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https://github.com/TREX-CoE/trexio.git
synced 2024-08-24 22:21:43 +02:00
Improved usize
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parent
b0dc33d97b
commit
7e9a3077d3
@ -129,8 +129,7 @@ pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode>
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rc_return(rc, data)
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}
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pub fn write_{group_l}_{element_l}<T>(trex_file: File, data: T) -> Result<(), ExitCode>
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where {type_c}: From<T> {
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pub fn write_{group_l}_{element_l}(trex_file: File, data: {type_r}) -> Result<(), ExitCode> {
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let data: {type_c} = data.try_into().unwrap();
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let rc = unsafe { c::trexio_write_{group}_{element}_64(trex_file, data) };
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rc_return(rc, ())
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@ -22,7 +22,7 @@ pub fn test_write(file_name: &str, back_end: BackEnd) {
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let nucleus_num = 12;
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let state_id = 2;
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let charge = vec![6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.0f64];
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let coord = vec![ 0.00000000, 1.39250319 , 0.00 ,
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let coord = vec![ 0.00000000f64, 1.39250319 , 0.00 ,
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-1.20594314, 0.69625160 , 0.00 ,
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-1.20594314, -0.69625160 , 0.00 ,
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0.00000000, -1.39250319 , 0.00 ,
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@ -84,6 +84,13 @@ pub fn test_write(file_name: &str, back_end: BackEnd) {
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trexio::write_mo_num(trex_file, mo_num).unwrap();
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}
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let mut energy = Vec::with_capacity(mo_num);
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for i in 0..mo_num {
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let e: f64 = i as f64 -100.0f64;
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energy.push(e);
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}
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println!("{:#?}", energy);
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trexio::close(trex_file).expect("Unable to close File");
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}
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