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/dports/science/octopus/octopus-10.5/src/basis_set/
H A Dorbitalset_inc.F90115 do ist = 1, psib%nst
117 call X(orbitalset_get_coefficients)(os, ndim, psi, psib%ik, psib%has_phase, basisfromstates, &
210 do ist = 1, psib%nst
213 if(psib%has_phase) then
256 select case(psib%status())
259 if(psib%has_phase) then
324 if(psib%has_phase) then
338 … psib%zff_pack(ist, ip) + weight(iorb, ist)*os%eorb_mesh(ip, iorb, idim1, psib%ik)
352 … psib%zff_pack(ist, ip) + weight(iorb, ist)*os%eorb_mesh(ip, iorb, idim, psib%ik)
370 psib%zff_pack(ist,os%sphere%map(ip)) = psib%zff_pack(ist,os%sphere%map(ip)) &
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/dports/science/octopus/octopus-10.5/src/states/
H A Ddensity_inc.F9039 select case(psib%status())
42 do ii = 1, psib%nst_linear
43 ist = psib%linear_to_ist(ii)
45 ff = st%d%kweights(psib%ik)*st%occ(ist, psib%ik)*M_TWO
60 do ii = 1, psib%nst_linear
61 ist = psib%linear_to_ist(ii)
63 ff = st%d%kweights(psib%ik)*st%occ(ist, psib%ik)*M_TWO
69 psi = psib%X(ff_pack)(ii, ip)
84 do ii = 1, psib%nst_linear
85 ist = psib%linear_to_ist(ii)
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H A Dstates_elec_parallel.F90112 ASSERT(associated(this%group%psib))
149 ASSERT(associated(this%group%psib))
175 class(wfs_elec_t), pointer :: psib local
184 psib => this%group%psib(ib, iqn)
189 SAFE_ALLOCATE_TYPE(wfs_elec_t, psib)
201 call psib%do_pack(copy = .false.)
207 call MPI_Get(psib%dff_pack(1, 1), product(psib%pack_size), MPI_FLOAT, &
211 call MPI_Get(psib%zff_pack(1, 1), product(psib%pack_size), MPI_CMPLX, &
235 nullify(psib)
237 call psib%end()
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H A Ddensity.F90143 do ist = 1, psib%nst
144 weight(ist) = this%st%d%kweights(psib%ik)*this%st%occ(psib%ist(ist), psib%ik)
149 select case(psib%status())
154 do ist = 1, psib%nst
162 do ist = 1, psib%nst
167 TOFLOAT(conjg(psib%zff(ip, 1, ist))*psib%zff(ip, 1, ist))
172 do ist = 1, psib%nst
203 TOFLOAT(conjg(psib%zff_pack(ist, ip))*psib%zff_pack(ist, ip))
276 do ist = 1, psib%nst
430 type(wfs_elec_t) :: psib
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H A Dstates_elec_group.F9042 type(wfs_elec_t), pointer :: psib(:, :) !< A set of wave-functions blocks component
63 nullify(this%psib)
87 call this%psib(ib, iq)%end()
92 SAFE_DEALLOCATE_P(this%psib)
127 ASSERT(associated(group_in%psib))
132 SAFE_ALLOCATE(group_out%psib(1:group_out%nblocks, qn_start:qn_end))
136 …call group_in%psib(ib, iqn)%copy_to(group_out%psib(ib, iqn), copy_data = optional_default(copy_dat…
/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Dhamiltonian_elec_base_inc.F90107 (/psib%pack_size(1)/2, 2*accel_max_workgroup_size()/psib%pack_size(1)/))
274 src_ => psib
397 if(this%spin(3,psib%linear_to_ist(ii), psib%ik)>0) then
410 if(this%spin(3,psib%linear_to_ist(ii), psib%ik)>0) then
498 do ist = 1, psib%nst
558 do ist = 1, psib%nst
677 … if(this%spin(3, psib%linear_to_ist(ist), psib%ik) > 0 .and. psib%linear_to_idim(ist)==2) then
679 … else if(this%spin(3, psib%linear_to_ist(ist), psib%ik) < 0 .and. psib%linear_to_idim(ist)==1) then
851 if(this%spin(3,psib%linear_to_ist(ist), psib%ik)>0) then
864 … if(this%spin(3, psib%linear_to_ist(ist), psib%ik) > 0 .and. psib%linear_to_idim(ist)==2) then
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H A Dhamiltonian_elec_inc.F9031 select type (psib)
60 select type (psib)
105 ASSERT(psib%nst == hpsib%nst)
106 ASSERT(psib%ik >= hm%d%kpt%start .and. psib%ik <= hm%d%kpt%end)
115 call psib%do_pack()
123 ASSERT(psib%has_phase)
137 call psib%copy_to(epsib)
139 epsib => psib
336 call psib%end()
412 ASSERT(psib%nst == hpsib%nst)
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H A Dexchange_operator_inc.F9032 type(wfs_elec_t) :: psib, hpsib
41 call psib%end()
54 class(wfs_elec_t), intent(inout) :: psib local
105 do ibatch = 1, psib%nst
106 ist = psib%ist(ibatch)
209 class(wfs_elec_t), intent(inout) :: psib
232 do ibatch = 1, psib%nst
233 ist = psib%ist(ibatch)
287 class(wfs_elec_t), intent(inout) :: psib local
315 do ibatch = 1, psib%nst
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H A Dhamiltonian_abst.F9063 subroutine dhamiltonian_apply(hm, namespace, mesh, psib, hpsib, terms, set_bc)
68 class(batch_t), target, intent(inout) :: psib local
74 subroutine zhamiltonian_apply(hm, namespace, mesh, psib, hpsib, terms, set_bc)
79 class(batch_t), target, intent(inout) :: psib local
85 subroutine dhamiltonian_magnus_apply(hm, namespace, mesh, psib, hpsib, vmagnus, set_phase)
90 class(batch_t), intent(inout) :: psib local
96 subroutine zhamiltonian_magnus_apply(hm, namespace, mesh, psib, hpsib, vmagnus, set_phase)
101 class(batch_t), intent(inout) :: psib local
H A Dprojector_inc.F9032 type(wfs_elec_t) :: psib, ppsib
36 call wfs_elec_init(psib, dim, 1, 1, psi, ik)
41 call psib%end()
63 type(wfs_elec_t), intent(in) :: psib local
83 do ist = 1, psib%nst
110 do ist = 1, psib%nst
117 select case(psib%status())
123 … lpsi(is, idim) = psib%X(ff_linear)(pj(ipj)%sphere%map(is), bind)*pj(ipj)%phase(is, 1, psib%ik)
137 … lpsi(is, idim) = psib%X(ff_pack)(bind, pj(ipj)%sphere%map(is))*pj(ipj)%phase(is, 1, psib%ik)
187 do ist = 1, psib%nst
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/dports/science/octopus/octopus-10.5/src/system/
H A Deigen_rmmdiis_inc.F9052 SAFE_ALLOCATE(psib(1:niter))
64 SAFE_ALLOCATE(psib(iter)%batch)
81 psib(1)%batch => st%group%psib(ib, ik)
93 … call X(mesh_batch_dotp_vector)(gr%mesh, psib(1)%batch, psib(1)%batch, me(2, :), reduce = .false.)
120 call psib(1)%batch%copy_to(psib(2)%batch)
142 … call X(mesh_batch_dotp_vector)(gr%mesh, psib(2)%batch, psib(2)%batch, fr(1, :), reduce = .false.)
144 … call X(mesh_batch_dotp_vector)(gr%mesh, psib(1)%batch, psib(2)%batch, fr(2, :), reduce = .false.)
183 call psib(iter - 1)%batch%copy_to(psib(iter)%batch)
189 call batch_xpay(gr%mesh%np, psib(iter - 1)%batch, lambda, psib(iter)%batch)
290 … call batch_axpy(gr%mesh%np, evec(jj, 1, :), psib(jj)%batch, psib(iter)%batch, a_start = minst)
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H A Dexponential.F90722 call psib%clone_to(psi1b)
723 call psib%clone_to(hpsi1b)
854 do ii = 1, psib%nst
868 do ist = 1, psib%nst
887 …call batch_axpy(mesh%np, TOFLOAT(deltat)*beta(1:psib%nst)*expo(ii,1,1:psib%nst), vb(ii), psib, a_f…
891 call batch_scal(mesh%np, expo(1,1,1:psib%nst), psib, a_full = .false.)
894 … call batch_axpy(mesh%np, beta(1:psib%nst)*expo(ii,1,1:psib%nst), vb(ii), psib, a_full = .false.)
951 call psib%clone_to(psi0)
952 call psib%clone_to(psi1)
953 call psib%clone_to(psi2)
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H A Deigen_evolution_inc.F9066 if (conv + st%group%psib(ib, ik)%nst <= converged) then
67 conv = conv + st%group%psib(ib, ik)%nst
109 call st%group%psib(ib, ik)%do_pack()
112 call hamiltonian_elec_base_set_phase_corr(hm%hm_base, mesh, st%group%psib(ib, ik))
114 call hamiltonian_elec_base_unset_phase_corr(hm%hm_base, mesh, st%group%psib(ib, ik))
117 call mesh_batch_nrm2(mesh, st%group%psib(ib, ik), norm(minst:maxst))
125 call st%group%psib(ib, ik)%do_unpack()
139 call st%group%psib(ib, ik)%do_pack()
145 call st%group%psib(ib, ik)%copy_to(hpsib)
150 call batch_axpy(mesh%np, -st%eigenval(:,ik), st%group%psib(ib, ik), hpsib)
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H A Dcurrent.F90142 type(wfs_elec_t), intent(in) :: psib local
198 SAFE_ALLOCATE(weight(1:psib%nst))
199 do ist = 1, psib%nst
211 call accel_set_kernel_arg(kernel, 0, psib%nst)
249 do ii = 1, psib%nst
254 if(psib%is_packed()) then
333 call st%group%psib(ib, ik)%copy_to(hpsib)
334 call st%group%psib(ib, ik)%copy_to(rhpsib)
335 call st%group%psib(ib, ik)%copy_to(rpsib)
336 call st%group%psib(ib, ik)%copy_to(hrpsib)
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/dports/textproc/p5-Perl-Critic/Perl-Critic-1.140/lib/Perl/Critic/Policy/RegularExpressions/
H A DProhibitCaptureWithoutTest.pm53 my $psib = $elem->sprevious_sibling;
54 while ($psib) {
56 my $op = $psib->content;
58 $psib = $psib->sprevious_sibling;
59 while ($psib) {
62 $psib = $psib->sprevious_sibling;
67 $psib = $psib->sprevious_sibling;
84 my $psib = $stmt->sprevious_sibling;
85 while ($psib) {
86 if ( $psib->isa( 'PPI::Node' ) and
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H A DProhibitUnusedCapture.pm128 my $psib = $elem->sprevious_sibling;
131 return if !$psib;
136 $psib = $psib->sprevious_sibling;
139 $psib = $psib->sprevious_sibling;
163 my @args = $psib->schildren;
221 while ($psib && $psib->isa('PPI::Token::Cast')) {
222 $cast = $psib;
223 $psib = $psib->sprevious_sibling;
238 if ($psib && $psib->content eq q{=~}) {
240 $psib = _skip_lhs($psib);
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/dports/astro/libgal/libgal-0.5.0/eao/
H A Dgal_pn06.c130 double gamb, phib, psib, eps, rt[3][3] ; in gal_pn06() local
140 gal_pfw06 ( GAL_MJD0, GAL_MJ2000, &gamb, &phib, &psib, &eps ) ; in gal_pn06()
146 gal_fw2m ( gamb, phib, psib, eps, rb ) ; in gal_pn06()
152 gal_pfw06 ( date1, date2, &gamb, &phib, &psib, &eps ) ; in gal_pn06()
158 gal_fw2m ( gamb, phib, psib, eps, rbp ) ; in gal_pn06()
171 gal_fw2m ( gamb, phib, psib + dpsi, eps + deps, rbpn ) ; in gal_pn06()
H A Dgal_pfw06_test.c38 double gamb, phib, psib, epsa ; in gal_pfw06_test() local
46 gal_pfw06 ( 2400000.5, 50123.9999, &gamb, &phib, &psib, &epsa ) ; in gal_pfw06_test()
49 gal_vdv ( psib, -0.9501954178013015092e-03, 1e-12, "gal_pfw06", "psib" ) ; in gal_pfw06_test()
/dports/science/octopus/octopus-10.5/src/td/
H A Dpropagation_ops_elec.F90242 call hamiltonian_elec_base_set_phase_corr(hm%hm_base, mesh, st%group%psib(ib, ik))
245 inh_psib = hm%inh_st%group%psib(ib, ik))
247 call exponential_apply_batch(te, namespace, mesh, hm, st%group%psib(ib, ik), dt)
293 call st%group%psib(ib, ik)%copy_to(zpsib_dt)
294 if(st%group%psib(ib, ik)%is_packed()) call zpsib_dt%do_pack(copy = .false.)
299 deltat2 = dt2, inh_psib = hm%inh_st%group%psib(ib, ik))
315 inh_psib = hm%inh_st%group%psib(ib, ik))
322 call density_calc_accumulate(dens_calc, st%group%psib(ib, ik))
348 call st%group%psib(ib, ik)%do_pack(async=.true.)
364 call st%group%psib(ib, ik)%do_unpack(async=.true.)
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H A Dpropagator_etrs.F90194 call st%group%psib(ib, ik)%copy_to(psi2(ib, ik), copy_data=.true.)
398 call st%group%psib(ib, ik)%do_pack()
403 select case(st%group%psib(ib, ik)%status())
408 do ist = 1, st%group%psib(ib, ik)%nst_linear
409 … st%group%psib(ib, ik)%zff_linear(ip, ist) = st%group%psib(ib, ik)%zff_linear(ip, ist)*phase
416 do ist = 1, st%group%psib(ib, ik)%nst_linear
417 … st%group%psib(ib, ik)%zff_pack(ist, ip) = st%group%psib(ib, ik)%zff_pack(ist, ip)*phase
429 (/st%group%psib(ib, ik)%pack_size(1), iprange/))
436 inh_psib = hm%inh_st%group%psib(ib, ik))
442 call density_calc_accumulate(dens_calc, st%group%psib(ib, ik))
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/dports/astro/p5-Starlink-AST/Starlink-AST-1.05/extsrc/erfa/
H A Dpn06.c100 double gamb, phib, psib, eps, r1[3][3], r2[3][3], rt[3][3]; in eraPn06() local
104 eraPfw06(ERFA_DJM0, ERFA_DJM00, &gamb, &phib, &psib, &eps); in eraPn06()
107 eraFw2m(gamb, phib, psib, eps, r1); in eraPn06()
111 eraPfw06(date1, date2, &gamb, &phib, &psib, &eps); in eraPn06()
114 eraFw2m(gamb, phib, psib, eps, r2); in eraPn06()
122 eraFw2m(gamb, phib, psib + dpsi, eps + deps, r1); in eraPn06()
/dports/astro/p5-Astro-PAL/Astro-PAL-1.09/erfasrc/src/
H A Dpn06.c100 double gamb, phib, psib, eps, r1[3][3], r2[3][3], rt[3][3]; in eraPn06() local
104 eraPfw06(ERFA_DJM0, ERFA_DJM00, &gamb, &phib, &psib, &eps); in eraPn06()
107 eraFw2m(gamb, phib, psib, eps, r1); in eraPn06()
111 eraPfw06(date1, date2, &gamb, &phib, &psib, &eps); in eraPn06()
114 eraFw2m(gamb, phib, psib, eps, r2); in eraPn06()
122 eraFw2m(gamb, phib, psib + dpsi, eps + deps, r1); in eraPn06()
/dports/astro/py-pyerfa/pyerfa-2.0.0/liberfa/erfa/src/
H A Dpn06.c103 double gamb, phib, psib, eps, r1[3][3], r2[3][3], rt[3][3]; in eraPn06() local
107 eraPfw06(ERFA_DJM0, ERFA_DJM00, &gamb, &phib, &psib, &eps); in eraPn06()
110 eraFw2m(gamb, phib, psib, eps, r1); in eraPn06()
114 eraPfw06(date1, date2, &gamb, &phib, &psib, &eps); in eraPn06()
117 eraFw2m(gamb, phib, psib, eps, r2); in eraPn06()
125 eraFw2m(gamb, phib, psib + dpsi, eps + deps, r1); in eraPn06()
/dports/astro/sofa/sofa/20210512/c/src/
H A Dpn06.c109 double gamb, phib, psib, eps, r1[3][3], r2[3][3], rt[3][3]; in iauPn06() local
113 iauPfw06(DJM0, DJM00, &gamb, &phib, &psib, &eps); in iauPn06()
116 iauFw2m(gamb, phib, psib, eps, r1); in iauPn06()
120 iauPfw06(date1, date2, &gamb, &phib, &psib, &eps); in iauPn06()
123 iauFw2m(gamb, phib, psib, eps, r2); in iauPn06()
131 iauFw2m(gamb, phib, psib + dpsi, eps + deps, r1); in iauPn06()
/dports/science/octopus/octopus-10.5/src/main/
H A Dtest.F90276 call sys%st%group%psib(1, 1)%copy_to(epsib)
430 call sys%st%group%psib(1, 1)%copy_to(hpsib)
433 call sys%st%group%psib(1, 1)%do_pack()
567 call sys%st%group%psib(1, 1)%do_pack()
753 nst = sys%st%group%psib(1, 1)%nst
791 nst = sys%st%group%psib(1, 1)%nst
823 nst = sys%st%group%psib(1, 1)%nst
984 subroutine test_prints_info_batch(st, gr, psib, string) argument
987 class(batch_t), intent(inout) :: psib local
1006 do itime = 1, psib%nst
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