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-rw-r--r--science/openmx/files/patch-Mixing__H.c218
1 files changed, 0 insertions, 218 deletions
diff --git a/science/openmx/files/patch-Mixing__H.c b/science/openmx/files/patch-Mixing__H.c
deleted file mode 100644
index ff3e86664dae..000000000000
--- a/science/openmx/files/patch-Mixing__H.c
+++ /dev/null
@@ -1,218 +0,0 @@
---- 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);
-
- }
- }
generated by cgit v1.2.3 (git 2.25.1) at 2025-08-29 15:07:05 +0000