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Fix cell and virial transpose bug in dp_ipi #1353

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merged 3 commits into from
Dec 15, 2021
Merged

Fix cell and virial transpose bug in dp_ipi #1353

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37a4510
Fix cell and virial transpose bug in dp_ipi
njzjz Dec 13, 2021
edc4803
fix dbox
njzjz Dec 14, 2021
2ec3574
fix
njzjz Dec 14, 2021
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4 changes: 2 additions & 2 deletions source/ipi/driver.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -158,7 +158,7 @@ int main(int argc, char * argv[])
readbuffer_ (&socket, (char *)(cell_h), 9*sizeof(double));
readbuffer_ (&socket, (char *)(cell_ih), 9*sizeof(double));
for (int dd = 0; dd < 9; ++dd){
dbox[dd] = cell_h[dd] * cvt_len;
dbox[dd] = cell_ih[dd] * cvt_len;
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Have you checked what is cell_ih? does it the transpose of cell_h or the inverse of cell_h?

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@njzjz njzjz Dec 14, 2021 •
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Oh the manual said it is the inverse matrix... I didn't realize the difference between them.

The serversocket will then send a string “POSDATA”, then nine floats for the cell vectormatrix, then another nine floats for the inverse matrix.

(page 33)

}
region.reinitBox (&dbox[0]);

Expand Down Expand Up @@ -209,7 +209,7 @@ int main(int argc, char * argv[])
msg_buff[ii] = dforce[ii] * icvt_f;
}
for (int ii = 0; ii < 9; ++ii){
virial[ii] = dvirial[ii] * icvt_ener * (1.0);
virial[ii] = dvirial[(ii%3)*3+(ii/3)] * icvt_ener * (1.0);
}
if (b_verb) std::cout << "# energy of sys. : " << std::scientific << std::setprecision(10) << dener << std::endl;
writebuffer_ (&socket, msg_forceready, MSGLEN);
Expand Down