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Searched refs:spsi (Results 1 – 25 of 123) sorted by relevance

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/dports/science/tinker/tinker/utility/
H A Deuler.f27 real*8 sphi,stheta,spsi
61 spsi = sin(psi)
63 a(2,1) = spsi*stheta*cphi - cpsi*sphi
64 a(3,1) = cpsi*stheta*cphi + spsi*sphi
66 a(2,2) = spsi*stheta*sphi + cpsi*cphi
67 a(3,2) = cpsi*stheta*sphi - spsi*cphi
69 a(2,3) = ctheta * spsi
127 spsi = sin(psi)
132 b(2,2) = spsi*stheta*sphi + cpsi*cphi
155 spsi = sin(psi)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/ParO/
H A Dparo_gamma_new.f9080 COMPLEX(DP), ALLOCATABLE :: psi(:,:), hpsi(:,:), spsi(:,:) local
106 call s_psi (npwx,npw,nbnd,psi,spsi) ! computes S*psi
113 CALL rotate_HSpsi_gamma ( npwx, npw, nbnd, nbnd, psi, hpsi, overlap, spsi, eig )
116 CALL protate_HSpsi_gamma( npwx, npw, nbnd, nbnd, psi, hpsi, overlap, spsi, eig )
158 spsi(:,nbase+kbnd) = spsi(:,ibnd)
166 spsi(:,nbase+kbnd) = spsi(:,ibnd)
172 spsi(:,nbase+1:nbase+how_many) = spsi(:,nbase+ibnd_start:nbase+ibnd_end)
180 CALL bpcg_gamma(hs_psi, g_1psi, psi, spsi, npw, npwx, nbnd, how_many, &
181 psi(:,nbase+1), hpsi(:,nbase+1), spsi(:,nbase+1), ethr, ew(1), nhpsi)
191 spsi(:,nbase+ibnd_start:nbase+ibnd_end) = spsi(:,nbase+1:nbase+how_many)
[all …]
H A Dparo_k_new.f9080 COMPLEX(DP), ALLOCATABLE :: psi(:,:), hpsi(:,:), spsi(:,:) local
106 call s_psi (npwx,npw,nbnd,psi,spsi) ! computes S*psi
113 CALL rotate_HSpsi_k ( npwx, npw, nbnd, nbnd, npol, psi, hpsi, overlap, spsi, eig )
116 CALL protate_HSpsi_k( npwx, npw, nbnd, nbnd, npol, psi, hpsi, overlap, spsi, eig )
158 spsi(:,nbase+kbnd) = spsi(:,ibnd)
166 spsi(:,nbase+kbnd) = spsi(:,ibnd)
172 spsi(:,nbase+1:nbase+how_many) = spsi(:,nbase+ibnd_start:nbase+ibnd_end)
179 CALL bpcg_k(hs_psi, g_1psi, psi, spsi, npw, npwx, nbnd, npol, how_many, &
180 psi(:,nbase+1), hpsi(:,nbase+1), spsi(:,nbase+1), ethr, ew(1), nhpsi)
190 spsi(:,nbase+ibnd_start:nbase+ibnd_end) = spsi(:,nbase+1:nbase+how_many)
[all …]
H A Dbpcg_gamma.f9073 COMPLEX(DP),INTENT(INOUT) :: psi(npwx,nvec),hpsi(npwx,nvec),spsi(npwx,nvec) ! local
124 … b(:,l) = e(i) * spsi(:,i) - hpsi(:,i) ! initial gradient and saved RHS for later
152 psi(:,i) = ZERO ; hpsi(:,i) = ZERO ; spsi(:,i) = ZERO
189 spsi(:,i) = spsi(:,i) + alpha(l) * sp(:,l) ! updated solution
192 …IF (gstart==2) g2(l) = g2(l) - CONJG(z(1,l))*b(1,l) - e(i)*CONJG(z(1,l))*spsi(1,i) + CONJG(z(1,l))…
196 z(:,l) = b(:,l) + e(i) * spsi(:,i) - hpsi(:,i); call g_1psi(npwx,npw,z(:,l),e(i))
208 IF (gstart==2) g1(l) = g1(l) - CONJG(z(1,l)) * ( b(1,l) + e(i) * spsi(1,i) - hpsi(1,i) )
213 ff(l) = - ( e(i)*DDOT(npw2,psi(:,i),1,spsi(:,i),1) - DDOT(npw2,psi(:,i),1,hpsi(:,i),1) ) &
215 …if (gstart==2) ff(l) = ff(l) + 0.5D0 * CONJG(psi(1,i))*( e(i)*spsi(1,i) - hpsi(1,i) + 2.D0 * b(1,l…
226 spsi(:,i) = spsi(:,i) - alpha(l) * sp(:,l)! hope next time it'll be better
[all …]
H A Dbpcg_k.f9073 COMPLEX(DP),INTENT(INOUT) :: psi(npwx*npol,nvec),hpsi(npwx*npol,nvec),spsi(npwx*npol,nvec) ! local
124 … b(:,l) = e(i) * spsi(:,i) - hpsi(:,i) ! initial gradient and saved RHS for later
151 psi(:,i) = ZERO ; hpsi(:,i) = ZERO ; spsi(:,i) = ZERO
187 spsi(:,i) = spsi(:,i) + alpha(l) * sp(:,l) ! updated solution
189 …g2(l) = DDOT(2*kdim,z(:,l),1,b(:,l),1) + e(i) * DDOT(2*kdim,z(:,l),1,spsi(:,i),1) - DDOT(2*kdim,z(…
193 z(:,l) = b(:,l) + e(i) * spsi(:,i) - hpsi(:,i); call g_1psi(npwx,npw,z(:,l),e(i))
203 …g1(l) = DDOT(2*kdim,z(:,l),1,b(:,l),1) + e(i) * DDOT(2*kdim,z(:,l),1,spsi(:,i),1) - DDOT(2*kdim,z(…
208 …ff(l) = -0.5_DP * ( e(i)*DDOT(2*kdim,psi(:,i),1,spsi(:,i),1)-DDOT(2*kdim,psi(:,i),1,hpsi(:,i),1) )…
220 spsi(:,i) = spsi(:,i) - alpha(l) * sp(:,l)! hope next time it'll be better
243 sp(:,l) = spsi(:,done+newdone) ; spsi(:,done+newdone) = spsi(:,i) ; spsi(:,i) = sp(:,l)
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dch_psi_all_complex.f9070 ALLOCATE (spsi( npwx*npol , m))
72 spsi (:,:) = (0.d0, 0.d0)
96 CALL s_psi (npwx, n, m, h, spsi)
128 DEALLOCATE (spsi)
158 npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd)
171 spsi(:,:) = hpsi(:,:)
181 CALL s_psi (npwx, n, m, hpsi, spsi)
184 ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd)
229 spsi(:,:) = hpsi(:,:)
238 CALL fwfft_orbital_gamma(spsi,ibnd,m)
[all …]
H A Dch_psi_all.f9070 ALLOCATE (spsi( npwx*npol , m))
72 spsi (:,:) = (0.d0, 0.d0)
97 CALL s_psi (npwx, n, m, h, spsi)
129 DEALLOCATE (spsi)
159 npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd)
172 spsi(:,:) = hpsi(:,:)
182 CALL s_psi (npwx, n, m, hpsi, spsi)
185 ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd)
230 spsi(:,:) = hpsi(:,:)
239 CALL fwfft_orbital_gamma(spsi,ibnd,m)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dcch_psi_all.f9053 complex(kind=DP), allocatable :: ps (:,:), hpsi (:,:), spsi (:,:) local
61 allocate (spsi( npwx * npol, m))
63 spsi (:,:) = (0.d0, 0.d0)
70 CALL s_psi (npwx, n, m, h, spsi)
84 spsi (ig+npwx, ibnd)
95 npwx*npol, spsi, npwx*npol, (0.d0, 0.d0) , ps, nbnd)
98 npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd)
111 spsi(:,:) = hpsi(:,:)
117 call s_psi (npwx, n, m, hpsi, spsi)
120 ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dlr_normalise.f9039 COMPLEX(kind=dp), ALLOCATABLE :: spsi(:,:,:) local
41 ALLOCATE(spsi(npwx*npol,nbnd,nksq))
62 DEALLOCATE(spsi)
94 CALL fwfft_orbital_gamma(spsi(:,:,1),ibnd,nbnd)
102 CALL s_psi(npwx,ngk(1),nbnd,evc1(1,1,1),spsi)
110 CALL s_psi(npwx,ngk(1),nbnd,evc1(1,1,1),spsi)
115 prod = dble( lr_dot( evc1(1,1,1),spsi(1,1,1) ) )
146 CALL s_psi(npwx,ngk(ik),nbnd,evc1(:,:,ik),spsi(:,:,ik))
151 prod = dble( lr_dot( evc1(1,1,1),spsi(1,1,1) ) )
201 CALL s_psi(npwx, npwq, nbnd_occ(ikk), evc1(:,:,ik), spsi(:,:,ik))
[all …]
H A Dlr_dvpsi_e.f9064 COMPLEX(DP), ALLOCATABLE :: spsi(:,:) local
125 ALLOCATE (spsi ( npwx*npol, nbnd))
127 CALL s_psi(npwx,npw,nbnd,dvpsi,spsi)
128 CALL DCOPY(2*npwx*npol*nbnd,spsi,1,dvpsi,1)
129 DEALLOCATE (spsi)
149 ALLOCATE (spsi ( npwx*npol, nbnd))
151 CALL lr_sm1_psi(ik,npwx,ngk(ik),nbnd,dvpsi,spsi)
152 dvpsi(:,:) = spsi(:,:)
153 DEALLOCATE(spsi)
/dports/science/tinker/tinker/source/
H A Dorient.f30 real*8 sphi,stheta,spsi local
67 spsi = sin(psi)
72 a(2,1) = spsi*stheta*cphi - cpsi*sphi
73 a(3,1) = cpsi*stheta*cphi + spsi*sphi
78 a(2,3) = ctheta * spsi
266 real*8 sphi,stheta,spsi local
317 spsi = sin(psi)
322 b(2) = spsi*stheta*sphi + cpsi*cphi
375 real*8 sphi,stheta,spsi local
393 spsi = sin(psi)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/DENSE/
H A Drotate_HSpsi_k.f9055 …aux(1:npw,1:nstart) = spsi(npwx+1:npwx+npw,1:nstart); spsi(npw+1:npw+npw,1:nstart) = aux(1:npw,1:n…
148 spsi(:,n_start:n_end) = aux(:,n_start:n_end)
154 ELSE IF (present(spsi)) THEN
156 spsi(:,1:nbnd) = psi(:,1:nbnd)
180 aux(1:npw,1:nbnd) = spsi(npw+1:npw+npw,1:nbnd); spsi(npwx+1:npwx+npw,1:nbnd) = aux(1:npw,1:nbnd)
251 …aux(1:npw,1:nstart) = spsi(npwx+1:npwx+npw,1:nstart); spsi(npw+1:npw+npw,1:nstart) = aux(1:npw,1:n…
282 CALL compute_distmat( ss, psi, spsi )
333 CALL refresh_evc( spsi, v )
334 ELSE IF (present(spsi)) THEN
335 spsi(:,1:nbnd) = psi(:,1:nbnd)
[all …]
H A Drotate_HSpsi_gamma.f9036 COMPLEX(DP), INTENT(INOUT), OPTIONAL :: spsi(npwx,nstart) ! ... and optionnally Spsi local
58 if (overlap) spsi(1,1:nstart) = CMPLX( DBLE( spsi(1,1:nstart) ), 0.D0,kind=DP)
152 spsi(:,n_start:n_end) = aux(:,n_start:n_end)
155 CALL mp_allgather(spsi(:,1:nbnd), column_type, recv_counts, displs, inter_bgrp_comm)
158 ELSE IF (present(spsi)) THEN
160 spsi(:,1:nbnd) = psi(:,1:nbnd)
247 IF ( gstart == 2 ) spsi(1,1:nstart) = CMPLX( DBLE( spsi(1,1:nstart) ), 0.D0, kind=DP)
274 CALL compute_distmat( ss, psi, spsi )
325 CALL refresh_evc( spsi, v )
326 ELSE IF (present(spsi)) THEN
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Ds_psi.f9039 COMPLEX(DP), INTENT(OUT)::spsi(lda*npol,m) local
66 CALL s_psi_( lda, n, m, psi, spsi )
110 COMPLEX(DP), INTENT(OUT)::spsi(lda*npol,m) local
120 CALL threaded_memcpy( spsi, psi, lda*npol*m*2 )
140 CALL fwfft_orbital_gamma( spsi, ibnd, m, add_to_orbital=.TRUE. )
165 CALL fwfft_orbital_k( spsi, ibnd, m, add_to_orbital=.TRUE. )
252 2 * lda, ps, 1, 1.D0, spsi, 1 )
255 2 * lda, ps, nkb, 1.D0, spsi, 2*lda )
345 lda, ps, 1, ( 1.D0, 0.D0 ), spsi, 1 )
350 lda, ps, nkb, ( 1.D0, 0.D0 ), spsi, lda )
[all …]
H A Dhs_1psi.f9028 COMPLEX(DP) :: psi(lda*npol,1), hpsi(n), spsi(n,1) local
40 call fwfft_orbital_gamma(spsi,1,1)
44 call fwfft_orbital_k(spsi,1,1)
48 CALL s_psi( lda, n, 1, psi, spsi ) ! apply S to a single wfc (no bgrp parallelization here)
H A Ds_1psi.f9033 COMPLEX(DP) :: spsi(npwx*npol,1) local
55 CALL fwfft_orbital_gamma( spsi, 1, 1 )
67 CALL fwfft_orbital_k( spsi, 1, 1 )
74 CALL s_psi( npwx, n, 1, psi, spsi )
/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/CG/
H A Drcgdiagg.f9048 COMPLEX(DP), ALLOCATABLE :: hpsi(:), spsi(:), g(:), cg(:), & local
74 ALLOCATE( spsi( npwx ) )
104 CALL s_1psi( npwx, npw, psi(1,m), spsi )
137 CALL hs_1psi( npwx, npw, psi(1,m), hpsi, spsi )
156 ppsi(1:npw) = spsi(1:npw) / precondition(:)
160 es(1) = 2.D0 * ddot( npw2, spsi(1), 1, g(1), 1 )
161 es(2) = 2.D0 * ddot( npw2, spsi(1), 1, ppsi(1), 1 )
165 es(1) = es(1) - spsi(1) * g(1)
166 es(2) = es(2) - spsi(1) * ppsi(1)
330 spsi(:) = cost * spsi(:) + sint / cg0 * scg(:)
[all …]
H A Dccgdiagg.f9052 COMPLEX(DP), ALLOCATABLE :: hpsi(:), spsi(:), g(:), cg(:), & local
86 ALLOCATE( spsi( kdmx ) )
114 spsi = ZERO
124 CALL s_1psi( npwx, npw, psi(1,m), spsi )
131 …CALL ZGEMV( 'C', kdim, m_end-m_start+1, ONE, psi(1,m_start), kdmx, spsi, 1, ZERO, lagrange(m_start…
152 CALL hs_1psi( npwx, npw, psi(1,m), hpsi, spsi )
170 ppsi(:) = spsi(:) / precondition(:)
174 es(1) = ddot( kdim2, spsi(1), 1, g(1), 1 )
175 es(2) = ddot( kdim2, spsi(1), 1, ppsi(1), 1 )
321 spsi(:) = cost * spsi(:) + sint / cg0 * scg(:)
[all …]
/dports/math/scilab/scilab-6.1.1/scilab/modules/differential_equations/demos/levitron/
H A Dlevitron.sci83 cpsi=cos(psi);spsi=sin(psi);
86 R=[cpsi*ct*cphi-spsi*sphi,-cpsi*ct*sphi-spsi*cphi, cpsi*st;
87 spsi*ct*cphi+cpsi*sphi,-spsi*ct*sphi+cpsi*cphi, spsi*st;
92 cpsi=cos(psi);spsi=sin(psi);
95 R=[cpsi*cphi*ct-spsi*sphi, cpsi*sphi+spsi*cphi*ct, -cphi*st;
96 -spsi*cphi-cpsi*sphi*ct, cpsi*cphi-spsi*sphi*ct, sphi*st;
97 cpsi*st, spsi*st, ct ];
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Ddiago_cg.f9049 REAL (DP), ALLOCATABLE :: hpsi(:), spsi(:), g(:), cg(:), & local
78 ALLOCATE( spsi( ndim ) )
214 spsi(:)=ovec(:,m)
220 …CALL DGEMV( 'T', nsize, m, 1.D0, ovec(nbegin,1), SIZE(ovec,1), spsi(nbegin), 1, 0.D0, lagrange, 1 )
249 spsi(1:ndim)=ovec(1:ndim,m)
274 ppsi(1:ndim) = spsi(1:ndim)! / precondition(:)
279 es(1) = DDOT( nsize, spsi(nbegin:nend), 1, g(nbegin:nend), 1 )
280 es(2) = DDOT( nsize, spsi(nbegin:nend), 1, ppsi(nbegin:nend), 1 )
476 spsi(:) = cost * spsi(:) + sint / cg0 * scg(:)
551 DEALLOCATE( spsi )
H A Ddiago_cg_g.f9050 REAL (DP), ALLOCATABLE :: hpsi(:), spsi(:), g(:), cg(:), & local
79 ALLOCATE( spsi( ndim ) )
206 call gradient_s(ovec(:,m),spsi)
210 …CALL DGEMV( 'T', nsize, m, 1.D0, ovec(nbegin:nend,1:m), nsize, spsi(nbegin:nend), 1, 0.D0, lagrang…
235 call gradient_s(ovec(1:ndim,m),spsi(1:ndim))
254 ppsi(1:ndim) = spsi(1:ndim)! / precondition(:)
258 es(1) = DDOT( nsize, spsi(nbegin:nend), 1, g(nbegin:nend), 1 )
259 es(2) = DDOT( nsize, spsi(nbegin:nend), 1, ppsi(nbegin:nend), 1 )
428 spsi(:) = cost * spsi(:) + sint / cg0 * scg(:)
501 DEALLOCATE( spsi )
/dports/games/crrcsim/crrcsim-0.9.13/src/mod_inputdev/inputdev_mnav/
H A Dinputdev_mnav.cpp98 double cphi, sphi, cthe, sthe, cpsi, spsi; in getInputData() local
135 spsi = sin(psi); in getInputData()
137 r12 = cpsi * sthe * sphi - spsi * cphi; in getInputData()
138 r13 = cpsi * sthe * cphi + spsi * sphi; in getInputData()
139 r21 = spsi * cthe; in getInputData()
140 r22 = spsi * sthe * sphi + cpsi * cphi; in getInputData()
141 r23 = spsi * sthe * cphi - cpsi * sphi; in getInputData()
/dports/astro/py-ephem/ephem-4.1.3/libastro/
H A Dcomet.c36 double spsi, cpsi; in comet() local
59 spsi = sl*sin(inc); in comet()
60 *psi = asin(spsi); in comet()
79 *bet = atan((rd*spsi*sin(*lam-*lpd))/(cpsi*re*sll)); in comet()
/dports/graphics/pcl-pointclouds/pcl-pcl-1.12.0/registration/include/pcl/registration/impl/
H A Dgicp.hpp142 double cpsi = std::cos(psi), spsi = sin(psi); in computeRDerivative() local
148 dR_dPhi(0, 1) = sphi * spsi + cphi * cpsi * stheta; in computeRDerivative()
149 dR_dPhi(1, 1) = -cpsi * sphi + cphi * spsi * stheta; in computeRDerivative()
152 dR_dPhi(0, 2) = cphi * spsi - cpsi * sphi * stheta; in computeRDerivative()
153 dR_dPhi(1, 2) = -cphi * cpsi - sphi * spsi * stheta; in computeRDerivative()
157 dR_dTheta(1, 0) = -spsi * stheta; in computeRDerivative()
161 dR_dTheta(1, 1) = ctheta * sphi * spsi; in computeRDerivative()
165 dR_dTheta(1, 2) = cphi * ctheta * spsi; in computeRDerivative()
168 dR_dPsi(0, 0) = -ctheta * spsi; in computeRDerivative()
176 dR_dPsi(0, 2) = cpsi * sphi - cphi * spsi * stheta; in computeRDerivative()
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/Davidson/
H A Dregterg.f90121 ALLOCATE( spsi( npwx, nvecx ), STAT=ierr )
146 IF ( uspp ) spsi = ZERO
160 IF ( uspp ) CALL s_psi( npwx, npw, nvec, psi, spsi )
447 spsi(:,1:nvec) = psi(:,nvec+1:nvec+nvec)
485 IF ( uspp ) DEALLOCATE( spsi )
630 ALLOCATE( spsi( npwx, nvecx ), STAT=ierr )
694 IF ( uspp ) spsi = ZERO
719 CALL compute_distmat( sl, psi, spsi )
852 CALL update_distmat( sl, psi, spsi )
988 IF ( uspp ) DEALLOCATE( spsi )
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