/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | c6_tfvw.f90 | 36 real (kind=8), allocatable :: veff(:), y(:), yy(:) local 41 allocate ( veff(mesh),y(mesh),yy(mesh)) 85 write (*,*) veff(1:3) 87 write (*,*) veff(mesh-5:mesh) 257 deallocate ( veff, y, yy ) 309 veff(1) = veff(2) + (veff(3)-veff(2))*(r(1)-r(2))/(r(3)-r(2)) 310 veff(mesh) = (y(mesh-1)/y(mesh) -2.d0 )/dx2 & 315 veff(mesh) = max(veff(mesh),veff(mesh-1)) 319 error = error + abs( veff(i) - vold(i) ) 320 vold(i) = veff(i) [all …]
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H A D | ascheqps_drv.f90 | 34 veff(ndmx,ncom) ! work space for writing the potential local 75 vaux(n,is)=veff(n,is)+vnl(n,llts(ns),ind) 79 vaux(n,is)=veff(n,is)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | newdq.f90 | 55 complex(DP), allocatable :: aux1 (:), aux2 (:,:), veff (:), qgm(:) local 65 allocate (veff (dfftp%nnr)) 95 veff (ir) = dvscf (ir, is, ipert) 97 CALL fwfft ('Rho', veff, dfftp) 99 aux2 (ig, is) = veff (dfftp%nl (ig) ) 157 deallocate (veff)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | dvanqq.f90 | 66 aux3 (:), aux5 (:), veff (:,:), sk(:) local 116 allocate (veff ( dfftp%nnr , nspin_mag)) 120 veff (ir, is) = CMPLX(vltot (ir) + v%of_r (ir, is), 0.d0,kind=DP) 124 veff (ir, is) = CMPLX(v%of_r (ir, is), 0.d0,kind=DP) 127 CALL fwfft ('Rho', veff (:, is), dfftp) 212 aux2 (ig) = veff (dfftp%nl (ig), is) * g (ipol, ig) 291 deallocate (veff)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | epw_init.f90 | 42 USE elph2, ONLY : igk_k_all, ngk_all, ngxx, veff, ig_s, ig_e 100 ALLOCATE(veff(dfftp%nnr, nspin_mag), STAT = ierr) 105 veff(:, :) = czero 110 veff(ir, is) = CMPLX(vltot(ir) + v%of_r(ir, is), zero, KIND = DP) 114 veff(ir, is) = CMPLX(v%of_r(ir, is), zero, KIND = DP) 117 CALL fwfft('Rho', veff(:, is), dfftp)
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/dports/astro/pykep/pykep-2.6/pykep/core/ |
H A D | core.cpp | 126 … const double &mu, const double &veff, const int &log10tolerance, in propagate_taylor_wrapper() argument 131 kep_toolbox::propagate_taylor(r, v, m, u, t, mu, veff, log10tolerance, log10rtolerance); in propagate_taylor_wrapper() 138 const double &mu, const double &veff, in propagate_taylor_disturbance_wrapper() argument 143 …kep_toolbox::propagate_taylor_disturbance(r, v, m, thrust, disturbance, t, mu, veff, log10toleranc… in propagate_taylor_disturbance_wrapper() 150 … const double &mu, const double &veff, const double &J2RG2, in propagate_taylor_J2_wrapper() argument 155 … kep_toolbox::propagate_taylor_J2(r, v, m, u, t, mu, veff, J2RG2, log10tolerance, log10rtolerance); in propagate_taylor_J2_wrapper() 161 … const double &mu = 1.0, const double &veff = 1.0, const double &c = 1.0, in propagate_taylor_s_wrapper() argument 168 …kep_toolbox::propagate_taylor_s(r, v, m, dt, u, s, mu, veff, c, alpha, log10tolerance, log10rtoler… in propagate_taylor_s_wrapper()
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/dports/astro/py-pykep/pykep-2.6/pykep/core/ |
H A D | core.cpp | 126 … const double &mu, const double &veff, const int &log10tolerance, in propagate_taylor_wrapper() argument 131 kep_toolbox::propagate_taylor(r, v, m, u, t, mu, veff, log10tolerance, log10rtolerance); in propagate_taylor_wrapper() 138 const double &mu, const double &veff, in propagate_taylor_disturbance_wrapper() argument 143 …kep_toolbox::propagate_taylor_disturbance(r, v, m, thrust, disturbance, t, mu, veff, log10toleranc… in propagate_taylor_disturbance_wrapper() 150 … const double &mu, const double &veff, const double &J2RG2, in propagate_taylor_J2_wrapper() argument 155 … kep_toolbox::propagate_taylor_J2(r, v, m, u, t, mu, veff, J2RG2, log10tolerance, log10rtolerance); in propagate_taylor_J2_wrapper() 161 … const double &mu = 1.0, const double &veff = 1.0, const double &c = 1.0, in propagate_taylor_s_wrapper() argument 168 …kep_toolbox::propagate_taylor_s(r, v, m, dt, u, s, mu, veff, c, alpha, log10tolerance, log10rtoler… in propagate_taylor_s_wrapper()
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/dports/astro/pykep/pykep-2.6/pykep/trajopt/ |
H A D | _lt_margo.py | 246 veff = isp * pk.G0 288 veff = isp * pk.G0 297 … rfwd[i], vfwd[i], mfwd[i], ufwd[i], disturbance, fwd_dt[i], pk.MU_SUN, veff, -10, -10) 300 rfwd[i], vfwd[i], mfwd[i], ufwd[i], fwd_dt[i], pk.MU_SUN, veff, -10, -10) 315 veff = isp * pk.G0 324 … vbwd[-i - 1], mbwd[-i - 1], ubwd[-i - 1], disturbance, -bwd_dt[-i - 1], pk.MU_SUN, veff, -10, -10) 327 …rbwd[-i - 1], vbwd[-i - 1], mbwd[-i - 1], ubwd[-i - 1], -bwd_dt[-i - 1], pk.MU_SUN, veff, -10, -10) 367 veff = isp * pk.G0 399 veff = isp * pk.G0 408 … i], pk.MU_SUN, veff, N=10, units=units, color=(alphas[i], 0, 1 - alphas[i]), axes=axes) [all …]
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/dports/astro/py-pykep/pykep-2.6/pykep/trajopt/ |
H A D | _lt_margo.py | 246 veff = isp * pk.G0 288 veff = isp * pk.G0 297 … rfwd[i], vfwd[i], mfwd[i], ufwd[i], disturbance, fwd_dt[i], pk.MU_SUN, veff, -10, -10) 300 rfwd[i], vfwd[i], mfwd[i], ufwd[i], fwd_dt[i], pk.MU_SUN, veff, -10, -10) 315 veff = isp * pk.G0 324 … vbwd[-i - 1], mbwd[-i - 1], ubwd[-i - 1], disturbance, -bwd_dt[-i - 1], pk.MU_SUN, veff, -10, -10) 327 …rbwd[-i - 1], vbwd[-i - 1], mbwd[-i - 1], ubwd[-i - 1], -bwd_dt[-i - 1], pk.MU_SUN, veff, -10, -10) 367 veff = isp * pk.G0 399 veff = isp * pk.G0 408 … i], pk.MU_SUN, veff, N=10, units=units, color=(alphas[i], 0, 1 - alphas[i]), axes=axes) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | multigrid.py | 917 veff[:,:,idx_l[:,None],idx_h] += v 920 return veff 1007 veff = _format_jks(veff, dm_kpts, input_band, kpts) 1015 veff = lib.tag_array(veff, ecoul=ecoul, exc=excsum, vj=vj, vk=None) 1016 return nelec, excsum, veff 1106 veff = _format_jks(veff, dm_kpts, input_band, kpts) 1114 veff = lib.tag_array(veff, ecoul=ecoul, exc=excsum, vj=vj, vk=None) 1115 return nelec, excsum, veff 1175 return veff.reshape(dm_kpts.shape) 1257 return veff.reshape(dm_kpts.shape) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | tdrks.py | 96 veff = vj[1] * 2 - vk[1] + f1vo[0] * 2 98 veff = -vk[1] + f1vo[0] * 2 99 veff0mop = reduce(numpy.dot, (mo_coeff.T, veff, mo_coeff)) 102 veff = -vk[2] 103 veff0mom = reduce(numpy.dot, (mo_coeff.T, veff, mo_coeff)) 111 veff = vj[1] * 2 + f1vo[0] * 2 113 veff = f1vo[0] * 2 114 veff0mop = reduce(numpy.dot, (mo_coeff.T, veff, mo_coeff)) 132 veff = vresp(z1ao+z1ao.T) 135 im0[:nocc,:nocc] = reduce(numpy.dot, (orbo.T, veff0doo+veff, orbo))
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H A D | tduhf.py | 92 veff = vj[0,1]+vj[1,1] - vk[:,1] 93 veff0mopa = reduce(numpy.dot, (mo_coeff[0].T, veff[0], mo_coeff[0])) 94 veff0mopb = reduce(numpy.dot, (mo_coeff[1].T, veff[1], mo_coeff[1])) 99 veff = -vk[:,2] 100 veff0moma = reduce(numpy.dot, (mo_coeff[0].T, veff[0], mo_coeff[0])) 101 veff0momb = reduce(numpy.dot, (mo_coeff[1].T, veff[1], mo_coeff[1])) 128 veff = vresp((z1ao+z1ao.transpose(0,2,1)) * .5) 132 im0a[:nocca,:nocca] = reduce(numpy.dot, (orboa.T, veff0doo[0]+veff[0], orboa)) * .5 133 im0b[:noccb,:noccb] = reduce(numpy.dot, (orbob.T, veff0doo[1]+veff[1], orbob)) * .5
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H A D | tduks.py | 114 veff = vj[0,1]+vj[1,1] - vk[:,1] + f1vo[:,0] * 2 115 veff0mopa = reduce(numpy.dot, (mo_coeff[0].T, veff[0], mo_coeff[0])) 116 veff0mopb = reduce(numpy.dot, (mo_coeff[1].T, veff[1], mo_coeff[1])) 121 veff = -vk[:,2] 122 veff0moma = reduce(numpy.dot, (mo_coeff[0].T, veff[0], mo_coeff[0])) 123 veff0momb = reduce(numpy.dot, (mo_coeff[1].T, veff[1], mo_coeff[1])) 136 veff = vj[0,1]+vj[1,1] + f1vo[:,0] * 2 137 veff0mopa = reduce(numpy.dot, (mo_coeff[0].T, veff[0], mo_coeff[0])) 138 veff0mopb = reduce(numpy.dot, (mo_coeff[1].T, veff[1], mo_coeff[1])) 167 veff = vresp((z1ao+z1ao.transpose(0,2,1)) * .5) [all …]
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H A D | tdrhf.py | 72 veff = vj[1] * 2 - vk[1] 74 veff = -vk[1] 75 veff0mop = reduce(numpy.dot, (mo_coeff.T, veff, mo_coeff)) 78 veff = -vk[2] 79 veff0mom = reduce(numpy.dot, (mo_coeff.T, veff, mo_coeff)) 96 veff = vresp(z1ao+z1ao.T) 99 im0[:nocc,:nocc] = reduce(numpy.dot, (orbo.T, veff0doo+veff, orbo))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/ |
H A D | _ddcosmo_tdscf_grad.py | 143 veff = vj[1] * 2 - vk[1] 145 veff = -vk[1] 149 veff = -vk[2] 168 veff = vresp(z1ao+z1ao.T) 299 veff = -vk[1] + f1vo[0] * 2 303 veff = -vk[2] 319 veff = f1vo[0] * 2 339 veff = vresp(z1ao+z1ao.T) 492 veff = vj[0,1]+vj[1,1] - vk[:,1] 499 veff = -vk[:,2] [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/ |
H A D | rks.py | 137 veff = vj1 - hyb * .5 * vk1 144 veff -= (alpha-hyb) * .5 * vk1 149 veff = vj1[0] 150 vtot = h1 + v1 + veff + vxc1ao[ia] + veff.transpose(0,2,1)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
H A D | rks.py | 82 veff = vxc[ia] 89 veff -= (alpha-hyb)*.5 * vk1.reshape(3,3,nao,nao) 90 veff[:,:,:,p0:p1] -= (alpha-hyb)*.5 * vk2.reshape(3,3,nao,p1-p0) 96 veff -= (alpha-hyb)*.5 * vk1.transpose(0,2,1).reshape(3,3,nao,nao) 141 veff = vj1 - hyb * .5 * vk1 142 veff[:,p0:p1] += vj2 - hyb * .5 * vk2 150 veff -= (alpha-hyb) * .5 * vk1 151 veff[:,p0:p1] -= (alpha-hyb) * .5 * vk2 157 veff = vj1 158 veff[:,p0:p1] += vj2 [all …]
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/dports/astro/pykep/pykep-2.6/include/keplerian_toolbox/core_functions/ |
H A D | jorba.h | 126 …or_coefficients_fixed_thrust(MY_FLOAT t, MY_FLOAT *x, int order, double mu, double veff, double ux, 130 double veff, double ux, double uy, double uz); 134 … double mu, double veff, double ux, double uy, double uz);
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H A D | propagate_taylor_jorba.hpp | 59 …_jorba(T &r0, T &v0, double &m0, const T &u, const double &t, const double &mu, const double &veff, in propagate_taylor_jorba() argument 96 &order, mu, veff, u_copy[0], u_copy[1], u_copy[2]); in propagate_taylor_jorba()
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H A D | propagate_taylor.hpp | 41 … const double &mu, const double &veff, const double &xm, const double &eps_a, in propagate_taylor_step() argument 112 (n == 0) ? x[n + 1][6] = -sqrtT / veff : x[n + 1][6] = 0; in propagate_taylor_step() 197 … const double &veff = 1, const int &log10tolerance = -10, const int &log10rtolerance = -10, in propagate_taylor() argument 234 … double h = propagate_taylor_step(r0, v0, m0, step, order, u, mu, veff, xm, eps_a, eps_r, _x, _u); in propagate_taylor()
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/dports/astro/py-pykep/pykep-2.6/include/keplerian_toolbox/core_functions/ |
H A D | jorba.h | 126 …or_coefficients_fixed_thrust(MY_FLOAT t, MY_FLOAT *x, int order, double mu, double veff, double ux, 130 double veff, double ux, double uy, double uz); 134 … double mu, double veff, double ux, double uy, double uz);
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H A D | propagate_taylor_jorba.hpp | 59 …_jorba(T &r0, T &v0, double &m0, const T &u, const double &t, const double &mu, const double &veff, in propagate_taylor_jorba() argument 96 &order, mu, veff, u_copy[0], u_copy[1], u_copy[2]); in propagate_taylor_jorba()
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/dports/astro/py-pykep/pykep-2.6/include/keplerian_toolbox/sims_flanagan/ |
H A D | leg_s.hpp | 320 double veff = m_sc.get_isp() * ASTRO_G0; in compute_mismatch_con() local 336 … propagate_taylor_s(rfwd, vfwd, mfwd, tfwd, thrust, ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol); in compute_mismatch_con() 350 …propagate_taylor_s(rback, vback, mback, tback, thrust, -ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol… in compute_mismatch_con() 398 double veff = m_sc.get_isp() * ASTRO_G0; in compute_states() local 418 … propagate_taylor_s(rfwd, vfwd, mfwd, tfwd, thrust, ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol); in compute_states() 439 …propagate_taylor_s(rback, vback, mback, tback, thrust, -ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol… in compute_states()
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/dports/astro/pykep/pykep-2.6/include/keplerian_toolbox/sims_flanagan/ |
H A D | leg_s.hpp | 320 double veff = m_sc.get_isp() * ASTRO_G0; in compute_mismatch_con() local 336 … propagate_taylor_s(rfwd, vfwd, mfwd, tfwd, thrust, ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol); in compute_mismatch_con() 350 …propagate_taylor_s(rback, vback, mback, tback, thrust, -ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol… in compute_mismatch_con() 398 double veff = m_sc.get_isp() * ASTRO_G0; in compute_states() local 418 … propagate_taylor_s(rfwd, vfwd, mfwd, tfwd, thrust, ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol); in compute_states() 439 …propagate_taylor_s(rback, vback, mback, tback, thrust, -ds, m_mu, veff, m_c, m_alpha, m_tol, m_tol… in compute_states()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/eph/ |
H A D | eph_fd.py | 82 veff = mygrad.get_veff() 83 RESTRICTED = (veff.ndim==4) 86 vtmp = veff - v1e.transpose(1,0,2,3) 88 vtmp = veff - v1e.transpose(1,0,2,3)[:,None]
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