/dports/math/concorde/concorde/INCLUDE/ |
H A D | pqsets.h | 155 #define CCpq_set_ADD_WORK(x,s,efield,dir) { \ argument 156 (x)->efield.ptr1 = (s).dir; \ 157 (x)->efield.ptr2 = (CCpq_node *) NULL; \ 170 #define CCpq_set_ADD_LEFT(x,s,efield) CCpq_set_ADD_WORK(x,s,efield,left) argument 175 #define CCpq_set_ADD_RIGHT(x,s,efield) CCpq_set_ADD_WORK(x,s,efield,right) argument 179 #define CCpq_set_ADD(x,s,efield) CCpq_set_ADD_LEFT(x,s,efield) argument 189 CCpq_set_PTR_REPLACE((x)->efield.ptr1->efield,(x), \ 199 CCpq_set_PTR_REPLACE((x)->efield.ptr2->efield,(x), \ 219 CCpq_set_PTR_REPLACE((x)->efield.ptr1->efield,(x), \ 229 CCpq_set_PTR_REPLACE((x)->efield.ptr2->efield,(x), \ [all …]
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/dports/cad/gmsh/gmsh-4.9.2-source/contrib/blossom/concorde97/XSTUFF/ |
H A D | Xpqsets.h | 124 #define PQ_set_ADD_WORK(x,s,efield,dir) { \ argument 125 (x)->efield.ptr1 = (s).dir; \ 126 (x)->efield.ptr2 = (PQ_node *) NULL; \ 139 #define PQ_set_ADD_LEFT(x,s,efield) PQ_set_ADD_WORK(x,s,efield,left) argument 144 #define PQ_set_ADD_RIGHT(x,s,efield) PQ_set_ADD_WORK(x,s,efield,right) argument 148 #define PQ_set_ADD(x,s,efield) PQ_set_ADD_LEFT(x,s,efield) argument 157 PQ_set_PTR_REPLACE((x)->efield.ptr1->efield,(x),(x)->efield.ptr2); \ 166 PQ_set_PTR_REPLACE((x)->efield.ptr2->efield,(x),(x)->efield.ptr1);\ 185 PQ_set_PTR_REPLACE((x)->efield.ptr1->efield,(x),(x)->efield.ptr2); \ 194 PQ_set_PTR_REPLACE((x)->efield.ptr2->efield,(x),(x)->efield.ptr1);\ [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_period_efield_types.F | 44 SUBROUTINE init_efield_matrices(efield) argument 55 IF (ASSOCIATED(efield)) THEN 64 ALLOCATE (efield) 65 NULLIFY (efield%cosmat) 66 NULLIFY (efield%sinmat) 67 NULLIFY (efield%dipmat) 69 efield%field_energy = field_energy 70 efield%polarisation = polarisation 106 IF (ASSOCIATED(efield)) THEN 107 IF (ASSOCIATED(efield%sinmat) .AND. ASSOCIATED(efield%cosmat)) THEN [all …]
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H A D | efield_utils.F | 112 energy%efield = efield_ener 141 efield => dft_control%efield_fields(i)%efield 144 IF (DOT_PRODUCT(efield%polarisation, efield%polarisation) == 0) THEN 147 … pol(:) = efield%polarisation(:)/(SQRT(DOT_PRODUCT(efield%polarisation, efield%polarisation))) 151 (sim_step .LE. efield%envelop_i_vars(2) .OR. efield%envelop_i_vars(2) .LT. 0)) THEN 156 … IF (sim_step .GE. efield%envelop_i_vars(1) .AND. sim_step .LE. efield%envelop_i_vars(2)) & 157 …strength = strength*(sim_step - efield%envelop_i_vars(1))/(efield%envelop_i_vars(2) - efield%envel… 158 … IF (sim_step .GE. efield%envelop_i_vars(3) .AND. sim_step .LE. efield%envelop_i_vars(4)) & 159 …strength = strength*(efield%envelop_i_vars(4) - sim_step)/(efield%envelop_i_vars(4) - efield%envel… 165 … env = EXP(-0.5_dp*((sim_time - efield%envelop_r_vars(1))/efield%envelop_r_vars(2))**2.0_dp) [all …]
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H A D | fist_efield_types.F | 48 SUBROUTINE read_efield_section(input_section, efield) argument 50 TYPE(fist_efield_type), POINTER :: efield local 58 IF (.NOT. ASSOCIATED(efield)) ALLOCATE (efield) 62 CALL section_vals_get(tmp_section, explicit=efield%apply_field) 63 IF (efield%apply_field) THEN 65 efield%polarisation(1:3) = pp(1:3) 67 efield%dfilter(1:3) = pp(1:3) 68 CALL section_vals_val_get(tmp_section, "INTENSITY", r_val=efield%strength) 69 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", l_val=efield%displacement)
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H A D | efield_tb_methods.F | 88 energy%efield = 0.0_dp 237 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) + fdir*fij(1:3) 238 force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fdir*fij(1:3) 240 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) + fdir*fij(1:3) 241 force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fdir*fij(1:3) 433 … force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) + fdir*fij(1:3) 434 … force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fdir*fij(1:3) 491 … force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) - fdir*fij(1:3) 572 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb) 576 CALL set_qs_env(qs_env, efield=efield) [all …]
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H A D | ec_efield_local.F | 124 efield => ec_env%efield 125 CALL init_efield_matrices(efield) 134 CALL set_efield_matrices(efield=efield, dipmat=dipmat) 135 ec_env%efield => efield 175 TYPE(efield_berry_type), POINTER :: efield local 194 efield => ec_env%efield 197 dft_control%efield_fields(1)%efield%strength 217 … force(ikind)%efield(idir, iatom) = force(ikind)%efield(idir, iatom) - fieldpol(idir)*charge 228 dipmat => efield%dipmat 362 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) & [all …]
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H A D | qs_efield_local.F | 129 CALL get_qs_env(qs_env=qs_env, efield=efield, matrix_s=matrix_s) 130 CALL init_efield_matrices(efield) 138 CALL set_efield_matrices(efield=efield, dipmat=dipmat) 139 CALL set_qs_env(qs_env=qs_env, efield=efield) 196 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb) 199 dft_control%efield_fields(1)%efield%strength 219 … force(ikind)%efield(idir, iatom) = force(ikind)%efield(idir, iatom) - fieldpol(idir)*charge 227 dipmat => efield%dipmat 237 energy%efield = ener_field 375 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_period_efield_types.F | 44 SUBROUTINE init_efield_matrices(efield) argument 55 IF (ASSOCIATED(efield)) THEN 64 ALLOCATE (efield) 65 NULLIFY (efield%cosmat) 66 NULLIFY (efield%sinmat) 67 NULLIFY (efield%dipmat) 69 efield%field_energy = field_energy 70 efield%polarisation = polarisation 106 IF (ASSOCIATED(efield)) THEN 107 IF (ASSOCIATED(efield%sinmat) .AND. ASSOCIATED(efield%cosmat)) THEN [all …]
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H A D | efield_utils.F | 112 energy%efield = efield_ener 141 efield => dft_control%efield_fields(i)%efield 144 IF (DOT_PRODUCT(efield%polarisation, efield%polarisation) == 0) THEN 147 … pol(:) = efield%polarisation(:)/(SQRT(DOT_PRODUCT(efield%polarisation, efield%polarisation))) 151 (sim_step .LE. efield%envelop_i_vars(2) .OR. efield%envelop_i_vars(2) .LT. 0)) THEN 156 … IF (sim_step .GE. efield%envelop_i_vars(1) .AND. sim_step .LE. efield%envelop_i_vars(2)) & 157 …strength = strength*(sim_step - efield%envelop_i_vars(1))/(efield%envelop_i_vars(2) - efield%envel… 158 … IF (sim_step .GE. efield%envelop_i_vars(3) .AND. sim_step .LE. efield%envelop_i_vars(4)) & 159 …strength = strength*(efield%envelop_i_vars(4) - sim_step)/(efield%envelop_i_vars(4) - efield%envel… 165 … env = EXP(-0.5_dp*((sim_time - efield%envelop_r_vars(1))/efield%envelop_r_vars(2))**2.0_dp) [all …]
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H A D | fist_efield_types.F | 48 SUBROUTINE read_efield_section(input_section, efield) argument 50 TYPE(fist_efield_type), POINTER :: efield local 58 IF (.NOT. ASSOCIATED(efield)) ALLOCATE (efield) 62 CALL section_vals_get(tmp_section, explicit=efield%apply_field) 63 IF (efield%apply_field) THEN 65 efield%polarisation(1:3) = pp(1:3) 67 efield%dfilter(1:3) = pp(1:3) 68 CALL section_vals_val_get(tmp_section, "INTENSITY", r_val=efield%strength) 69 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", l_val=efield%displacement)
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H A D | efield_tb_methods.F | 88 energy%efield = 0.0_dp 237 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) + fdir*fij(1:3) 238 force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fdir*fij(1:3) 240 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) + fdir*fij(1:3) 241 force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fdir*fij(1:3) 432 … force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) + fdir*fij(1:3) 433 … force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fdir*fij(1:3) 490 … force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) - fdir*fij(1:3) 571 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb) 575 CALL set_qs_env(qs_env, efield=efield) [all …]
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H A D | qs_efield_local.F | 129 CALL get_qs_env(qs_env=qs_env, efield=efield, matrix_s=matrix_s) 130 CALL init_efield_matrices(efield) 138 CALL set_efield_matrices(efield=efield, dipmat=dipmat) 139 CALL set_qs_env(qs_env=qs_env, efield=efield) 196 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb) 199 dft_control%efield_fields(1)%efield%strength 219 … force(ikind)%efield(idir, iatom) = force(ikind)%efield(idir, iatom) - fieldpol(idir)*charge 227 dipmat => efield%dipmat 237 energy%efield = ener_field 375 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) & [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | compute_efield_atom.cpp | 77 memory->destroy(efield); in ~ComputeEfieldAtom() 135 memory->destroy(efield); in compute_peratom() 138 array_atom = efield; in compute_peratom() 160 efield[i][j] = 0.0; in compute_peratom() 189 efield[i][0] = 0.0; in compute_peratom() 190 efield[i][1] = 0.0; in compute_peratom() 191 efield[i][2] = 0.0; in compute_peratom() 205 buf[m++] = efield[i][0]; in pack_reverse_comm() 206 buf[m++] = efield[i][1]; in pack_reverse_comm() 207 buf[m++] = efield[i][2]; in pack_reverse_comm() [all …]
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H A D | pair_coul_cut_dielectric.cpp | 41 efield = nullptr; in PairCoulCutDielectric() 49 memory->destroy(efield); in ~PairCoulCutDielectric() 63 memory->destroy(efield); in compute() 65 memory->create(efield, nmax, 3, "pair:efield"); in compute() 107 efield[i][0] = sf * norm[i][0]; in compute() 108 efield[i][1] = sf * norm[i][1]; in compute() 109 efield[i][2] = sf * norm[i][2]; in compute() 111 efield[i][0] = efield[i][1] = efield[i][2] = 0; in compute() 137 efield[i][0] += delx * efield_i; in compute() 138 efield[i][1] += dely * efield_i; in compute() [all …]
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H A D | pair_coul_long_dielectric.cpp | 48 efield = nullptr; in PairCoulLongDielectric() 56 memory->destroy(efield); in ~PairCoulLongDielectric() 76 memory->destroy(efield); in compute() 78 memory->create(efield, nmax, 3, "pair:efield"); in compute() 116 efield[i][0] = sf * norm[i][0]; in compute() 117 efield[i][1] = sf * norm[i][1]; in compute() 118 efield[i][2] = sf * norm[i][2]; in compute() 120 efield[i][0] = efield[i][1] = efield[i][2] = 0; in compute() 175 efield[i][0] += delx * efield_i; in compute() 176 efield[i][1] += dely * efield_i; in compute() [all …]
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H A D | pair_lj_cut_coul_debye_dielectric.cpp | 41 efield = nullptr; in PairLJCutCoulDebyeDielectric() 50 memory->destroy(efield); in ~PairLJCutCoulDebyeDielectric() 66 memory->destroy(efield); in compute() 69 memory->create(efield, nmax, 3, "pair:efield"); in compute() 112 efield[i][0] = sf * norm[i][0]; in compute() 113 efield[i][1] = sf * norm[i][1]; in compute() 114 efield[i][2] = sf * norm[i][2]; in compute() 116 efield[i][0] = efield[i][1] = efield[i][2] = 0; in compute() 158 efield[i][0] += delx * efield_i; in compute() 159 efield[i][1] += dely * efield_i; in compute() [all …]
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H A D | pair_lj_cut_coul_cut_dielectric.cpp | 41 efield = nullptr; in PairLJCutCoulCutDielectric() 50 memory->destroy(efield); in ~PairLJCutCoulCutDielectric() 65 memory->destroy(efield); in compute() 68 memory->create(efield, nmax, 3, "pair:efield"); in compute() 111 efield[i][0] = sf * norm[i][0]; in compute() 112 efield[i][1] = sf * norm[i][1]; in compute() 113 efield[i][2] = sf * norm[i][2]; in compute() 115 efield[i][0] = efield[i][1] = efield[i][2] = 0; in compute() 154 efield[i][0] += delx * efield_i; in compute() 155 efield[i][1] += dely * efield_i; in compute() [all …]
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H A D | pair_lj_cut_coul_msm_dielectric.cpp | 50 efield = nullptr; in PairLJCutCoulMSMDielectric() 58 memory->destroy(efield); in ~PairLJCutCoulMSMDielectric() 93 if (!efield || atom->nmax > nmax) { in compute() 94 if (efield) memory->destroy(efield); in compute() 138 efield[i][0] = sf * norm[i][0]; in compute() 139 efield[i][1] = sf * norm[i][1]; in compute() 140 efield[i][2] = sf * norm[i][2]; in compute() 142 efield[i][0] = efield[i][1] = efield[i][2] = 0; in compute() 208 efield[i][0] += delx * efield_i; in compute() 209 efield[i][1] += dely * efield_i; in compute() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/ |
H A D | pspw_efield.F | 35 > mt_dbl,3,efield)) then 36 efield(1) = 0.0d0 37 efield(2) = 0.0d0 38 efield(3) = 0.0d0 102 write(unit,1190) efield 173 energy = dipole(1)*efield(1) 174 > + dipole(2)*efield(2) 175 > + dipole(3)*efield(3) 264 fion(1,i) = fion(1,i) - qii*efield(1) 265 fion(2,i) = fion(2,i) - qii*efield(2) [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix_efield.cpp | 107 efield = NULL; in FixEfield() 117 memory->destroy(efield); in ~FixEfield() 205 memory->destroy(efield); in post_force() 206 memory->create(efield,maxatom,3,"efield:efield"); in post_force() 224 else if (xstyle == ATOM && efield) in post_force() 225 input->variable->compute_atom(xvar,igroup,&efield[0][0],3,0); in post_force() 227 else if (ystyle == ATOM && efield) in post_force() 230 else if (zstyle == ATOM && efield) in post_force() 237 if (xstyle == ATOM) f[i][0] += qe2f * q[i]*efield[i][0]; in post_force() 239 if (ystyle == ATOM) f[i][1] += qe2f * q[i]*efield[i][1]; in post_force() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | dipole_efield.F | 16 real*8 efield(3),efield_center(3) local 40 efield(1) = efield0(1) 41 efield(2) = efield0(2) 42 efield(3) = efield0(3) 78 real*8 efield(3),efield_center(3) local 117 real*8 efield(3),efield_center(3) local 167 real*8 efield(3),efield_center(3) local 301 real*8 efield(3),efield_center(3) local 809 edpol = dipole(1) * efield(1) 810 > + dipole(2) * efield(2) [all …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | optical.F | 318 dmod = dmod + efield(ix)**2 322 efield(ix) = efield(ix)/dsqrt(dmod) 332 & (efield(ix),ix=1,3) 341 dmod = dmod + efield(ix)**2 345 efield(ix) = efield(ix)/dsqrt(dmod) 356 if (dabs(efield(ix)).lt.tiny) then 363 if (dabs(efield(ix)).lt.dmod) then 364 dmod = dabs(efield(ix)) 380 inplane(1,2) = inplane(2,1)*efield(3) - inplane(3,1)*efield(2) 381 inplane(2,2) = inplane(3,1)*efield(1) - inplane(1,1)*efield(3) [all …]
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H A D | reoptical.F | 9 . efield,nbands,option,escissor) 69 real(dp) displ, wmin, wmax, efield(3), smooth 84 efield(ix) = 0.0d0 173 efield(1) = fdf_breals(pline,1) 174 efield(2) = fdf_breals(pline,2) 175 efield(3) = fdf_breals(pline,3)
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/dports/science/siesta/siesta-4.1.5/Src/fdf/ |
H A D | fdf_units.py | 102 efield = units['efield'] variable 103 efield['V/m'] = '1.d0' 104 efield['V/nm'] = '1.d9' 105 efield['V/Ang'] = '1.d10' 106 efield['V/Bohr'] = '1.8897268d10' 107 efield['Ry/Bohr/e'] = '2.5711273d11' 108 efield['Ha/Bohr/e'] = '5.1422546d11' 109 efield['Har/Bohr/e'] = '5.1422546d11'
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