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/dports/math/concorde/concorde/INCLUDE/
H A Dpqsets.h155 #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 …]
/dports/cad/gmsh/gmsh-4.9.2-source/contrib/blossom/concorde97/XSTUFF/
H A DXpqsets.h124 #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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_period_efield_types.F44 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 …]
H A Defield_utils.F112 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 …]
H A Dfist_efield_types.F48 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)
H A Defield_tb_methods.F88 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 …]
H A Dec_efield_local.F124 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 …]
H A Dqs_efield_local.F129 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_period_efield_types.F44 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 …]
H A Defield_utils.F112 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 …]
H A Dfist_efield_types.F48 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)
H A Defield_tb_methods.F88 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 …]
H A Dqs_efield_local.F129 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/
H A Dcompute_efield_atom.cpp77 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 …]
H A Dpair_coul_cut_dielectric.cpp41 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 …]
H A Dpair_coul_long_dielectric.cpp48 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 …]
H A Dpair_lj_cut_coul_debye_dielectric.cpp41 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 …]
H A Dpair_lj_cut_coul_cut_dielectric.cpp41 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 …]
H A Dpair_lj_cut_coul_msm_dielectric.cpp50 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/
H A Dpspw_efield.F35 > 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 …]
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dfix_efield.cpp107 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Ddipole_efield.F16 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 …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Doptical.F318 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 …]
H A Dreoptical.F9 . 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)
/dports/science/siesta/siesta-4.1.5/Src/fdf/
H A Dfdf_units.py102 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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