Support compilation with GCC 10

* USE_MPI_MODULE CMake keyword must be set
* ELPA generic kernel currently requires `-fallow-argument-mismatch`

CMakeLists.txt

@@ -7,7 +7,7 @@ SET(elsi_URL "http://elsi-interchange.org")
 SET(elsi_EMAIL "elsi-team@duke.edu")
 SET(elsi_LICENSE "BSD 3")
 SET(elsi_DESCRIPTION "Electronic Structure Infrastructure")
-SET(elsi_DATESTAMP "20200808")
+SET(elsi_DATESTAMP "20200810")
 
 ### CMake modules ###
 LIST(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)

external/NTPoly/src/TripletListModule.f90

@@ -8,6 +8,7 @@ MODULE TripletListModule
   USE TripletModule, ONLY : Triplet_r, Triplet_c, CompareTriplets, &
        & ConvertTripletType
   USE MatrixMarketModule, ONLY : MM_SYMMETRIC, MM_SKEW_SYMMETRIC, MM_HERMITIAN
+  USE NTMPIModule
   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
   IMPLICIT NONE
   PRIVATE

src/elsi_decision.f90

@@ -13,7 +13,7 @@ module ELSI_DECISION
    use ELSI_CONSTANT, only: AUTO_SOLVER,ELPA_SOLVER,PEXSI_SOLVER,NTPOLY_SOLVER,&
        UNSET
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
-   use ELSI_MPI, only: MPI_SUM,MPI_INTEGER4,MPI_REAL8
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say
    use ELSI_PRECISION, only: r8,i4
    use ELSI_UTIL, only: elsi_check_err

src/elsi_eigenexa.f90

@@ -14,7 +14,7 @@ module ELSI_EIGENEXA
    use ELSI_ELPA, only: elsi_factor_ovlp_elpa,elsi_reduce_evp_elpa,&
        elsi_back_ev_elpa
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: MPI_SUM,MPI_INTEGER4
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: r8,i4
    use ELSI_REDIST, only: elsi_blacs_to_eigenexa_h,elsi_eigenexa_to_blacs_ev

src/elsi_elpa.f90

@@ -12,7 +12,7 @@ module ELSI_ELPA
    use ELSI_CONSTANT, only: LT_MAT,UT_MAT,UNSET
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: MPI_COMM_SELF,MPI_SUM,MPI_INTEGER4
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: r4,r8,i4
    use ELSI_UTIL, only: elsi_check_err,elsi_get_gid,elsi_set_full_mat

src/elsi_geo.f90

@@ -13,7 +13,7 @@ module ELSI_GEO
    use ELSI_DATATYPE, only: elsi_handle
    use ELSI_ELPA, only: elsi_update_dm_elpa
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_NTPOLY, only: elsi_update_dm_ntpoly
    use ELSI_PRECISION, only: r8
    use ELSI_REDIST, only: elsi_generic_to_blacs_hs,elsi_generic_to_ntpoly_hs,&

src/elsi_get.f90

@@ -13,7 +13,7 @@ module ELSI_GET
        OMM_SOLVER,PEXSI_SOLVER,EIGENEXA_SOLVER,SIPS_SOLVER,NTPOLY_SOLVER,GET_EDM
    use ELSI_DATATYPE, only: elsi_handle
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_NTPOLY, only: elsi_compute_edm_ntpoly
    use ELSI_OMM, only: elsi_compute_edm_omm
    use ELSI_PEXSI, only: elsi_compute_edm_pexsi

src/elsi_input.f90

@@ -10,7 +10,7 @@
 module ELSI_INPUT
 
    use ELSI_DATATYPE, only: elsi_handle,elsi_basic_t
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_get_unit
    use ELSI_PRECISION, only: r8,i4
    use ELSI_SET, only: elsi_set_output,elsi_set_output_log,elsi_set_zero_def,&

src/elsi_magma.f90

@@ -11,7 +11,7 @@ module ELSI_MAGMA
 
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: r8,i4
    use MAGMA, only: magmaf_init,magmaf_finalize,magmaf_num_gpus,&

src/elsi_malloc.f90

@@ -11,7 +11,7 @@
 module ELSI_MALLOC
 
    use ELSI_DATATYPE, only: elsi_basic_t
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say
    use ELSI_PRECISION, only: i4,i8,r4,r8
 

src/elsi_ntpoly.f90

@@ -12,7 +12,7 @@ module ELSI_NTPOLY
    use ELSI_CONSTANT, only: NTPOLY_SOLVER,NTPOLY_PM,NTPOLY_TRS2,NTPOLY_TRS4,&
        NTPOLY_HPCP,EXTRA_FACTOR,EXTRA_TRS2
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
-   use ELSI_MPI, only: MPI_LOGICAL
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: r8,i4
    use ELSI_UTIL, only: elsi_check_err

src/elsi_occ.f90

@@ -13,7 +13,7 @@ module ELSI_OCC
        SQRT_PI,INVERT_SQRT_PI
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop,MPI_SUM,MPI_REAL8
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say
    use ELSI_PRECISION, only: r8,i4
    use ELSI_SORT, only: elsi_heapsort,elsi_permute,elsi_unpermute

src/elsi_omm.f90

@@ -11,7 +11,7 @@ module ELSI_OMM
 
    use ELSI_CONSTANT, only: UNSET
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
-   use ELSI_MPI, only: MPI_SUM,MPI_INTEGER4
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: r8,i4
    use ELSI_UTIL, only: elsi_check_err

src/elsi_pexsi.f90

@@ -12,7 +12,7 @@ module ELSI_PEXSI
    use ELSI_CONSTANT, only: UNSET,PEXSI_CSC,GET_DM,GET_EDM,GET_FDM
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: MPI_SUM,MPI_REAL8,MPI_COMPLEX16
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: r8,i4
    use ELSI_UTIL, only: elsi_check_err,elsi_reduce_energy

src/elsi_redist.f90

@@ -12,7 +12,7 @@ module ELSI_REDIST
    use ELSI_CONSTANT, only: MASK_H,MASK_S
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: MPI_SUM,MPI_REAL8,MPI_COMPLEX16,MPI_INTEGER4
+   use ELSI_MPI
    use ELSI_NTPOLY, only: Triplet_r,Triplet_c,TripletList_r,TripletList_c,&
        Matrix_ps,ConstructEmptyMatrix,FillMatrixFromTripletList,&
        GetMatrixTripletList,ConstructTripletList,AppendToTripletList,&

src/elsi_rw.f90

@@ -14,9 +14,7 @@ module ELSI_RW
        FILE_VERSION,MULTI_PROC,SINGLE_PROC,UNSET,N_PARALLEL_MODES,MASK_H
    use ELSI_DATATYPE, only: elsi_rw_handle,elsi_basic_t,elsi_param_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop,MPI_SUM,MPI_REAL8,MPI_COMPLEX16,MPI_INTEGER4,&
-       MPI_MODE_RDONLY,MPI_MODE_WRONLY,MPI_MODE_CREATE,MPI_INFO_NULL,&
-       MPI_STATUS_IGNORE
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_get_unit
    use ELSI_PRECISION, only: r8,i4,i8
    use ELSI_REDIST, only: elsi_blacs_to_mask,elsi_blacs_to_sips_hs_dim,&

src/elsi_set.f90

@@ -10,7 +10,7 @@
 module ELSI_SET
 
    use ELSI_DATATYPE, only: elsi_handle
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_PRECISION, only: r8,i4
    use ELSI_UTIL, only: elsi_check_init
 

src/elsi_sips.f90

@@ -12,7 +12,7 @@ module ELSI_SIPS
    use ELSI_CONSTANT, only: UNSET,GET_DM
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: r8,i4
    use M_SIPS, only: sips_initialize,sips_load_ham_ovlp,sips_load_ham,&

src/elsi_solver.f90

@@ -20,7 +20,7 @@ module ELSI_SOLVER
    use ELSI_LAPACK, only: elsi_solve_lapack
    use ELSI_MAGMA, only: elsi_init_magma,elsi_solve_magma
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop
+   use ELSI_MPI
    use ELSI_NTPOLY, only: elsi_init_ntpoly,elsi_solve_ntpoly
    use ELSI_OCC, only: elsi_mu_and_occ,elsi_entropy,elsi_get_occ_for_dm
    use ELSI_OMM, only: elsi_init_omm,elsi_solve_omm

src/elsi_util.f90

@@ -15,7 +15,7 @@ module ELSI_UTIL
        SIPS_SOLVER,NTPOLY_SOLVER,MAGMA_SOLVER,BSEPACK_SOLVER,UT_MAT,GET_DM
    use ELSI_DATATYPE, only: elsi_param_t,elsi_basic_t
    use ELSI_MALLOC, only: elsi_allocate,elsi_deallocate
-   use ELSI_MPI, only: elsi_stop,MPI_COMM_SELF,MPI_REAL8,MPI_SUM
+   use ELSI_MPI
    use ELSI_OUTPUT, only: elsi_say,elsi_get_time
    use ELSI_PRECISION, only: i4,r8