Home
last modified time | relevance | path

Searched refs:hgh_p (Results 1 – 5 of 5) sorted by relevance

/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Dhgh_projector.F9068 nullify(hgh_p%dp)
69 nullify(hgh_p%zp)
70 hgh_p%h = M_ZERO
71 hgh_p%k = M_ZERO
91 hgh_p%n_s = sm%np
93 SAFE_ALLOCATE(hgh_p%dp(1:hgh_p%n_s, 1:3))
95 do is = 1, hgh_p%n_s
100 hgh_p%dp (is, i) = v
104 SAFE_ALLOCATE(hgh_p%zp(1:hgh_p%n_s, 1:3))
124 SAFE_DEALLOCATE_P(hgh_p%dp)
[all …]
H A Dhgh_projector_inc.F9036 type(hgh_projector_t), intent(in) :: hgh_p(-lmax:) local
48 call X(hgh_project_bra)(mesh, sm, hgh_p(mm), dim, reltype, psi, uvpsi(1:dim, 1:3, mm))
53 call X(hgh_project_ket)(hgh_p, ll, lmax, dim, reltype, uvpsi, ppsi)
62 type(hgh_projector_t), intent(in) :: hgh_p local
87 n_s = hgh_p%n_s
97 bra(1:n_s, jj) = R_CONJ(hgh_p%X(p)(1:n_s, jj))*mesh%vol_pp(sm%map(1:n_s))
99 bra(1:n_s, jj) = hgh_p%dp(1:n_s, jj)*mesh%vol_pp(sm%map(1:n_s))
146 type(hgh_projector_t), intent(in) :: hgh_p(-lmax:) local
174 n_s = hgh_p(0)%n_s
198 zweight(ii,1,mm) = zweight(ii,1,mm) + mm*hgh_p(mm)%k(ii, jj)*uvpsi(1, jj, mm)
[all …]
H A Dprojector.F90100 type(hgh_projector_t), pointer, public :: hgh_p(:, :) => null() component
277 SAFE_ALLOCATE(p%hgh_p(0:p%lmax, -p%lmax:p%lmax))
281 call hgh_projector_null(p%hgh_p(ll, mm))
282 call hgh_projector_init(p%hgh_p(ll, mm), p%sphere, p%reltype, a, ll, mm, so_strength)
332 call hgh_projector_end(p%hgh_p(ll, mm))
335 SAFE_DEALLOCATE_P(p%hgh_p)
H A Dhamiltonian_elec_base.F90383 type(hgh_projector_t), pointer :: hgh_p local
596 hgh_p => epot%proj(iatom)%hgh_p(ll, mm)
603 … pmat%zmix(imat - 1 + ic, imat - 1 + jc, 1) = hgh_p%h(ic, jc) + M_HALF*mm*hgh_p%k(ic, jc)
604 … pmat%zmix(imat - 1 + ic, imat - 1 + jc, 2) = hgh_p%h(ic, jc) - M_HALF*mm*hgh_p%k(ic, jc)
607 …pmat%zmix(imat - 1 + ic, imat + 3 - 1 + jc, 3) = M_HALF*hgh_p%k(ic, jc)*sqrt(TOFLOAT(ll*(ll+1)-mm*…
611 …pmat%zmix(imat - 1 + ic, imat - 3 - 1 + jc, 4) = M_HALF*hgh_p%k(ic, jc)*sqrt(TOFLOAT(ll*(ll+1)-mm*…
618 pmat%dmix(imat - 1 + ic, imat - 1 + jc) = hgh_p%h(ic, jc)
626 pmat%zprojectors(ip, imat) = hgh_p%zp(ip, ic)
630 pmat%dprojectors(ip, imat) = hgh_p%dp(ip, ic)
H A Dprojector_inc.F90166 … call X(hgh_project_bra)(mesh, pj(ipj)%sphere, pj(ipj)%hgh_p(ll, mm), dim, pj(ipj)%reltype, &
221 call X(hgh_project_ket)(pj(ipj)%hgh_p(ll, :), ll, pj(ipj)%lmax, dim, &
382 call X(hgh_project)(mesh, pj%sphere, pj%hgh_p(ll, :), ll, pj%lmax, dim, psi, ppsi, pj%reltype)