| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-almo-2/ |
| H A D | TEST_FILES | 2 almo-no-deloc.inp 11 9e-12 -137.557304848837759
3 s-almo-no-deloc.inp 11 2e-5 -376.101195076451177
4 s-almo-no-deloc-odd-ne.inp 11 2e-5 -115.255611348790495
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-almo-2/ |
| H A D | TEST_FILES | 2 almo-no-deloc.inp 11 9e-12 -137.557304848837759
3 s-almo-no-deloc.inp 11 2e-5 -376.101195076451177
4 s-almo-no-deloc-odd-ne.inp 11 2e-5 -115.255611348790495
|
| H A D | TEST_FILES_RESET | 6 almo-no-deloc.inp
10 s-almo-no-deloc.inp
|
| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | wrmodef.f90 | 32 real(wp),allocatable :: tmp(:,:),pop(:),deloc(:),xtyp(:,:) local
49 & tmp(3*n,3*n), pop(n), deloc(3*n), xtyp(3*n,3),&
85 deloc(root)=1.d0/(norm+1.d-8)
131 ttyp(root)=ttyp(root)+10.*deloc(root)**2
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/ |
| H A D | GNUmakefile | 10 SUBDIRS = deloc mepgs tropt neb string
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/ |
| H A D | GNUmakefile | 10 SUBDIRS = deloc mepgs tropt neb string
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/deloc/ |
| H A D | GNUmakefile | 5 deloc.o \
|
| H A D | deloc.F | 5 subroutine deloc(periodic, natom, ndim, subroutine
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/deloc/ |
| H A D | GNUmakefile | 5 deloc.o \
|
| H A D | deloc.F | 5 subroutine deloc(periodic, natom, ndim, subroutine
|
| /dports/science/iboview/ibo-view.20150427/examples/claisen/ |
| H A D | ibo029.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo002.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo007.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo003.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo008.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo012.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo014.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo015.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo016.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo019.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo022.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo027.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo034.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo010.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|
| H A D | ibo024.inp | 41 {ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2}
|