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/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Dkb_projector_inc.F9031 type(kb_projector_t), intent(in) :: kb_p local
40 SAFE_ALLOCATE(uvpsi(1:dim, 1:kb_p%n_c))
57 type(kb_projector_t), intent(in) :: kb_p local
73 ns = kb_p%n_s
75 uvpsi(1:dim, 1:kb_p%n_c) = M_ZERO
80 do ic = 1, kb_p%n_c
90 do ic = 1, kb_p%n_c
99 uvpsi(1:dim, 1:kb_p%n_c) = uvpsi(1:dim, 1:kb_p%n_c)*mesh%volume_element
127 ns = kb_p%n_s
132 do ic = 1, kb_p%n_c
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H A Dkb_projector.F9062 subroutine kb_projector_null(kb_p) argument
67 nullify(kb_p%p)
87 kb_p%n_s = sm%np
95 kb_p%n_c = n_c
97 SAFE_ALLOCATE(kb_p%p (1:kb_p%n_s, 1:2))
98 kb_p%p = M_ZERO
99 kb_p%e = M_ZERO
103 kb_p%e(ic) = ps%h(l, ic, ic)
109 kb_p%e(1) = kb_p%e(1)*TOFLOAT(l+1)/TOFLOAT(2*l+1)
110 kb_p%e(2) = kb_p%e(2)*TOFLOAT(l)/TOFLOAT(2*l+1)
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H A Dprojector.F90101 type(kb_projector_t), pointer, public :: kb_p(:, :) => null() component
287 SAFE_ALLOCATE(p%kb_p(0:p%lmax, -p%lmax:p%lmax))
291 call kb_projector_null(p%kb_p(ll, mm))
292 call kb_projector_init(p%kb_p(ll, mm), p%sphere, gr, a, ll, mm)
307 SAFE_ALLOCATE(p%kb_p(1:1, 1:1))
308 call kb_projector_null(p%kb_p(1, 1))
309 call kb_projector_init(p%kb_p(1, 1), p%sphere, gr, a, 0, 0)
341 call kb_projector_end(p%kb_p(ll, mm))
344 SAFE_DEALLOCATE_P(p%kb_p)
355 call kb_projector_end(p%kb_p(1, 1))
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H A Dhamiltonian_elec_base.F90382 type(kb_projector_t), pointer :: kb_p local
542 INCR(nmat, epot%proj(iatom)%kb_p(ll, mm)%n_c)
554 kb_p => epot%proj(iatom)%kb_p(ll, mm)
555 do ic = 1, kb_p%n_c
557 pmat%dprojectors(ip, imat) = kb_p%p(ip, ic)
559 pmat%scal(imat) = kb_p%e(ic)*mesh%vol_pp(1)
H A Dprojector_inc.F90156 …call X(kb_project_bra)(mesh, pj(ipj)%sphere, pj(ipj)%kb_p(ll, mm), dim, lpsi(1:ns, 1:dim), reduce_…
162 …call zkb_project_bra(mesh, pj(ipj)%sphere, pj(ipj)%kb_p(1, 1), dim, lpsi(1:ns, 1:dim), reduce_buff…
203 … call X(kb_project_ket)(pj(ipj)%kb_p(ll, mm), dim, reduce_buffer(1:dim, ii:), lpsi(1:ns, 1:dim))
209 … call zkb_project_ket(pj(ipj)%kb_p(1, 1), dim, reduce_buffer(1:dim, ii:), lpsi(1:ns, 1:dim))
369 call X(kb_project)(mesh, pj%sphere, pj%kb_p(ll, mm), dim, psi, ppsi)
375 call zkb_project(mesh, pj%sphere, pj%kb_p(1, 1), dim, psi, ppsi)