chris/ports
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
main
ports/science/openmx/files/patch-Mixing__H.c
T
chris e3bf0031f1 initial commit for ports
2026-10-04 04:07:15 +00:00

219 lines
14 KiB
C
Raw Permalink Blame History

--- Mixing_H.c.orig 2018-08-29 05:53:55 UTC
+++ Mixing_H.c
@@ -74,7 +74,7 @@ void Pulay_Mixing_H_MultiSecant(int MD_i
double sum,my_sum,tmp1,tmp2,alpha;
double r,r10,r11,r12,r13,r20,r21,r22;
double h,h10,h11,h12,h13,h20,h21,h22;
- double my_sy,my_yy,sy,yy,norm,s,y,or,al,be;
+ double my_sy,my_yy,sy,yy,norm,s,y,orx,al,be;
double **A,**IA,*coes,*coes2,*ror;
char nanchar[300];
@@ -635,44 +635,44 @@ void Pulay_Mixing_H_MultiSecant(int MD_i
s = HisH1[m][0][Mc_AN][h_AN][i][j] - HisH1[m+1][0][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[m][0][Mc_AN][h_AN][i][j] - ResidualH1[m+1][0][Mc_AN][h_AN][i][j]; /* y */
r = s - al*y; /* r */
- or = ResidualH1[dim+1][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += r*or;
+ orx = ResidualH1[dim+1][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += r*orx;
s = HisH1[m][1][Mc_AN][h_AN][i][j] - HisH1[m+1][1][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[m][1][Mc_AN][h_AN][i][j] - ResidualH1[m+1][1][Mc_AN][h_AN][i][j]; /* y */
r = s - al*y; /* r */
- or = ResidualH1[dim+1][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += r*or;
+ orx = ResidualH1[dim+1][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += r*orx;
s = HisH1[m][2][Mc_AN][h_AN][i][j] - HisH1[m+1][2][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[m][2][Mc_AN][h_AN][i][j] - ResidualH1[m+1][2][Mc_AN][h_AN][i][j]; /* y */
r = s - al*y; /* r */
- or = ResidualH1[dim+1][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += r*or;
+ orx = ResidualH1[dim+1][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += r*orx;
s = HisH1[m][3][Mc_AN][h_AN][i][j] - HisH1[m+1][3][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[m][3][Mc_AN][h_AN][i][j] - ResidualH1[m+1][3][Mc_AN][h_AN][i][j]; /* y */
r = s - al*y; /* r */
- or = ResidualH1[dim+1][3][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += r*or;
+ orx = ResidualH1[dim+1][3][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += r*orx;
s = HisH2[m][0][Mc_AN][h_AN][i][j] - HisH2[m+1][0][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[m][0][Mc_AN][h_AN][i][j] - ResidualH2[m+1][0][Mc_AN][h_AN][i][j]; /* y */
r = s - al*y; /* r */
- or = ResidualH2[dim+1][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += r*or;
+ orx = ResidualH2[dim+1][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += r*orx;
s = HisH2[m][1][Mc_AN][h_AN][i][j] - HisH2[m+1][1][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[m][1][Mc_AN][h_AN][i][j] - ResidualH2[m+1][1][Mc_AN][h_AN][i][j]; /* y */
r = s - al*y; /* r */
- or = ResidualH2[dim+1][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += r*or;
+ orx = ResidualH2[dim+1][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += r*orx;
s = HisH2[m][2][Mc_AN][h_AN][i][j] - HisH2[m+1][2][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[m][2][Mc_AN][h_AN][i][j] - ResidualH2[m+1][2][Mc_AN][h_AN][i][j]; /* y */
r = s - al*y; /* r */
- or = ResidualH2[dim+1][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += r*or;
+ orx = ResidualH2[dim+1][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += r*orx;
}
}
@@ -696,8 +696,8 @@ void Pulay_Mixing_H_MultiSecant(int MD_i
s = HisH1[m][spin][Mc_AN][h_AN][i][j] - HisH1[m+1][spin][Mc_AN][h_AN][i][j];
y = ResidualH1[m][spin][Mc_AN][h_AN][i][j] - ResidualH1[m+1][spin][Mc_AN][h_AN][i][j];
r = s - al*y;
- or = ResidualH1[dim+1][spin][Mc_AN][h_AN][i][j];
- my_sum += r*or;
+ orx = ResidualH1[dim+1][spin][Mc_AN][h_AN][i][j];
+ my_sum += r*orx;
}
}
}
@@ -986,7 +986,7 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
double my_sum,tmp1,tmp2,alpha;
double r,r10,r11,r12,r13,r20,r21,r22;
double h,h10,h11,h12,h13,h20,h21,h22;
- double my_sy,my_yy,sy,yy,norm,s,y,or,al,be;
+ double my_sy,my_yy,sy,yy,norm,s,y,orx,al,be;
double **A,**IA,*coes;
char nanchar[300];
@@ -1427,38 +1427,38 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
s = HisH1[0][0][Mc_AN][h_AN][i][j] - HisH1[1][0][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][0][Mc_AN][h_AN][i][j] - ResidualH1[1][0][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH1[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
s = HisH1[0][1][Mc_AN][h_AN][i][j] - HisH1[1][1][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][1][Mc_AN][h_AN][i][j] - ResidualH1[1][1][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH1[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
s = HisH1[0][2][Mc_AN][h_AN][i][j] - HisH1[1][2][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][2][Mc_AN][h_AN][i][j] - ResidualH1[1][2][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH1[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
s = HisH1[0][3][Mc_AN][h_AN][i][j] - HisH1[1][3][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][3][Mc_AN][h_AN][i][j] - ResidualH1[1][3][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][3][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH1[dim][3][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
s = HisH2[0][0][Mc_AN][h_AN][i][j] - HisH2[1][0][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[0][0][Mc_AN][h_AN][i][j] - ResidualH2[1][0][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH2[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH2[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
s = HisH2[0][1][Mc_AN][h_AN][i][j] - HisH2[1][1][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[0][1][Mc_AN][h_AN][i][j] - ResidualH2[1][1][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH2[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH2[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
s = HisH2[0][2][Mc_AN][h_AN][i][j] - HisH2[1][2][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[0][2][Mc_AN][h_AN][i][j] - ResidualH2[1][2][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH2[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH2[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
}
}
}
@@ -1479,8 +1479,8 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
for (j=0; j<Spe_Total_NO[Hwan]; j++){
s = HisH1[0][spin][Mc_AN][h_AN][i][j] - HisH1[1][spin][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][spin][Mc_AN][h_AN][i][j] - ResidualH1[1][spin][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][spin][Mc_AN][h_AN][i][j]; /* OptResidualH */
- my_sum += (s-al*y)*or;
+ orx = ResidualH1[dim][spin][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ my_sum += (s-al*y)*orx;
}
}
}
@@ -1541,38 +1541,38 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
s = HisH1[0][0][Mc_AN][h_AN][i][j] - HisH1[1][0][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][0][Mc_AN][h_AN][i][j] - ResidualH1[1][0][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
- H[0][Mc_AN][h_AN][i][j] = h10 - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH1[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ H[0][Mc_AN][h_AN][i][j] = h10 - alpha*(al*orx + (s-al*y)*be);
s = HisH1[0][1][Mc_AN][h_AN][i][j] - HisH1[1][1][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][1][Mc_AN][h_AN][i][j] - ResidualH1[1][1][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
- H[1][Mc_AN][h_AN][i][j] = h11 - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH1[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ H[1][Mc_AN][h_AN][i][j] = h11 - alpha*(al*orx + (s-al*y)*be);
s = HisH1[0][2][Mc_AN][h_AN][i][j] - HisH1[1][2][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][2][Mc_AN][h_AN][i][j] - ResidualH1[1][2][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
- H[2][Mc_AN][h_AN][i][j] = h12 - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH1[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ H[2][Mc_AN][h_AN][i][j] = h12 - alpha*(al*orx + (s-al*y)*be);
s = HisH1[0][3][Mc_AN][h_AN][i][j] - HisH1[1][3][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][3][Mc_AN][h_AN][i][j] - ResidualH1[1][3][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][3][Mc_AN][h_AN][i][j]; /* OptResidualH */
- H[3][Mc_AN][h_AN][i][j] = h13 - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH1[dim][3][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ H[3][Mc_AN][h_AN][i][j] = h13 - alpha*(al*orx + (s-al*y)*be);
s = HisH2[0][0][Mc_AN][h_AN][i][j] - HisH2[1][0][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[0][0][Mc_AN][h_AN][i][j] - ResidualH2[1][0][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH2[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
- iHNL[0][Mc_AN][h_AN][i][j] = h20 - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH2[dim][0][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ iHNL[0][Mc_AN][h_AN][i][j] = h20 - alpha*(al*orx + (s-al*y)*be);
s = HisH2[0][1][Mc_AN][h_AN][i][j] - HisH2[1][1][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[0][1][Mc_AN][h_AN][i][j] - ResidualH2[1][1][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH2[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
- iHNL[1][Mc_AN][h_AN][i][j] = h21 - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH2[dim][1][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ iHNL[1][Mc_AN][h_AN][i][j] = h21 - alpha*(al*orx + (s-al*y)*be);
s = HisH2[0][2][Mc_AN][h_AN][i][j] - HisH2[1][2][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH2[0][2][Mc_AN][h_AN][i][j] - ResidualH2[1][2][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH2[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
- iHNL[2][Mc_AN][h_AN][i][j] = h22 - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH2[dim][2][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ iHNL[2][Mc_AN][h_AN][i][j] = h22 - alpha*(al*orx + (s-al*y)*be);
}
}
}
@@ -1599,8 +1599,8 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
s = HisH1[0][spin][Mc_AN][h_AN][i][j] - HisH1[1][spin][Mc_AN][h_AN][i][j]; /* s */
y = ResidualH1[0][spin][Mc_AN][h_AN][i][j] - ResidualH1[1][spin][Mc_AN][h_AN][i][j]; /* y */
- or = ResidualH1[dim][spin][Mc_AN][h_AN][i][j]; /* OptResidualH */
- H[spin][Mc_AN][h_AN][i][j] = h - alpha*(al*or + (s-al*y)*be);
+ orx = ResidualH1[dim][spin][Mc_AN][h_AN][i][j]; /* OptResidualH */
+ H[spin][Mc_AN][h_AN][i][j] = h - alpha*(al*orx + (s-al*y)*be);
}
}
Reference in New Issue View Git Blame Copy Permalink