Fork point for rci-seq

Makefile

@@ -186,7 +186,7 @@ pexsi:
 	@echo = PEXSI installed. =
 	@echo ====================
 
-rci: elsi
+rci:
 	@echo ==============================
 	@echo = Start building ELSI RCI... =
 	@echo ==============================

src/ELSI_RCI/Makefile.elsi

-TEST_PROGRAMS = test_rci_omm_driver.x \
-				test_rci_davidson_driver.x
+#TEST_PROGRAMS = test_rci_omm_driver.x \
+#				test_rci_davidson_driver.x
+TEST_PROGRAMS = test_rci_davidson_driver.x
 
-INCS += -I$(BUILD_DIR)/ELSI
+#INCS += -I$(BUILD_DIR)/ELSI
+INCS =
 
 SOURCES = elsi_rci_blas.o \
           elsi_rci_constants.o \
@@ -28,16 +30,16 @@ all: libelsi_rci.a $(TEST_PROGRAMS)
 
 test_rci_omm_driver.x: test_rci_omm_driver.o libelsi_rci.a $(BUILD_DIR)/ELSI/libelsi.a
 	$(FLINKER) $(LDFLAGS) $(FLDFLAGS) -o $@ $^ \
-	$(LIBS) $(SCALAPACK_LIB) $(CXX_LIB)
+	$(SCALAPACK_LIB) $(CXX_LIB)
 
 test_rci_omm_driver.o: $(RCI_DIR)/test/test_rci_omm_driver.f90 \
 	elsi_rci_interface.o elsi_rci_constants.o elsi_rci_omm.o elsi_rci_precision.o
 	$(MPIFC) $(FFLAGS_I) $(INCS) -c $<
 
 test_rci_davidson_driver.x: test_rci_davidson_driver.o libelsi_rci.a \
-	$(BUILD_DIR)/ELSI/libelsi.a $(QEXLIBS)
+	$(QEXLIBS)
 	$(FLINKER) $(LDFLAGS) $(FLDFLAGS) -o $@ $^ \
-	$(LIBS) $(SCALAPACK_LIB) $(CXX_LIB)
+	$(SCALAPACK_LIB) $(CXX_LIB)
 
 test_rci_davidson_driver.o: $(RCI_DIR)/test/test_rci_davidson_driver.f90 \
 	elsi_rci_interface.o elsi_rci_constants.o elsi_rci_davidson.o \

src/ELSI_RCI/test/qe-funcs/QEXlib/input.f90

- subroutine input(gamma_only)
+subroutine input(gamma_only)
 ! read the 'crystal' type (Si, Ge, GaAs, ...)
 ! read the linear dimension of the crystal supercell 
 ! read the number of bands to be computed

src/ELSI_RCI/test/qe-funcs/UtilXlib/mp_global.f90

@@ -60,7 +60,9 @@ CONTAINS
     !
     ! distributed diag/ortho inizialization
     !
-    do_distr_diag_inside_bgrp = .FALSE. ;  IF ( PRESENT(diag_in_band_group) ) do_distr_diag_inside_bgrp = diag_in_band_group
+    do_distr_diag_inside_bgrp = .FALSE.
+    IF ( PRESENT(diag_in_band_group) ) &
+        do_distr_diag_inside_bgrp = diag_in_band_group
     !
     if (do_distr_diag_inside_bgrp) then
        ! used to be one diag group per bgrp with strict hierarchy: K-POINT > BAND > DIAG

src/ELSI_RCI/test/qe-funcs/include/configure.h

@@ -18,7 +18,8 @@
 
 #define   __CONF_CC             "cc"
 #define   __CONF_CFLAGS         "-O3"
-#define   __CONF_DFLAGS         " -D__FFTW -D__MPI -D__SCALAPACK"
+!#define   __CONF_DFLAGS         " -D__FFTW -D__MPI -D__SCALAPACK"
+#define   __CONF_DFLAGS         ""
 #define   __CONF_CPP            "cpp"
 #define   __CONF_CPPFLAGS       "-P -traditional"
 

src/ELSI_RCI/test/qe-funcs/make.inc

@@ -41,8 +41,9 @@ TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
 
 # MANUAL_DFLAGS  = additional precompilation option(s), if desired
 #                  BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS
+#DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK
 MANUAL_DFLAGS  =
-DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK
+DFLAGS         =
 FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)
 
 # IFLAGS = how to locate directories with *.h or *.f90 file to be included

src/ELSI_RCI/test/test_rci_davidson_driver.f90

@@ -10,13 +10,13 @@ program test_dm_real
     use qe_module
     use descriptors
 
-    use mp_global, ONLY:mp_startup, mp_global_end
-    use mp_world, ONLY:world_comm
-    use mp_bands, ONLY:intra_bgrp_comm, inter_bgrp_comm
+!    use mp_global, ONLY:mp_startup, mp_global_end
+!    use mp_world, ONLY:world_comm
+!    use mp_bands, ONLY:intra_bgrp_comm, inter_bgrp_comm
 
     implicit none
 
-    include "mpif.h"
+!    include "mpif.h"
 
     integer(kind=i4) :: myid
     integer(kind=i4) :: mpierr
@@ -57,10 +57,13 @@ program test_dm_real
     ! TODO: The reference is wrong
     real(kind=r8), parameter :: e_davidson = -1833.07932666692_r8
 
+
     ! Initialize MPI
-    call mp_startup(ndiag, diag_in_band_group=.FALSE.)
-    call set_mpi_comm(world_comm, intra_bgrp_comm, inter_bgrp_comm)
-    call mpi_comm_rank(world_comm, myid, mpierr)
+!    call mp_startup(ndiag, diag_in_band_group=.TRUE.)
+!    call set_mpi_comm(world_comm, intra_bgrp_comm, inter_bgrp_comm)
+!    call mpi_comm_rank(world_comm, myid, mpierr)
+
+    myid = 0
 
     if (myid == 0) then
         e_tol = 1.0e-8_r8
@@ -77,8 +80,11 @@ program test_dm_real
     endif
 
     call input(.TRUE.)
+    write (*, *) 'FLAG1'
     call ggen(.TRUE.)
+    write (*, *) 'FLAG2'
     call set_local_pot
+    write (*, *) 'FLAG3'
 
     allocate (result_in(nbndx))
     allocate (Work(35))
@@ -168,7 +174,7 @@ program test_dm_real
         write (*, *)
     endif
 
-    call unset_mpi_comm
-    call mp_global_end()
+!    call unset_mpi_comm
+!    call mp_global_end()
 
 end program