Commit f593f263 authored by Yingzhou Li's avatar Yingzhou Li
Browse files

Fork point for rci-seq

parent 4fa05435
......@@ -186,7 +186,7 @@ pexsi:
@echo = PEXSI installed. =
@echo ====================
rci: elsi
rci:
@echo ==============================
@echo = Start building ELSI RCI... =
@echo ==============================
......
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 \
......
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
......
......@@ -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
......
......@@ -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"
......
......@@ -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
......
......@@ -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
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