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fix Rys compilation for Windows
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@berquist
berquist committed Apr 2, 2024
1 parent a38f23f commit a6f959d
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Showing 2 changed files with 35 additions and 36 deletions.
36 changes: 19 additions & 17 deletions cython/crys.c
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,10 @@
#define M_PI 3.14159265358979323846
#endif

static double contr_coulomb(int lena,double *aexps,double *acoefs,double *anorms,
static double roots[MAXROOTS],weights[MAXROOTS],G[MAXROOTS][MAXROOTS];
static double B00,B1,B1p,C,Cp;

double contr_coulomb(int lena,double *aexps,double *acoefs,double *anorms,
double xa,double ya,double za,int la,int ma,int na,
int lenb,double *bexps,double *bcoefs,double *bnorms,
double xb,double yb,double zb,int lb,int mb,int nb,
Expand All @@ -52,7 +55,7 @@ static double contr_coulomb(int lena,double *aexps,double *acoefs,double *anorms
return val;
}

static double coulomb_repulsion(double xa,double ya,double za,double norma,
double coulomb_repulsion(double xa,double ya,double za,double norma,
int la,int ma,int na,double alphaa,
double xb,double yb,double zb,double normb,
int lb,int mb,int nb,double alphab,
Expand Down Expand Up @@ -95,7 +98,7 @@ static double coulomb_repulsion(double xa,double ya,double za,double norma,
return 2*sqrt(rho/M_PI)*norma*normb*normc*normd*sum; /* ABD eq 5 & 9 */
}

static void Roots(int n, double X){
void Roots(int n, double X){
if (n <= 3)
Root123(n,X);
else if (n==4)
Expand All @@ -108,7 +111,7 @@ static void Roots(int n, double X){
}


static void Root123(int n, double X){
void Root123(int n, double X){

double R12, PIE4, R22, W22, R13, R23, W23, R33, W33;
double RT1=0,RT2=0,RT3=0,WW1=0,WW2=0,WW3=0;
Expand Down Expand Up @@ -565,7 +568,7 @@ static void Root123(int n, double X){
return;
}

static void Root4(double X){
void Root4(double X){
double R14,PIE4,R24,W24,R34,W34,R44,W44;
double RT1=0,RT2=0,RT3=0,RT4=0,WW1=0,WW2=0,WW3=0,WW4=0;
double Y,E;
Expand Down Expand Up @@ -931,7 +934,7 @@ static void Root4(double X){
return;
}

static void Root5(double X){
void Root5(double X){
double R15,PIE4,R25,W25,R35,W35,R45,W45,R55,W55;
double RT1=0,RT2=0,RT3=0,RT4=0,RT5=0,
WW1=0,WW2=0,WW3=0,WW4=0,WW5=0;
Expand Down Expand Up @@ -1436,12 +1439,12 @@ static void Root5(double X){
return;
}

static void Root6(int n,double X){
void Root6(int n,double X){
printf("crys.c:Root6 not implemented yet\n");
return ;
}

static double Int1d(double t,int ix,int jx,int kx, int lx,
double Int1d(double t,int ix,int jx,int kx, int lx,
double xi,double xj, double xk,double xl,
double alphai,double alphaj,double alphak,double alphal){
double Ix;
Expand All @@ -1451,7 +1454,7 @@ static double Int1d(double t,int ix,int jx,int kx, int lx,
return Ix;
}

static void RecurFactors(double t,double A,double B,
void RecurFactors(double t,double A,double B,
double Px,double Qx,double xi,double xk){
/* ABD eqs 12-14 */
double fff;
Expand All @@ -1464,7 +1467,7 @@ static void RecurFactors(double t,double A,double B,
return;
}

static void RecurFactorsGamess(double t,double A,double B,
void RecurFactorsGamess(double t,double A,double B,
double Px,double Qx,double xi,double xk){
/* Analogous versions taken from Gamess source code */
double fff;
Expand All @@ -1477,7 +1480,7 @@ static void RecurFactorsGamess(double t,double A,double B,
return;
}

static void Recur(double t, int i, int j, int k, int l,
void Recur(double t, int i, int j, int k, int l,
double xi, double xj, double xk, double xl,
double alphai, double alphaj, double alphak, double alphal){
/* Form G(n,m)=I(n,0,m,0) intermediate values for a Rys polynomial */
Expand Down Expand Up @@ -1514,7 +1517,7 @@ static void Recur(double t, int i, int j, int k, int l,
return;
}

static double Shift(int i, int j, int k, int l, double xij, double xkl){
double Shift(int i, int j, int k, int l, double xij, double xkl){
/* Compute and output I(i,j,k,l) from I(i+j,0,k+l,0) (G) */
/* xij = xi-xj, xkl = xk-xl */

Expand All @@ -1532,19 +1535,18 @@ static double Shift(int i, int j, int k, int l, double xij, double xkl){
}

/* Util functions: */
static double product_center_1D(double alphaa, double xa,
double product_center_1D(double alphaa, double xa,
double alphab, double xb){
return (alphaa*xa+alphab*xb)/(alphaa+alphab);
}

static double dist2(double x1, double y1, double z1, double x2, double y2, double z2){
double dist2(double x1, double y1, double z1, double x2, double y2, double z2){
return (x1-x2)*(x1-x2)+(y1-y2)*(y1-y2)+(z1-z2)*(z1-z2);
}

static int binomial(int a, int b){return fact(a)/(fact(b)*fact(a-b));}
int binomial(int a, int b){return fact(a)/(fact(b)*fact(a-b));}

static int fact(int n){
int fact(int n){
if (n <= 1) return 1;
return n*fact(n-1);
}

35 changes: 16 additions & 19 deletions cython/crys.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -10,10 +10,8 @@
*
**************************************************************************/
#define MAXROOTS 20
static double roots[MAXROOTS],weights[MAXROOTS],G[MAXROOTS][MAXROOTS];
static double B00,B1,B1p,C,Cp;

static double contr_coulomb(int lena,double *aexps,double *acoefs,double *anorms,
double contr_coulomb(int lena,double *aexps,double *acoefs,double *anorms,
double xa,double ya,double za,int la,int ma,int na,
int lenb,double *bexps,double *bcoefs,double *bnorms,
double xb,double yb,double zb,int lb,int mb,int nb,
Expand All @@ -22,7 +20,7 @@ static double contr_coulomb(int lena,double *aexps,double *acoefs,double *anorms
int lend,double *dexps,double *dcoefs,double *dnorms,
double xd,double yd,double zd,int ld,int md,int nd);

static double coulomb_repulsion(double xa,double ya,double za,double norma,
double coulomb_repulsion(double xa,double ya,double za,double norma,
int la,int ma,int na,double alphaa,
double xb,double yb,double zb,double normb,
int lb,int mb,int nb,double alphab,
Expand All @@ -31,34 +29,33 @@ static double coulomb_repulsion(double xa,double ya,double za,double norma,
double xd,double yd,double zd,double normd,
int ld,int md,int nd,double alphad);

static void Roots(int n, double X);
static void Root123(int n, double X);
static void Root4(double X);
static void Root5(double X);
static void Root6(int n,double X);
static double Int1d(double t,int ix,int jx,int kx, int lx,
void Roots(int n, double X);
void Root123(int n, double X);
void Root4(double X);
void Root5(double X);
void Root6(int n,double X);
double Int1d(double t,int ix,int jx,int kx, int lx,
double xi,double xj, double xk,double xl,
double alphai,double alphaj,double alphak,double alphal);

static void RecurFactors(double t,double A,double B,
void RecurFactors(double t,double A,double B,
double Px,double Qx,double xi,double xk);

static void RecurFactorsGamess(double t,double A,double B,
void RecurFactorsGamess(double t,double A,double B,
double Px,double Qx,double xi,double xk);

static void Recur(double t, int i, int j, int k, int l,
void Recur(double t, int i, int j, int k, int l,
double xi, double xj, double xk, double xl,
double alphai, double alphaj, double alphak, double alphal);

static double Shift(int i, int j, int k, int l, double xij, double xkl);
double Shift(int i, int j, int k, int l, double xij, double xkl);

static double product_center_1D(double alphaa, double xa,
double product_center_1D(double alphaa, double xa,
double alphab, double xb);

// These look like duplicates. Have to figure out a better place to put
// these in both the python and C versions:
static double dist2(double x1, double y1, double z1,
double dist2(double x1, double y1, double z1,
double x2, double y2, double z2);
static int binomial(int a, int b);
static int fact(int n);

int binomial(int a, int b);
int fact(int n);

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