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make AWPMD compatible with MSVC and c++-linalg on Windows

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Axel Kohlmeyer
2022-12-28 17:39:38 -05:00
parent 9d06a3b9a1
commit dba3eb0cf7
4 changed files with 25 additions and 65 deletions
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19
lib/awpmd/ivutils/include/erf.h
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@ -1,19 +0,0 @@
# ifndef ERF_H
# define ERF_H
# ifdef _WIN32
# ifdef __cplusplus
extern "C" {
# endif
double erf(double x);
double erfc(double x);
# ifdef __cplusplus
}
# endif
# endif
# endif

67
lib/awpmd/ivutils/include/lapack_inter.h
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@ -1,53 +1,36 @@
// Interface for LAPACK function
# ifndef LAPACK_INTER_H
# define LAPACK_INTER_H
#ifndef LAPACK_INTER_H
#define LAPACK_INTER_H
#include <complex>
typedef int lapack_int;
typedef complex<float> lapack_complex_float;
typedef complex<double> lapack_complex_double;
#if defined(_WIN32) && !defined(__MINGW32__)
#define DGETRF dgetrf_
#define DGETRS dgetrs_
#define DGETRI dgetri_
#define ZPPTRF zpptrf_
#define ZPPTRI zpptri_
//#define MKL_Complex8 lapack_complex_float
//#define MKL_Complex16 lapack_complex_double
#include "mkl.h"
inline void ZPPTRF( char* uplo, const lapack_int* n, lapack_complex_double* ap, lapack_int* info ) {
ZPPTRF(uplo, (int*)n, (MKL_Complex16*)ap, (int*)info);
}
inline void ZPPTRI( char* uplo, const lapack_int* n, lapack_complex_double* ap, lapack_int* info ){
ZPPTRI(uplo, (int*)n, (MKL_Complex16*)ap, (int*)info);
}
#else
#define DGETRF dgetrf_
#define DGETRS dgetrs_
#define DGETRI dgetri_
#define ZPPTRF zpptrf_
#define ZPPTRI zpptri_
#ifdef __cplusplus
extern "C" {
#endif /* __cplusplus */
void dgetrf_( const lapack_int* m, const lapack_int* n, double* a, const lapack_int* lda,
lapack_int* ipiv, lapack_int* info );
void dgetrs_( const char* trans, const lapack_int* n, const lapack_int* nrhs,
const double* a, const lapack_int* lda, const lapack_int* ipiv,
double* b, const lapack_int* ldb, lapack_int* info );
void dgetri_( const lapack_int* n, double* a, const lapack_int* lda,
const lapack_int* ipiv, double* work, const lapack_int* lwork,
lapack_int* info );
void zpptrf_( const char* uplo, const lapack_int* n, lapack_complex_double* ap,
lapack_int* info );
void zpptri_( const char* uplo, const lapack_int* n, lapack_complex_double* ap,
lapack_int* info );
#ifdef __cplusplus
}
#endif /* __cplusplus */
#endif
#ifdef __cplusplus
extern "C" {
#endif /* __cplusplus */
void dgetrf_(const lapack_int *m, const lapack_int *n, double *a,
const lapack_int *lda, lapack_int *ipiv, lapack_int *info);
void dgetrs_(const char *trans, const lapack_int *n, const lapack_int *nrhs,
const double *a, const lapack_int *lda, const lapack_int *ipiv,
double *b, const lapack_int *ldb, lapack_int *info);
void dgetri_(const lapack_int *n, double *a, const lapack_int *lda,
const lapack_int *ipiv, double *work, const lapack_int *lwork,
lapack_int *info);
void zpptrf_(const char *uplo, const lapack_int *n, lapack_complex_double *ap,
lapack_int *info);
void zpptri_(const char *uplo, const lapack_int *n, lapack_complex_double *ap,
lapack_int *info);
#ifdef __cplusplus
}
#endif /* __cplusplus */
#endif /* lapack_intER_H */

2
lib/awpmd/systems/interact/TCP/wpmd.h
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@ -149,10 +149,8 @@
# include "pairhash.h"
# include "TCP/tcpdefs.h"
# include "wavepacket.h"
# include "erf.h"
# include "cerf.h"
using namespace std;
# include "lapack_inter.h"

2
lib/awpmd/systems/interact/TCP/wpmd_split.cpp
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@ -1,6 +1,4 @@
# include "wpmd_split.h"
//# include "erf.h"
void AWPMD_split::resize(int flag){
for(int s=0;s<2;s++){