struct Phonon* phonon,
+                             const ND_int iqpt, ELPH_cmplx* eigVec,
+                             ELPH_cmplx* dVscfq, const int ncid_elph,
+                             const int varid_elph, const int ncid_dmat,
+                             const int varid_dmat, const bool non_loc,
+                             const bool kminusq,
+                             const struct ELPH_MPI_Comms* Comm,
+                             elph_fill_fn fill_fn);
+
+void compute_and_write_dmats(const char* file_name, const struct WFC* wfcs,
+                             const struct Lattice* lattice,
+                             const ND_int nph_sym,
+                             const struct symmetry* sym_data,
+                             const struct ELPH_MPI_Comms* Comm);
+
+void init_kernel(struct kernel_info* kernel);
+
+void set_kernel(const char* kernel_str, struct kernel_info* kernel);

services/elph/.objects

@@ -1 +1,2 @@
-objs = set_kernel.o elph_driver.o compute_elph_matq.o compute_dmats.o 
+objs = elph_driver_cb.o set_kernel.o elph_driver.o ep_f2c_bridge.o dvG_utils.o compute_elph_matq.o compute_dmats.o \
+       elph_driver_cb2.o 

services/elph/compute_dmats.c

@@ -94,10 +94,16 @@ void compute_and_write_dmats(const char* file_name, const struct WFC* wfcs,
     struct progress_bar pbar[1];
     start_progressbar(pbar, Comm->commW_rank, ndmats);
 
-    for (ND_int idmat = 0; idmat < ndmats; ++idmat)
+    for (ND_int i_par = 0; i_par < lattice->NK_par; ++i_par)
     {
-        ND_int isym = (idmat + dmat_shift) / nk_totalBZ;
-        ND_int ikBZ = (idmat + dmat_shift) % nk_totalBZ;
+
+      ND_int ikBZ=lattice->K_par[i_par];
+
+      for (ND_int isym = 0; isym < nph_sym; ++isym)
+      {
+
+        //ND_int isym = (idmat + dmat_shift) / nk_totalBZ;
+        //ND_int ikBZ = (idmat + dmat_shift) % nk_totalBZ;
 
         startp[0] = isym;
         startp[1] = ikBZ;
@@ -116,8 +122,9 @@ void compute_and_write_dmats(const char* file_name, const struct WFC* wfcs,
             }
         }
 
-        // update the progress bar
-        print_progressbar(pbar);
+      }
+      // update the progress bar
+      print_progressbar(pbar);
     }
     if (Comm->commK_rank == 0)
     {