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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dc6_tfvw.f9036 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 …]
H A Dascheqps_drv.f9034 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dnewdq.f9055 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Ddvanqq.f9066 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Depw_init.f9042 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)
/dports/astro/pykep/pykep-2.6/pykep/core/
H A Dcore.cpp126 … 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()
/dports/astro/py-pykep/pykep-2.6/pykep/core/
H A Dcore.cpp126 … 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()
/dports/astro/pykep/pykep-2.6/pykep/trajopt/
H A D_lt_margo.py246 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 …]
/dports/astro/py-pykep/pykep-2.6/pykep/trajopt/
H A D_lt_margo.py246 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dmultigrid.py917 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Dtdrks.py96 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))
H A Dtduhf.py92 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
H A Dtduks.py114 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 …]
H A Dtdrhf.py72 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))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/
H A D_ddcosmo_tdscf_grad.py143 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/
H A Drks.py137 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/
H A Drks.py82 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 …]
/dports/astro/pykep/pykep-2.6/include/keplerian_toolbox/core_functions/
H A Djorba.h126 …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);
H A Dpropagate_taylor_jorba.hpp59 …_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()
H A Dpropagate_taylor.hpp41 … 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()
/dports/astro/py-pykep/pykep-2.6/include/keplerian_toolbox/core_functions/
H A Djorba.h126 …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);
H A Dpropagate_taylor_jorba.hpp59 …_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()
/dports/astro/py-pykep/pykep-2.6/include/keplerian_toolbox/sims_flanagan/
H A Dleg_s.hpp320 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()
/dports/astro/pykep/pykep-2.6/include/keplerian_toolbox/sims_flanagan/
H A Dleg_s.hpp320 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/eph/
H A Deph_fd.py82 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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