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 +1,12 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2025 The Yambo Team
+#
+# Authors (see AUTHORS file for details): AM MN
+#
+#
+# Co-Authors (see AUTHORS file for details): RR
+# LetzElPhC ep plugin - yambo build system stub
+# Integration handled via SERVICES_LIBS in libraries.mk
+#

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 +1,14 @@
+#
+# 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/ep/services
+include_headers += $(IFLAG)$(srcdir)/plugins/ep/services

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/targets.mk

@@ -0,0 +1,17 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2025 The Yambo Team
+#
+# Authors (see AUTHORS file for details): AM MN RR
+#
+# Build the standalone lelphc binary from  LetzElPhC C source.
+# Requires yambo to have been configured first (config/setup must exist).
+# Usage: make lelphc          -> builds plugins/ep/services/lelphc
+#        make clean_lelphc    -> cleans the standalone build
+
+lelphc:
+	$(MAKE) -C $(srcdir)/plugins/ep/services
+
+clean_lelphc:
+	-$(MAKE) -C $(srcdir)/plugins/ep/services clean

services/Makefile

@@ -1,45 +1,49 @@
-include make.inc
-
-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
-
-.SUFFIXES :
-
-INCS = $(wildcard *.h $(foreach fd, $(SUBDIR), $(fd)/*.h))
-SRCS = $(wildcard *.c $(foreach fd, $(SUBDIR), $(fd)/*.c))
-OBJS = $(addprefix ./, $(SRCS:c=o)) 
-
-INC_DIRS += -I. $(FFTW_INC) $(NETCDF_INC)
-LIBS     += $(FFTW3_LIB) $(BLAS_LIB) $(NETCDF_LIB) $(HDF5_LIB) -lm
-
-
-PHONY := $(TARGET)
-$(TARGET): $(OBJS) 
-	$(CC) -o ./$@ $(OBJS) $(LIBS) $(LD_FLAGS)
-
-%.o: %.c $(INCS) make.inc
-	$(CC) $(CFLAGS) -c $< $(INC_DIRS) $(OPENMP_FLAGS) -o $@
-
-
-PHONY += clean
-clean:
-	rm ./$(TARGET) $(OBJS)
-
-PHONY += echoes
-echoes:
-	@echo "INC files: $(INCS)"
-	@echo "SRC files: $(SRCS)"
-	@echo "OBJ files: $(OBJS)"
-	@echo "LIB files: $(LIBS)"
-	@echo "INC DIR: $(INC_DIRS)"
-
-
-.PHONY = $(PHONY)
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2016 The Yambo Team
+#
+# Authors (see AUTHORS file for details): HM
+#
+# VARIABLES (static and dynamical)
+#
+include dyn_variables.mk
+include $(compdir)/compile/local/static_variables.mk
+include $(compdir)/compile/local/defs.mk
+include $(compdir)/compile/defs.mk
+#
+# SETUP
+#
+include $(compdir)/config/setup
+#
+# Module dependencies
+#
+-include local_modules.dep
+#
+# Include directories (headers)
+#
+include $(compdir)/compile/headers.mk
+#
+# Libraries 
+#
+include $(compdir)/compile/libraries.mk
+ifneq "$(wildcard $(compdir)/plugins/plugins.pulled)" ""
+ include $(compdir)/plugins/*/compile/headers_and_libs.mk
+endif
+#
+# OBJECTS
+#
+include objects.mk
+#
+# OPERATIONS
+#
+include $(compdir)/compile/local/operations.mk
+#
+# RULES
+#
+include $(compdir)/compile/local/rules.mk
+#
+# FUNCTIONS
+#
+include $(compdir)/compile/local/functions.mk
+#

services/compute_dmats.c

@@ -0,0 +1,131 @@
+#include <netcdf.h>
+#include <netcdf_par.h>
+#include <stdio.h>
+#include <stdlib.h>
+
+#include "common/dtypes.h"
+#include "common/error.h"
+#include "common/parallel.h"
+#include "common/progess_bar.h"
+#include "elph.h"
+#include "elphC.h"
+#include "io/io.h"
+#include "symmetries/symmetries.h"
+
+/*
+ * This function contain the wrapper functions to compute and
+ * write or read dmat functions to file)
+ */
+
+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)
+{
+    ND_int nk_totalBZ = lattice->nkpts_BZ;
+    ELPH_cmplx* Dkmn_rep_ptr = NULL;
+
+    int ncid, varid, nc_err;
+
+    size_t startp[6] = {0, 0, 0, 0, 0, 0};
+    size_t countp[6] = {1, 1, lattice->nspin, lattice->nbnds, lattice->nbnds,
+                        2};
+
+    ND_int nk_chunk_size = NC4_DEFAULT_CHUCK_KB * 1024;  // now this is in bytes
+    // scale with complex number size to get the number of elements
+    nk_chunk_size /=
+        (sizeof(ELPH_cmplx) * lattice->nspin * lattice->nbnds * lattice->nbnds);
+    // chuck the varaible elph_mat with atmost default size
+    if (nk_chunk_size == 0)
+    {
+        nk_chunk_size = 1;
+    }
+    else if (nk_chunk_size > nk_totalBZ)
+    {
+        nk_chunk_size = nk_totalBZ;
+    }
+
+    if (Comm->commK_rank == 0)
+    {
+        // we overwrite any existing file
+        if ((nc_err = nc_create_par(file_name, NC_NETCDF4 | NC_CLOBBER,
+                                    Comm->commR, MPI_INFO_NULL, &ncid)))
+        {
+            fprintf(stderr, "Error creating Dmat file");
+            ERR(nc_err);
+        }
+        // set no fill mode (to avoid writting twice)
+        if ((nc_err = ncsetfill(ncid, NC_NOFILL)))
+        {
+            fprintf(stderr, "Error setting nc_fill to dmat file.");
+            ERR(nc_err);
+        }
+
+        def_ncVar(ncid, &varid, 6, ELPH_NC4_IO_FLOAT,
+                  (ND_int[]){nph_sym, nk_totalBZ, lattice->nspin,
+                             lattice->nbnds, lattice->nbnds, 2},
+                  "Dmats",
+                  (char*[]){"nsym_ph", "nkpts", "nspin", "Rk_band", "k_band",
+                            "re_im"},
+                  (size_t[]){1, nk_chunk_size, lattice->nspin, lattice->nbnds,
+                             lattice->nbnds, 2});
+
+        // Make the access INDEPENDENT as not all can call the put_var function
+        // simultaneously
+        if ((nc_err = nc_var_par_access(ncid, varid, NC_INDEPENDENT)))
+        {
+            ERR(nc_err);
+        }
+
+        Dkmn_rep_ptr = calloc(lattice->nspin * lattice->nbnds * lattice->nbnds,
+                              sizeof(ELPH_cmplx));
+        CHECK_ALLOC(Dkmn_rep_ptr);
+    }
+
+    // for computation of Dmats, we use all the nodes
+    // ("nsym", "nk", "nspin", "nbndb", "nbnda")
+    ND_int dmat_shift;
+    ND_int ndmats =
+        distribute_to_grps(nph_sym * nk_totalBZ, Comm->nqpools * Comm->nkpools,
+                           Comm->commW_rank / Comm->commK_size, &dmat_shift);
+
+    // start the progress bar for dmats
+    struct progress_bar pbar[1];
+    start_progressbar(pbar, Comm->commW_rank, ndmats);
+
+    for (ND_int idmat = 0; idmat < ndmats; ++idmat)
+    {
+        ND_int isym = (idmat + dmat_shift) / nk_totalBZ;
+        ND_int ikBZ = (idmat + dmat_shift) % nk_totalBZ;
+
+        startp[0] = isym;
+        startp[1] = ikBZ;
+
+        // compute the dmats
+        electronic_reps(wfcs, lattice, sym_data[isym].Rmat, sym_data[isym].tau,
+                        sym_data[isym].time_rev, ikBZ, Dkmn_rep_ptr, Comm);
+
+        if (Comm->commK_rank == 0)
+        {
+            // write data to file
+            if ((nc_err =
+                     nc_put_vara(ncid, varid, startp, countp, Dkmn_rep_ptr)))
+            {
+                ERR(nc_err);
+            }
+        }
+
+        // update the progress bar
+        print_progressbar(pbar);
+    }
+    if (Comm->commK_rank == 0)
+    {
+        free(Dkmn_rep_ptr);
+
+        if ((nc_err = nc_close(ncid)))
+        {
+            ERR(nc_err);
+        }
+    }
+}