Searched refs:old_hessian (Results 1 – 7 of 7) sorted by relevance
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/mepgs/ |
H A D | mepgs_drv.F | 641 logical old_hessian 655 old_hessian=.false. 658 if (old_hessian) then 1761 logical old_hessian 1775 old_hessian=.false. 1778 if (old_hessian) then 1892 logical old_hessian 1909 old_hessian = .true. 1913 10 old_hessian = .false. 1926 old_hessian = .true. [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/mepgs/ |
H A D | mepgs_drv.F | 635 logical old_hessian 649 old_hessian=.false. 652 if (old_hessian) then 1755 logical old_hessian 1769 old_hessian=.false. 1772 if (old_hessian) then 1886 logical old_hessian 1903 old_hessian = .true. 1907 10 old_hessian = .false. 1920 old_hessian = .true. [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/tropt/ |
H A D | tropt_drv.F | 389 logical old_hessian 403 old_hessian=.false. 404 if(inhess.ne.1) call tropt_check_hess(nvar, old_hessian) 406 if (old_hessian) then 908 subroutine tropt_check_hess(nvar, old_hessian) argument 915 logical old_hessian 932 old_hessian = .true. 936 10 old_hessian = .false. 949 old_hessian = .true. 953 30 old_hessian = .false. [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/tropt/ |
H A D | tropt_drv.F | 389 logical old_hessian 403 old_hessian=.false. 404 if(inhess.ne.1) call tropt_check_hess(nvar, old_hessian) 406 if (old_hessian) then 907 subroutine tropt_check_hess(nvar, old_hessian) argument 914 logical old_hessian 931 old_hessian = .true. 935 10 old_hessian = .false. 948 old_hessian = .true. 952 30 old_hessian = .false. [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/driver/ |
H A D | opt_drv.F | 358 logical old_hessian 372 old_hessian=.false. 373 if(inhess.ne.1) call driver_opt_check_hess(nvar, old_hessian) 375 if (old_hessian) then 926 subroutine driver_opt_check_hess(nvar, old_hessian) argument 933 logical old_hessian 948 old_hessian = .true. 952 10 old_hessian = .false. 955 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/driver/ |
H A D | opt_drv.F | 358 logical old_hessian 372 old_hessian=.false. 373 if(inhess.ne.1) call driver_opt_check_hess(nvar, old_hessian) 375 if (old_hessian) then 927 subroutine driver_opt_check_hess(nvar, old_hessian) argument 934 logical old_hessian 949 old_hessian = .true. 953 10 old_hessian = .false. 956 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/cdft/ |
H A D | cdft.py | 501 self.old_hessian = hess
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