Merge pull request #1083 from edoapra/stdgnu23

gcc 15
nwchemgit · Feb 20, 2025 · 73c9c4a · 73c9c4a
2 parents 7d6de97 + b6a42fa
commit 73c9c4a
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diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
@@ -442,13 +442,13 @@ jobs:
             xcode_version: 15.0.1
           - os: macos-latest
             experimental: true
-            mpi_impl: build_mpich
+            mpi_impl: mpich
             armci_network: MPI-TS
-            nwchem_modules: "nwdft driver solvation"
+            nwchem_modules: "all"
             fc: gfortran-14
             cc: gcc-14
-            blas: "brew_openblas"
-            blas_size: 4
+            blas: "build_openblas"
+            blas_size: 8
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}

diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
@@ -119,6 +119,7 @@ VERSION=2.1.0
 #COMMIT=ea5d20668a6b8bbee645b7ffe44623c623969d33
 COMMIT=5bad7487f496c811192334640ce4d3fc5f88144b
 COMMIT=782e739f8eb0e7f4d51ad7dd23fc1d03dc99d240
+COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571
 rm -rf scalapack 
 if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then
     echo "using existing"  "scalapack-$COMMIT.tar.gz"
@@ -134,7 +135,7 @@ else
 		  tries=$((tries+1)) ;  done
 fi
 tar xzf scalapack-$COMMIT.tar.gz
-ln -sf scalapack-$COMMIT scalapack
+ln -sf scalapack-*$COMMIT scalapack
 #ln -sf scalapack-${VERSION} scalapack
 #curl -L http://www.netlib.org/scalapack/scalapack-${VERSION}.tgz -o scalapack.tgz
 #tar xzf scalapack.tgz
@@ -239,11 +240,15 @@ fi
 GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
 if [[ `${MPICC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
     let GCCVERSIONGT12=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 12)
+    let GCCVERSIONGT13=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 13)
 fi
 
 if [[ ${GOTCLANG} == "1" ]] || [[ ${GCCVERSIONGT12} == "1" ]]  ; then
     C_FLAGS=" -Wno-error=implicit-function-declaration "
 fi
+if [[ ${GCCVERSIONGT13} == "1" ]]  ; then
+    C_FLAGS+=" -std=gnu17 "
+fi
 if [[  "$SCALAPACK_SIZE" == 8 ]] ; then
     if  [[ ${FC} == f95 ]] || [[ ${FC_EXTRA} == gfortran ]] ; then
     Fortran_FLAGS+=" -fdefault-integer-8 -w "

diff --git a/src/nwpw/nwpwlib/D3dB/olist.h b/src/nwpw/nwpwlib/D3dB/olist.h
@@ -10,11 +10,11 @@ typedef struct {
         int	*list;
 } OList_Type;
 
-extern	void	create_olist();
-extern	void	insert_olist();
-extern	int	index_olist();
-extern	void	destroy_olist();
-extern	void	print_olist();
+extern	void	create_olist(OList_Type*, int);
+extern	void	insert_olist(OList_Type*, int);
+extern	int	index_olist(OList_Type*, int);
+extern	void	destroy_olist(OList_Type*);
+extern	void	print_olist(OList_Type*);
 
 #endif
 /* $Id$ */
diff --git a/src/nwpw/nwpwlib/pseudopotential/becke_exchange.h b/src/nwpw/nwpwlib/pseudopotential/becke_exchange.h
@@ -1,6 +1,6 @@
 #ifndef _Becke_EXCHANGE_H_
 #define _Becke_EXCHANGE_H_
 
-extern void   R_Becke_Exchange();
+extern void   R_Becke_Exchange(double *, double *, double *, double *);
 #endif
 /* $Id$ */
diff --git a/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c b/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c
@@ -5,8 +5,8 @@
 #include "typesf2c.h"
 #include "get_word.h"
 
-extern double cpi_Splint();
-extern void   cpi_Spline();
+extern double cpi_Splint(double *, double *, double *, int, int, double);
+extern void   cpi_Spline(double *, double *, int, double , double , double *, double *);
 
 
 #if (defined(WIN32)) && !defined(__MINGW32__)

diff --git a/src/nwpw/nwpwlib/pseudopotential/dft.h b/src/nwpw/nwpwlib/pseudopotential/dft.h
@@ -25,10 +25,10 @@
 
 
 extern	void	init_DFT(char*);
-extern	double	R_Hartree_DFT();
-extern	void	R_Exchange_DFT();
-extern	void	R_Correlation_DFT();
-extern  void    R_Screening_Cut();
+extern	double	R_Hartree_DFT(double *, double, double *);
+extern	void	R_Exchange_DFT(double *, double *, double *, double *);
+extern	void	R_Correlation_DFT(double *, double *, double * ,  double *);
+extern  void    R_Screening_Cut(double *);
 
 
 
@@ -56,9 +56,9 @@ extern  void    R_Screening_Cut();
 
 
 /* used for setting solver parameters */
-extern void	set_Hartree_DFT();
-extern void	set_Exchange_DFT();
-extern void	set_Correlation_DFT();
+extern void	set_Hartree_DFT(int);
+extern void	set_Exchange_DFT(int);
+extern void	set_Correlation_DFT(int);
 
 extern	char	*hartree_Name_DFT();
 extern	char	*exchange_Name_DFT();

diff --git a/src/nwpw/nwpwlib/pseudopotential/dirac_exchange.h b/src/nwpw/nwpwlib/pseudopotential/dirac_exchange.h
@@ -4,7 +4,7 @@
 #ifndef _DIRAC_EXCHANGE_H_
 #define _DIRAC_EXCHANGE_H_
 
-extern void   set_Dirac_alpha();
+extern void   set_Dirac_alpha(double);
 extern double Dirac_alpha();
-extern void   R_Dirac_Exchange();
+extern void   R_Dirac_Exchange(double *, double *, double *, double *);
 #endif
diff --git a/src/nwpw/nwpwlib/pseudopotential/generate_rho_semicore.h b/src/nwpw/nwpwlib/pseudopotential/generate_rho_semicore.h
@@ -1,6 +1,6 @@
 #ifndef _SEMICORE_H_
 #define _SEMICORE_H_
 
-extern void   generate_rho_semicore();
+extern void   generate_rho_semicore(int, double *, double , double *);
 #endif
 /* $Id$ */
diff --git a/src/nwpw/nwpwlib/pseudopotential/get_word.h b/src/nwpw/nwpwlib/pseudopotential/get_word.h
@@ -11,13 +11,13 @@
 #define	NIL	((char *) EOF)
 
 extern char	*get_word(FILE *stream);
-extern int 	get_line();
-extern int 	to_eoln();
-extern int 	get_int();
-extern int 	get_string();
-extern int 	get_float();
-extern int 	get_end();
-extern int 	remove_blanks();
+extern int 	get_line(FILE *, char *, int);
+extern int 	to_eoln(FILE *);
+extern int 	get_int(FILE *, int *);
+extern int 	get_string(FILE *, char *);
+extern int 	get_float(FILE *, double *);
+extern int 	get_end(FILE *);
+extern int 	remove_blanks(FILE *);
 
 
 #endif
diff --git a/src/nwpw/nwpwlib/pseudopotential/grids.h b/src/nwpw/nwpwlib/pseudopotential/grids.h
@@ -7,7 +7,7 @@
    author - Eric Bylaska
 */
 
-extern	void	init_Grids();
+extern	void	init_Grids(int);
 extern	void	end_Grids();
 extern	double	*alloc_Grid();
 extern	void	dealloc_Grid(double*);

diff --git a/src/nwpw/nwpwlib/pseudopotential/hamann.h b/src/nwpw/nwpwlib/pseudopotential/hamann.h
@@ -8,7 +8,10 @@
 
 */
 
-void	Suggested_Param_Hamann();
-void	solve_Hamann();
+void	Suggested_Param_Hamann(int *, int *, int *, double *, double *, double *);
+void	solve_Hamann(int , int *, int *, double *, double *, double *,
+		     double  **, double  **, double  *, double  *, double  **,
+		     double  *, double  *, double  *, double  *, double  *, double  *, double  *,
+		     int *, double **, double **);
 
 #endif
diff --git a/src/nwpw/nwpwlib/pseudopotential/hartree.h b/src/nwpw/nwpwlib/pseudopotential/hartree.h
@@ -12,6 +12,6 @@
 
 */
 
-extern double R_Hartree();
+extern double R_Hartree(double*, double, double *);
 
 #endif
diff --git a/src/nwpw/nwpwlib/pseudopotential/loggrid.h b/src/nwpw/nwpwlib/pseudopotential/loggrid.h
@@ -19,23 +19,23 @@ with the grid points defined by:
 */
 
 
-extern void     init_LogGrid();
+extern void     init_LogGrid(double);
 extern void     end_LogGrid();
 extern double  *alloc_LogGrid();
-extern void	dealloc_LogGrid();
+extern void	dealloc_LogGrid(double *);
 extern double  *r_LogGrid();
 extern int      N_LogGrid();
 extern double   log_amesh_LogGrid();
 extern double   amesh_LogGrid();
-extern double	Integrate_LogGrid();
+extern double	Integrate_LogGrid(double *);
 extern double  Integrate_LogGrid_na_nb(int,int,double*);
-extern double	Integrate2_LogGrid();
-extern void	Zero_LogGrid();
-extern void	Copy_LogGrid();
-extern double	Norm_LogGrid();
-extern void	Derivative_LogGrid();
+extern double	Integrate2_LogGrid(int, double, double *);
+extern void	Zero_LogGrid(double *);
+extern void	Copy_LogGrid(double *, double *);
+extern double	Norm_LogGrid(int, double, double *);
+extern void	Derivative_LogGrid(double *, double *);
 extern void	Plot_LogGrid(char*,double*);
-extern int  	index_r_LogGrid();
+extern int  	index_r_LogGrid(double );
 
 #ifdef WIN32
 /* Microsoft C does not implement rint */

diff --git a/src/nwpw/nwpwlib/pseudopotential/lyp_correlation.h b/src/nwpw/nwpwlib/pseudopotential/lyp_correlation.h
@@ -1,6 +1,6 @@
 #ifndef _LYP_H_
 #define _LYP_H_
 
-extern void   R_LYP_Correlation();
+extern void   R_LYP_Correlation(double *, double *, double *, double *);
 #endif
 /* $Id$ */
diff --git a/src/nwpw/nwpwlib/pseudopotential/pauli.h b/src/nwpw/nwpwlib/pseudopotential/pauli.h
@@ -11,7 +11,7 @@
 
 */
 
-extern void   R_Pauli();
-extern void   R_Pauli_Fixed_E();
+extern void   R_Pauli(int, int, double ,double *, int *, double *, double *, double *);
+extern void   R_Pauli_Fixed_E(int, int, double ,double *, int , double , double *, double *);
 
 #endif
diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom.c b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom.c
@@ -90,7 +90,7 @@ void   paw_init_atom(char* atom, char *infile)
     paw_init_vosko();
 
     /*initialize potential*/
-    paw_init_potential(Zion);
+    paw_init_potential();
 
     /*initialize orbitals*/
     paw_init_orbitals_from_file(fp);

diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom.h b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom.h
@@ -11,7 +11,7 @@ extern void   paw_init_atom(char *aname, char *infile);
 extern void   paw_solve_atom();
 extern void   paw_print_atom();
 
-extern double paw_get_ion_energy();
+//extern double paw_get_ion_energy();
 
 extern void paw_save_atom();
 extern void paw_plot_orbitals();
@@ -24,7 +24,7 @@ extern double paw_get_atom_total_energy();
 
 
 extern void   paw_init_paw_atom(char *aname);
-extern void   paw_solve_paw_atom();
+extern void   paw_solve_paw_atom(char *);
 extern void   paw_print_paw_atom();
 
 

diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_basis.h b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_basis.h
@@ -35,7 +35,7 @@ extern double* paw_get_pointer_paw_ps_density();
 extern double* paw_get_pointer_paw_density();
 
 extern double paw_get_paw_kinetic_energy();
-extern double paw_get_r_orbital();
+extern double paw_get_r_orbital(int);
 
 extern int paw_get_nbasis();
 extern double paw_get_Zvalence();

diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_loggrid.h b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_loggrid.h
@@ -4,9 +4,9 @@
    $Id$
 */
 
+#include <stdio.h>
 
-
-extern void     paw_init_LogGrid_from_file();
+extern void     paw_init_LogGrid_from_file(double, FILE *);
 extern double   paw_r0_LogGrid();
 extern double   *paw_alloc_LogGrid();
 extern void	    paw_dealloc_LogGrid(double *grid);
@@ -17,20 +17,19 @@ extern double   *paw_scratch_LogGrid();
 extern int      paw_N_LogGrid();
 extern double   paw_log_amesh_LogGrid();
 extern double   paw_amesh_LogGrid();
-extern double	  paw_Integrate_LogGrid();
-extern double	  paw_Def_Integr();
-extern void	    paw_Zero_LogGrid();
-extern void	    paw_Copy_LogGrid();
+extern double	  paw_Integrate_LogGrid(double *);
+extern double	  paw_Def_Integr(double, double *, double, int);
+extern void	    paw_Zero_LogGrid(double *);
+extern void	    paw_Copy_LogGrid(double *, double *);
 extern void     paw_Copy_spin_LogGrid(double **gridnew, double **gridold);
-extern double	  paw_Norm_LogGrid();
-extern void	    paw_Derivative_LogGrid();
-extern double	  paw_Def_Integr();
+extern double	  paw_Norm_LogGrid(int, double, double *);
+extern void	    paw_Derivative_LogGrid(double *, double *);
 extern double*	paw_Indef_Integr();
 extern double   paw_dot_product(double*, double*);
 extern double   paw_dot_product1(int ,double*, double*);
 extern int      paw_get_grid_index(double r);
 extern int      paw_get_grid_index(double r);
-extern void     paw_print_loggrid_information();
+extern void     paw_print_loggrid_information(FILE *);
 extern double paw_dot_product1(int n, double *f, double *g);
 
 /* this one was missing before */

diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_output.h b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_output.h
@@ -6,7 +6,7 @@
 */
 
 
-extern void paw_generate_basis_file();
+extern void paw_generate_basis_file(char *);
 
 #endif
 

diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_pred_cor.h b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_pred_cor.h
@@ -13,19 +13,19 @@ formulas for integrating inward and outward.
 This file also contains 5th order derivatives.
 
 */
-extern	double  paw_Predictor_In();
-extern	double	paw_Predictor_Out();
-extern double   paw_Predictor_Out_F();
-
-extern	double	paw_Corrector_In();
-extern  double  paw_Corrector_In_F();
-extern	double	paw_Corrector_Out();
-
-extern	double	paw_Derivative5_1();
-extern	double	paw_Derivative5_2();
-extern	double	paw_Derivative5_3();
-extern	double	paw_Derivative5_4();
-extern	double	paw_Derivative5_5();
+extern	double  paw_Predictor_In(int, double *, double *);
+extern	double	paw_Predictor_Out(int, double *, double *);
+extern double   paw_Predictor_Out_F(int, double *);
+
+extern	double	paw_Corrector_In(int, double *, double *);
+extern  double  paw_Corrector_In_F(int, double *);
+extern	double	paw_Corrector_Out(int, double *, double *);
+
+extern	double	paw_Derivative5_1(int, double *);
+extern	double	paw_Derivative5_2(int, double *);
+extern	double	paw_Derivative5_3(int, double *);
+extern	double	paw_Derivative5_4(int, double *);
+extern	double	paw_Derivative5_5(int, double *);
 
 #endif
 

diff --git a/src/nwpw/nwpwlib/pseudopotential/pbe_correlation.h b/src/nwpw/nwpwlib/pseudopotential/pbe_correlation.h
@@ -1,6 +1,6 @@
 #ifndef _PBE96_H_
 #define _PBE96_H_
 
-extern void   R_PBE96_Correlation();
+extern void   R_PBE96_Correlation(double *, double *, double *, double *);
 #endif
 /* $Id$ */
diff --git a/src/nwpw/nwpwlib/pseudopotential/pbe_exchange.h b/src/nwpw/nwpwlib/pseudopotential/pbe_exchange.h
@@ -1,6 +1,6 @@
 #ifndef _PBE_EXCHANGE_H_
 #define _PBE_EXCHANGE_H_
 
-extern void   R_PBE96_Exchange();
+extern void   R_PBE96_Exchange(double *, double *, double *, double *);
 #endif
 /* $Id$ */
diff --git a/src/nwpw/nwpwlib/pseudopotential/perdew_wang.h b/src/nwpw/nwpwlib/pseudopotential/perdew_wang.h
@@ -1,6 +1,6 @@
 #ifndef _PERDEW_WANG_H_
 #define _PERDEW_WANG_H_
 
-extern void   R_Perdew_Wang();
+extern void   R_Perdew_Wang(double *,double *,double *,double *);
 #endif
 /* $Id$ */
diff --git a/src/nwpw/nwpwlib/pseudopotential/perdew_zunger.h b/src/nwpw/nwpwlib/pseudopotential/perdew_zunger.h
@@ -4,5 +4,5 @@
 #ifndef _PERDEW_ZUNGER_H_
 #define _PERDEW_ZUNGER_H_
 
-extern void   R_Perdew_Zunger();
+extern void   R_Perdew_Zunger(double *,double *, double *, double *);
 #endif
-Original file line number
+Diff line change
@@ Expand Up / @@ -12,6 +12,6 @@ @@
     */
-    extern double R_Hartree();
+    extern double R_Hartree(double*, double, double *);
     #endif