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corrected default r to 0.5*lmin

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大窪 貴洋
2022-07-15 18:44:51 +09:00
parent aec2a2c6d2
commit baa8342e12
3 changed files with 5 additions and 1 deletions
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dump2sq.c
+1 -1
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@@ -369,7 +369,7 @@ int main(int argn, char **argv){
readheader(f, &head); readheader(f, &head);
rewind(f); rewind(f);
if (com.GRmax == -1) com.GRmax = head.lmax*0.5; if (com.GRmax == -1) com.GRmax = head.lmin*0.5;
printf("Maximum cell length = %lf\n", head.lmax); printf("Maximum cell length = %lf\n", head.lmax);
printf("Rmax = %lf\n", com.GRmax); printf("Rmax = %lf\n", com.GRmax);
data = malloc(head.atoms * sizeof(DATA)); data = malloc(head.atoms * sizeof(DATA));
dump2sq.h
+1
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@@ -7,6 +7,7 @@
typedef struct{ typedef struct{
double lx, ly, lz; double lx, ly, lz;
double lmax; double lmax;
double lmin;
double alpha, beta, gamma; double alpha, beta, gamma;
double M[3][3]; double M[3][3];
double M_[3][3]; double M_[3][3];
input.c
+3
View File
@@ -7,6 +7,9 @@ void SetMatrix(HEAD *head){
head->lmax = head->lx; head->lmax = head->lx;
if (head->lmax < head->ly) head->lmax = head->ly; if (head->lmax < head->ly) head->lmax = head->ly;
if (head->lmax < head->lz) head->lmax = head->lz; if (head->lmax < head->lz) head->lmax = head->lz;
head->lmin = head->lx;
if (head->lmin > head->ly) head->lmin = head->ly;
if (head->lmin > head->lz) head->lmin = head->lz;
a = head->lx; a = head->lx;
b = head->ly; b = head->ly;