/dports/science/tinker/tinker/utility/ |
H A D | euler.f | 27 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/ParO/ |
H A D | paro_gamma_new.f90 | 80 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 …]
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H A D | paro_k_new.f90 | 80 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 …]
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H A D | bpcg_gamma.f90 | 73 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 …]
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H A D | bpcg_k.f90 | 73 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)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | ch_psi_all_complex.f90 | 70 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 …]
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H A D | ch_psi_all.f90 | 70 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) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | cch_psi_all.f90 | 53 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_normalise.f90 | 39 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 …]
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H A D | lr_dvpsi_e.f90 | 64 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)
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/dports/science/tinker/tinker/source/ |
H A D | orient.f | 30 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/DENSE/ |
H A D | rotate_HSpsi_k.f90 | 55 …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 …]
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H A D | rotate_HSpsi_gamma.f90 | 36 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 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | s_psi.f90 | 39 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 …]
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H A D | hs_1psi.f90 | 28 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)
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H A D | s_1psi.f90 | 33 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 )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/CG/ |
H A D | rcgdiagg.f90 | 48 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 …]
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H A D | ccgdiagg.f90 | 52 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 …]
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/dports/math/scilab/scilab-6.1.1/scilab/modules/differential_equations/demos/levitron/ |
H A D | levitron.sci | 83 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 ];
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | diago_cg.f90 | 49 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 )
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H A D | diago_cg_g.f90 | 50 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 )
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/dports/games/crrcsim/crrcsim-0.9.13/src/mod_inputdev/inputdev_mnav/ |
H A D | inputdev_mnav.cpp | 98 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()
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/dports/astro/py-ephem/ephem-4.1.3/libastro/ |
H A D | comet.c | 36 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()
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/dports/graphics/pcl-pointclouds/pcl-pcl-1.12.0/registration/include/pcl/registration/impl/ |
H A D | gicp.hpp | 142 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/Davidson/ |
H A D | regterg.f90 | 121 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 ) [all …]
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