--- 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