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Searched refs:e_conv (Results 1 – 25 of 53) sorted by relevance

123

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/cubecruncher/
H A Dperiodic_table.f9038 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/tools/cubecruncher/
H A Dperiodic_table.f9038 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/
H A Dperiodic_table.F41 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/common/
H A Dperiodic_table.F41 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Dhess_energyinit.F17 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Dhess_energyinit.F17 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/
H A Ddft_scfcvg.F1 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.
H A Ddft_dump_info.F101 write(*,*)' e_conv = ', e_conv
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/
H A Ddft_scfcvg.F1 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.
H A Ddft_dump_info.F101 write(*,*)' e_conv = ', e_conv
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dhnd_property.F46 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dhnd_property.F46 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))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_upf.F131 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_upf.F128 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/input_dft/
H A Dconv_inp.F40 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))
H A Ddft_inpana.F528 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)))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/input_dft/
H A Dconv_inp.F40 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))
H A Ddft_inpana.F528 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)))
/dports/math/z3/z3-z3-4.8.13/src/ast/fpa/
H A Dfpa2bv_rewriter.cpp294 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()
/dports/math/py-z3-solver/z3-z3-4.8.10/src/ast/fpa/
H A Dfpa2bv_rewriter.cpp290 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/
H A Ddft_zora_utils.F668 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.
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/
H A Ddft_zora_utils.F668 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.
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Ddim_grid_quadv0.F313 iAOacc=-nint(log(e_conv))
315 iAOacc=max(iAOacc,-nint(log(e_conv)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/
H A Ddim_grid_quadv0.F313 iAOacc=-nint(log(e_conv))
315 iAOacc=max(iAOacc,-nint(log(e_conv)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/include/
H A Dcdft.fh40 & 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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