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remove ucell.label in Read_PAO #15

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Merged
mohanchen merged 2 commits into from
May 5, 2021
Merged

remove ucell.label in Read_PAO #15

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8198370
read atom type from .orb file
maki49 May 3, 2021
a2a4e9c
read label without check
maki49 May 4, 2021
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10 changes: 8 additions & 2 deletions ABACUS.develop/source/src_lcao/ORB_read.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -822,11 +822,17 @@ void LCAO_Orbitals::read_orb_file(
{
TITLE("LCAO_Orbitals","read_orb_file");
char word[80];
string orb_label;
if (MY_RANK == 0)
{
while (ifs.good())
{
ifs >> word;
if (std::strcmp(word, "Element") == 0)
{
ifs >> orb_label;
continue;
}
if (std::strcmp(word, "Lmax") == 0)
{
ifs >> lmax;
Expand Down Expand Up @@ -1021,7 +1027,7 @@ void LCAO_Orbitals::read_orb_file(
ofs_running << setw(12) << unit << endl;

ao[it].phiLN[count].set_orbital_info(
ucell.atoms[it].label,
orb_label,
it, //type
L, //angular momentum L
N, // number of orbitals of this L
Expand All @@ -1046,7 +1052,7 @@ void LCAO_Orbitals::read_orb_file(
}
ao[it].set_orbital_info(
it, // type
ucell.atoms[it].label, // label
orb_label, // label
lmax,
nchi,
total_nchi); //copy twice !
Expand Down