/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/cubecruncher/ |
H A D | periodic_table.f90 | 38 INTEGER :: e_conv ( 0:3 ) component 101 ptable(0) % e_conv(0:3) = (/ 0, 0, 0, 0 /) 112 ptable(1) % e_conv(0:3) = (/ 1, 0, 0, 0 /) 123 ptable(2) % e_conv(0:3) = (/ 2, 0, 0, 0 /) 134 ptable(3) % e_conv(0:3) = (/ 3, 0, 0, 0 /) 145 ptable(4) % e_conv(0:3) = (/ 4, 0, 0, 0 /) 156 ptable(5) % e_conv(0:3) = (/ 4, 1, 0, 0 /) 167 ptable(6) % e_conv(0:3) = (/ 4, 2, 0, 0 /) 178 ptable(7) % e_conv(0:3) = (/ 4, 3, 0, 0 /) 189 ptable(8) % e_conv(0:3) = (/ 4, 4, 0, 0 /) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tools/cubecruncher/ |
H A D | periodic_table.f90 | 38 INTEGER :: e_conv ( 0:3 ) component 101 ptable(0) % e_conv(0:3) = (/ 0, 0, 0, 0 /) 112 ptable(1) % e_conv(0:3) = (/ 1, 0, 0, 0 /) 123 ptable(2) % e_conv(0:3) = (/ 2, 0, 0, 0 /) 134 ptable(3) % e_conv(0:3) = (/ 3, 0, 0, 0 /) 145 ptable(4) % e_conv(0:3) = (/ 4, 0, 0, 0 /) 156 ptable(5) % e_conv(0:3) = (/ 4, 1, 0, 0 /) 167 ptable(6) % e_conv(0:3) = (/ 4, 2, 0, 0 /) 178 ptable(7) % e_conv(0:3) = (/ 4, 3, 0, 0 /) 189 ptable(8) % e_conv(0:3) = (/ 4, 4, 0, 0 /) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/ |
H A D | periodic_table.F | 41 INTEGER :: e_conv(0:3) component 132 ptable(0)%e_conv(0:3) = (/0, 0, 0, 0/) 142 ptable(1)%e_conv(0:3) = (/1, 0, 0, 0/) 152 ptable(2)%e_conv(0:3) = (/2, 0, 0, 0/) 162 ptable(3)%e_conv(0:3) = (/3, 0, 0, 0/) 172 ptable(4)%e_conv(0:3) = (/4, 0, 0, 0/) 182 ptable(5)%e_conv(0:3) = (/4, 1, 0, 0/) 192 ptable(6)%e_conv(0:3) = (/4, 2, 0, 0/) 202 ptable(7)%e_conv(0:3) = (/4, 3, 0, 0/) 212 ptable(8)%e_conv(0:3) = (/4, 4, 0, 0/) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/common/ |
H A D | periodic_table.F | 41 INTEGER :: e_conv(0:3) component 132 ptable(0)%e_conv(0:3) = (/0, 0, 0, 0/) 142 ptable(1)%e_conv(0:3) = (/1, 0, 0, 0/) 152 ptable(2)%e_conv(0:3) = (/2, 0, 0, 0/) 162 ptable(3)%e_conv(0:3) = (/3, 0, 0, 0/) 172 ptable(4)%e_conv(0:3) = (/4, 0, 0, 0/) 182 ptable(5)%e_conv(0:3) = (/4, 1, 0, 0/) 192 ptable(6)%e_conv(0:3) = (/4, 2, 0, 0/) 202 ptable(7)%e_conv(0:3) = (/4, 3, 0, 0/) 212 ptable(8)%e_conv(0:3) = (/4, 4, 0, 0/) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | hess_energyinit.F | 17 double precision ithresh,tol_rho,tol_rho_rd,e_conv, 163 if (.not.rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,e_conv))then 164 e_conv=1d-7 166 e_conv=min(e_conv,1d-7) 168 if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
H A D | hess_energyinit.F | 17 double precision ithresh,tol_rho,tol_rho_rd,e_conv, 163 if (.not.rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,e_conv))then 164 e_conv=1d-7 166 e_conv=min(e_conv,1d-7) 168 if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
H A D | dft_scfcvg.F | 1 subroutine dft_scfcvg(rms, derr, etold, etnew, e_conv, argument 14 double precision e_conv ! [input] 38 ENERGY = e_conv.gt.0 53 if (abde.lt.e_conv)e_conv_logical = .true.
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H A D | dft_dump_info.F | 101 write(*,*)' e_conv = ', e_conv
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
H A D | dft_scfcvg.F | 1 subroutine dft_scfcvg(rms, derr, etold, etnew, e_conv, argument 14 double precision e_conv ! [input] 38 ENERGY = e_conv.gt.0 53 if (abde.lt.e_conv)e_conv_logical = .true.
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H A D | dft_dump_info.F | 101 write(*,*)' e_conv = ', e_conv
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | hnd_property.F | 46 double precision ithresh, tthresh, e_conv, tol_rho, tol_rho_rd 216 if (.not.rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,e_conv))then 217 e_conv=1d-7 219 e_conv=min(e_conv,1d-7) 221 if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | hnd_property.F | 46 double precision ithresh, tthresh, e_conv, tol_rho, tol_rho_rd 216 if (.not.rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,e_conv))then 217 e_conv=1d-7 219 e_conv=min(e_conv,1d-7) 221 if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_upf.F | 131 pot%econf(0:3) = ptable(ncore)%e_conv(0:3) 139 pot%econf(0:3) = pot%econf(0:3) - ptable(2)%e_conv(0:3) 141 pot%econf(0:3) = pot%econf(0:3) - ptable(10)%e_conv(0:3) 143 pot%econf(0:3) = pot%econf(0:3) - ptable(18)%e_conv(0:3) 145 pot%econf(0:3) = pot%econf(0:3) - ptable(18)%e_conv(0:3) 148 pot%econf(0:3) = pot%econf(0:3) - ptable(36)%e_conv(0:3) 150 pot%econf(0:3) = pot%econf(0:3) - ptable(36)%e_conv(0:3) 153 pot%econf(0:3) = pot%econf(0:3) - ptable(54)%e_conv(0:3) 155 pot%econf(0:3) = pot%econf(0:3) - ptable(36)%e_conv(0:3) 159 pot%econf(0:3) = pot%econf(0:3) - ptable(54)%e_conv(0:3) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_upf.F | 128 pot%econf(0:3) = ptable(ncore)%e_conv(0:3) 136 pot%econf(0:3) = pot%econf(0:3) - ptable(2)%e_conv(0:3) 138 pot%econf(0:3) = pot%econf(0:3) - ptable(10)%e_conv(0:3) 140 pot%econf(0:3) = pot%econf(0:3) - ptable(18)%e_conv(0:3) 142 pot%econf(0:3) = pot%econf(0:3) - ptable(18)%e_conv(0:3) 145 pot%econf(0:3) = pot%econf(0:3) - ptable(36)%e_conv(0:3) 147 pot%econf(0:3) = pot%econf(0:3) - ptable(36)%e_conv(0:3) 150 pot%econf(0:3) = pot%econf(0:3) - ptable(54)%e_conv(0:3) 152 pot%econf(0:3) = pot%econf(0:3) - ptable(36)%e_conv(0:3) 156 pot%econf(0:3) = pot%econf(0:3) - ptable(54)%e_conv(0:3) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/input_dft/ |
H A D | conv_inp.F | 40 double precision e_conv, d_conv, g_conv, dampon, dampoff, diison, 72 100 if (.not. inp_f(e_conv)) then 75 e_conv = 1.d-6 77 if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv))
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H A D | dft_inpana.F | 528 write(LuOut,9035)e_conv 994 if (.not.rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,e_conv)) 1004 if (10.d0**(-itol2e).gt.(1.0d-1*e_conv))then 1005 itol2e = -nint(log10(1.0d-1*e_conv)) 1020 if (tol_rho.gt.(1.0d-3*e_conv))then 1021 tol_rho = 1.0d-3*e_conv 1032 iAOacc=-nint(log(e_conv)) 1034 iAOacc=max(iAOacc,-nint(log(e_conv)))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/input_dft/ |
H A D | conv_inp.F | 40 double precision e_conv, d_conv, g_conv, dampon, dampoff, diison, 72 100 if (.not. inp_f(e_conv)) then 75 e_conv = 1.d-6 77 if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv))
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H A D | dft_inpana.F | 528 write(LuOut,9035)e_conv 991 if (.not.rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,e_conv)) 1001 if (10.d0**(-itol2e).gt.(1.0d-1*e_conv))then 1002 itol2e = -nint(log10(1.0d-1*e_conv)) 1017 if (tol_rho.gt.(1.0d-3*e_conv))then 1018 tol_rho = 1.0d-3*e_conv 1029 iAOacc=-nint(log(e_conv)) 1031 iAOacc=max(iAOacc,-nint(log(e_conv)))
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/dports/math/z3/z3-z3-4.8.13/src/ast/fpa/ |
H A D | fpa2bv_rewriter.cpp | 294 expr_ref e_conv(m), res(m); in convert_term() local 297 (*this)(e, e_conv); in convert_term() 300 tout << "converted term: " << mk_ismt2_pp(e_conv, m) << std::endl;); in convert_term() 303 SASSERT(fu().is_bv2rm(e_conv)); in convert_term() 305 rw(to_app(e_conv)->get_arg(0), bv_rm); in convert_term() 309 SASSERT(fu().is_fp(e_conv)); in convert_term() 311 m_cfg.m_conv.split_fp(e_conv, sgn, exp, sig); in convert_term()
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/dports/math/py-z3-solver/z3-z3-4.8.10/src/ast/fpa/ |
H A D | fpa2bv_rewriter.cpp | 290 expr_ref e_conv(m), res(m); in convert_term() local 293 (*this)(e, e_conv); in convert_term() 296 tout << "converted term: " << mk_ismt2_pp(e_conv, m) << std::endl;); in convert_term() 299 SASSERT(fu().is_bv2rm(e_conv)); in convert_term() 301 rw(to_app(e_conv)->get_arg(0), bv_rm); in convert_term() 305 SASSERT(fu().is_fp(e_conv)); in convert_term() 307 m_cfg.m_conv.split_fp(e_conv, sgn, exp, sig); in convert_term()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/ |
H A D | dft_zora_utils.F | 668 subroutine dft_zora_scfcvg(rms, derr, etold, etnew, e_conv, argument 681 double precision e_conv ! [input] 705 ENERGY = e_conv.gt.0 720 if (abde.lt.e_conv)e_conv_logical = .true.
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/ |
H A D | dft_zora_utils.F | 668 subroutine dft_zora_scfcvg(rms, derr, etold, etnew, e_conv, argument 681 double precision e_conv ! [input] 705 ENERGY = e_conv.gt.0 720 if (abde.lt.e_conv)e_conv_logical = .true.
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
H A D | dim_grid_quadv0.F | 313 iAOacc=-nint(log(e_conv)) 315 iAOacc=max(iAOacc,-nint(log(e_conv)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/ |
H A D | dim_grid_quadv0.F | 313 iAOacc=-nint(log(e_conv)) 315 iAOacc=max(iAOacc,-nint(log(e_conv)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/include/ |
H A D | cdft.fh | 40 & e_conv, d_conv, g_conv, delta_ac, e_homo, 87 & tol_rho, radius, hl_tol, e_conv, d_conv, g_conv,
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