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/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/ParO/
H A Dparo_k.f9079 COMPLEX(DP), ALLOCATABLE :: psi2(:,:) local
93 ALLOCATE ( psi2(npwx*npol,2*nbnd), ew(2*nbnd), conv(nbnd) )
96 psi2(:,1:nbnd) = evc(:,1:nbnd) ! copy input evc into work vector
118 psi2(:,lbnd) = psi2(:,ibnd)
124 psi2(:,lbnd) = psi2(:,ibnd)
135 …CALL pcg_k(hs_1psi, g_1psi, psi2, evc, npw, npwx, nbnd, npol, psi2(:,nbase+ibnd), ethr, iter, eig(…
138 CALL mp_sum(psi2(:,nbase+1:nbase+nactive),inter_bgrp_comm)
144 CALL rotate_wfc_k ( h_psi, s_psi, overlap, npwx, npw, ndiag, ndiag, npol, psi2, psi2, ew )
147 CALL protate_wfc_k( h_psi, s_psi, overlap, npwx, npw, ndiag, ndiag, npol, psi2, psi2, ew )
158 evc(:,1:nbnd) = psi2(:,1:nbnd)
[all …]
H A Dparo_gamma.f9079 COMPLEX(DP), ALLOCATABLE :: psi2(:,:) local
94 ALLOCATE ( psi2(npwx,2*nbnd), ew(2*nbnd), conv(nbnd) )
97 psi2(:,1:nbnd) = evc(:,1:nbnd) ! copy input evc into work vector
119 psi2(:,lbnd) = psi2(:,ibnd)
125 psi2(:,lbnd) = psi2(:,ibnd)
136 …CALL pcg_gamma(hs_1psi, g_1psi, psi2, evc, npw, npwx, nbnd, psi2(:,nbase+ibnd), ethr, iter, eig(ib…
139 CALL mp_sum(psi2(:,nbase+1:nbase+nactive),inter_bgrp_comm)
145 CALL rotate_wfc_gamma ( h_psi, s_psi, overlap, npwx, npw, ndiag, ndiag, psi2, psi2, ew )
148 CALL protate_wfc_gamma( h_psi, s_psi, overlap, npwx, npw, ndiag, ndiag, psi2, psi2, ew )
160 evc(:,1:nbnd) = psi2(:,1:nbnd)
[all …]
/dports/science/ergo/ergo-3.8/source/integrals/
H A Dintegrals_2el_single.cc55 const DistributionSpecStruct* psi2, in do_2e_integral_using_symb_info_h() argument
60 ergo_real alpha2 = psi2->exponent; in do_2e_integral_using_symb_info_h()
70 n2 += psi2->monomialInts[i]; in do_2e_integral_using_symb_info_h()
75 int n2x = psi2->monomialInts[0]; in do_2e_integral_using_symb_info_h()
76 int n2y = psi2->monomialInts[1]; in do_2e_integral_using_symb_info_h()
77 int n2z = psi2->monomialInts[2]; in do_2e_integral_using_symb_info_h()
82 ergo_real dx0 = psi2->centerCoords[0] - psi1->centerCoords[0]; in do_2e_integral_using_symb_info_h()
83 ergo_real dx1 = psi2->centerCoords[1] - psi1->centerCoords[1]; in do_2e_integral_using_symb_info_h()
84 ergo_real dx2 = psi2->centerCoords[2] - psi1->centerCoords[2]; in do_2e_integral_using_symb_info_h()
127 const DistributionSpecStruct* psi2, in do_2e_integral_using_symb_info() argument
[all …]
/dports/biology/psi88/psi88/unix/
H A Drpsi216 time PSI2 < $1.psi2
24 time PSI2HP < $2.psi2
30 time PSI2HP < $1.psi2
36 time PSI2CT < $2.psi2
43 time PSI2CT < $1.psi2
50 time PSI2PS < $2.psi2
57 time PSI2PS < $1.psi2
64 time PSI2 < $2.psi2
75 time PSI2 < $1.psi2
/dports/biology/psi88/psi88/src/
H A Dmakefile114 PSI2: psi2.f
115 ${FC} $(FFLAGS) psi2.f -o PSI2 $(GRLIBS) $(LDFLAGS)
121 PSI2GKS: psi2.f gksplot.f
122 ${FC} $(FFLAGS) psi2.f gksplot.f -o PSI2GKS $(LDFLAGS) $(GKSLIB)
127 PSI2CT: psi2.f ctplot.f
128 ${FC} $(FFLAGS) psi2.f ctplot.f -o PSI2CT $(LDFLAGS)
134 PSI2PS: psi2.f psplot.f
135 ${FC} $(FFLAGS) psi2.f psplot.f -o PSI2PS $(LDFLAGS)
141 PSI2HP: psi2.f hpplot.f
142 ${FC} $(FFLAGS) psi2.f hpplot.f -o PSI2HP $(LDFLAGS)
/dports/math/dieharder/dieharder-3.31.1/libdieharder/
H A Dsts_serial.c97 double **freq,*psi2,*delpsi2,*del2psi2; in sts_serial() local
156 psi2 = (double *) malloc(nb1*sizeof(double)); in sts_serial()
159 memset(psi2,0,nb1*sizeof(double)); in sts_serial()
282 psi2[m] += freq[m][i]*freq[m][i]; in sts_serial()
285 psi2[m] = pow(2,m)*psi2[m]/bsize - bsize; in sts_serial()
287 printf("# sts_serial(): psi2[%u] = %f\n",m,psi2[m]); in sts_serial()
304 delpsi2[m] = psi2[m] - psi2[m-1]; in sts_serial()
305 del2psi2[m] = psi2[m] - 2.0*psi2[m-1] + psi2[m-2]; in sts_serial()
327 free(psi2); in sts_serial()
/dports/science/octopus/octopus-10.5/share/opencl/
H A Dvpsi.cl53 const double2 psi2 = psi[ip*ldpsi + ist + 1];
56 vpsi[ip*ldvpsi + ist] += vi1*psi1 + double2(vi3*psi2.x - vi4*psi2.y, vi3*psi2.y + vi4*psi2.x);
57 … vpsi[ip*ldvpsi + ist + 1] += vi2*psi2 + double2(vi3*psi1.x + vi4*psi1.y, vi3*psi1.y - vi4*psi1.x);
59 vpsi[ip*ldvpsi + ist] += vi1*psi1 + (double2)(vi3*psi2.x - vi4*psi2.y, vi3*psi2.y + vi4*psi2.x);
60 …vpsi[ip*ldvpsi + ist + 1] += vi2*psi2 + (double2)(vi3*psi1.x + vi4*psi1.y, vi3*psi1.y - vi4*psi1.x…
/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Doct_exchange.F90121 CMPLX, allocatable :: psi2(:, :)
125 SAFE_ALLOCATE(psi2(1:mesh%np, 1:this%oct_st%d%dim))
134 call states_elec_get_state(this%oct_st, mesh, jst, 1, psi2)
148 call states_elec_get_state(this%oct_st, mesh, jst, ik, psi2)
164 SAFE_DEALLOCATE_A(psi2)
194 CMPLX, allocatable :: psi(:, :), psi2(:, :)
200 SAFE_ALLOCATE(psi2(1:mesh%np, 1:this%oct_st%d%dim))
205 call states_elec_get_state(this%oct_st, mesh, ist, 1, psi2)
213 call states_elec_get_state(this%oct_st, mesh, ist, ik, psi2)
218 psi2(ip, 1) * (this%oct_pot(ip, ik2) + this%oct_fxc(ip, ik, ik2)*this%oct_rho(ip, ik2))
[all …]
/dports/math/stp/stp-2.3.3/include/stp/ToSat/ASTNode/
H A DClauseList.h100 ClauseList* psi2 = ClauseList::COPY(varphi2); in UNION() local
101 if (psi1->size() < psi2->size()) in UNION()
103 psi2->insert(psi1); in UNION()
105 return psi2; in UNION()
109 psi1->insert(psi2); in UNION()
110 delete psi2; in UNION() local
117 ClauseList* psi2 = ClauseList::COPY(varphi2); in INPLACE_UNION() local
118 varphi1->insert(psi2); in INPLACE_UNION()
119 delete psi2; in INPLACE_UNION() local
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dpsi_lmbda_sic.f6 > psi1,psi2, argument
13 complex*16 psi2(npack1,nemaxq) local
59 call Dneall_ffm_sym_Multiply(ms,psi2,psi2,npack1,tmp(s22))
60 call Dneall_ffm_sym_Multiply(ms,psi2,psi1,npack1,tmp(s21))
61 call Dneall_ffm_sym_Multiply(ms,psi1,psi2,npack1,tmp(s12))
123 call Dneall_f_GramSchmidt(ms,psi2,npack1)
133 > psi2,1.0d0)
H A Dpsi_lmbda_paw.f10 > psi1,psi2, argument
16 complex*16 psi2(npack1,nemax) local
59 call Dneall_ffm_sym_Multiply(ms,psi2,psi2,npack1,tmp(A))
60 call Dneall_ffm_Multiply(ms,psi1,psi2,npack1,tmp(B))
64 call psp_add_paw_extra_overlap1(ms,psi2,tmp(A))
65 call psp_add_paw_extra_overlap2(ms,psi1,psi2,tmp(B))
85 call Dneall_f_Sortho(ms,psi2,psi1,npack1)
92 > psi2,1.0d0)
H A Dinner_loop_qmmm_step.F8 > psi0,psi1,psi2,dn, argument
20 complex*16 psi2(npack1,nemax) local
184 call dcopy(2*npack1*nemax,psi2,1,psi1,1)
402 call Pack_c_SMul(1,2.0d0*sse,psi2(1,n),psi2(1,n))
409 call Pack_c_SMul(1,dte,Hpsi(1,n),psi2(1,n))
421 call Pack_c_SMul(1,dte,Hpsi(1,n),psi2(1,n))
422 call Pack_cc_daxpy(1,dt,psi0(1,n),psi2(1,n))
423 call Pack_cc_Sum(1,psi2(1,n),psi1(1,n),psi2(1,n))
444 call psi_lmbda(ispin,ne,nemax,npack1,psi1,psi2,dte0,
460 call Pack_cc_idot(1,psi2(1,i),psi0(1,i),sum)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dpsi_lmbda_sic.f6 > psi1,psi2,
13 complex*16 psi2(npack1,nemaxq)
59 call Dneall_ffm_sym_Multiply(ms,psi2,psi2,npack1,tmp(s22))
60 call Dneall_ffm_sym_Multiply(ms,psi2,psi1,npack1,tmp(s21))
61 call Dneall_ffm_sym_Multiply(ms,psi1,psi2,npack1,tmp(s12))
123 call Dneall_f_GramSchmidt(ms,psi2,npack1)
133 > psi2,1.0d0)
H A Dpsi_lmbda_paw.f10 > psi1,psi2,
16 complex*16 psi2(npack1,nemax)
59 call Dneall_ffm_sym_Multiply(ms,psi2,psi2,npack1,tmp(A))
60 call Dneall_ffm_Multiply(ms,psi1,psi2,npack1,tmp(B))
64 call psp_add_paw_extra_overlap1(ms,psi2,tmp(A))
65 call psp_add_paw_extra_overlap2(ms,psi1,psi2,tmp(B))
85 call Dneall_f_Sortho(ms,psi2,psi1,npack1)
92 > psi2,1.0d0)
H A Dinner_loop_qmmm_step.F8 > psi0,psi1,psi2,dn,
20 complex*16 psi2(npack1,nemax)
184 call dcopy(2*npack1*nemax,psi2,1,psi1,1)
402 call Pack_c_SMul(1,2.0d0*sse,psi2(1,n),psi2(1,n))
409 call Pack_c_SMul(1,dte,Hpsi(1,n),psi2(1,n))
421 call Pack_c_SMul(1,dte,Hpsi(1,n),psi2(1,n))
422 call Pack_cc_daxpy(1,dt,psi0(1,n),psi2(1,n))
423 call Pack_cc_Sum(1,psi2(1,n),psi1(1,n),psi2(1,n))
444 call psi_lmbda(ispin,ne,nemax,npack1,psi1,psi2,dte0,
460 call Pack_cc_idot(1,psi2(1,i),psi0(1,i),sum)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/
H A Dpaw_psi2.F123 paw_psi_ptr=psi2(1)
289 paw_psi_ptr=psi2(1)
409 paw_psi_ptr=psi2(1)
508 paw_psi_ptr=psi2(1)
545 paw_psi_ptr=psi2(1)
580 paw_psi_ptr=psi2(1)
627 paw_psi_ptr=psi2(1)
793 paw_psi_ptr = psi2(1)
824 > dcpl_mb(psi2(1)),1)
843 > dcpl_mb(psi2(1)),1,
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/
H A Dpaw_psi2.F123 paw_psi_ptr=psi2(1)
289 paw_psi_ptr=psi2(1)
409 paw_psi_ptr=psi2(1)
508 paw_psi_ptr=psi2(1)
545 paw_psi_ptr=psi2(1)
580 paw_psi_ptr=psi2(1)
627 paw_psi_ptr=psi2(1)
793 paw_psi_ptr = psi2(1)
824 > dcpl_mb(psi2(1)),1)
843 > dcpl_mb(psi2(1)),1,
[all …]
/dports/graphics/proj/proj-7.2.1/src/projections/
H A Deqearth.cpp47 double psi, psi2, psi6; in eqearth_e_forward() local
63 psi2 = psi * psi; in eqearth_e_forward()
64 psi6 = psi2 * psi2 * psi2; in eqearth_e_forward()
66 xy.x = lp.lam * cos(psi) / (M * (A1 + 3 * A2 * psi2 + psi6 * (7 * A3 + 9 * A4 * psi2))); in eqearth_e_forward()
67 xy.y = psi * (A1 + A2 * psi2 + psi6 * (A3 + A4 * psi2)); in eqearth_e_forward()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/
H A Dcpsi_lmbda.F10 > psi1,psi2,
16 complex*16 psi2(*)
67 call Pneb_ffw_hermit_Multiply(ms,nb,psi2,psi2,npack1,tmp(s22))
68 call Pneb_ffw_hermit_Multiply(ms,nb,psi2,psi1,npack1,tmp(s21))
69 call Pneb_ffw_hermit_Multiply(ms,nb,psi2,psi1,npack1,tmp(s12))
119 call Pneb_orthoCheckMake(.true.,ms,nb,npack1,psi2)
130 > psi2)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/
H A Dcpsi_lmbda.F10 > psi1,psi2,
16 complex*16 psi2(*)
67 call Pneb_ffw_hermit_Multiply(ms,nb,psi2,psi2,npack1,tmp(s22))
68 call Pneb_ffw_hermit_Multiply(ms,nb,psi2,psi1,npack1,tmp(s21))
69 call Pneb_ffw_hermit_Multiply(ms,nb,psi2,psi1,npack1,tmp(s12))
119 call Pneb_orthoCheckMake(.true.,ms,nb,npack1,psi2)
130 > psi2)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/
H A Dchi_lmbda.f8 > psi1,psi2,
15 complex*16 psi2(npack1,ispin)
49 call Pack_cc_dot(1,psi2(1,ms),psi2(1,ms),s22)
50 call Pack_cc_dot(1,psi2(1,ms),psi1(1,ms),s21)
86 call Pack_cc_daxpy(1,alpha,psi1(1,ms),psi2(1,ms))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/
H A Dchi_lmbda.f8 > psi1,psi2,
15 complex*16 psi2(npack1,ispin)
49 call Pack_cc_dot(1,psi2(1,ms),psi2(1,ms),s22)
50 call Pack_cc_dot(1,psi2(1,ms),psi1(1,ms),s21)
86 call Pack_cc_daxpy(1,alpha,psi1(1,ms),psi2(1,ms))
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/attic/
H A DdataVis.cpp150 double psi1,psi2; in main() local
166 psi2=weights[i]*exp(datapoints[i]); in main()
169 data1.push_back(psi1/(psi1+psi2)); //wf1 sample in main()
170 data2.push_back(psi2/(psi1+psi2)); //wf2 sample in main()
174 data3.push_back(psi1/(psi1+psi2)); //wf1 and wf2 in same vector in main()
175 data3.push_back(psi2/(psi1+psi2)); in main()
/dports/science/dynare/dynare-4.6.4/tests/identification/as2007/
H A Das2007_QT_equal_autocorr.mod5 % [psi1,psi2] are not identified instead of [psi1,psi2,rhor,sig2r].
9 parameters tau betta nu phi pistar psi1 psi2 rhor rhog rhoz sig2r sig2g sig2z;
17 psi2 = 0.1250;
31 R = rhor*R(-1)+(1-rhor)*psi1*pie+(1-rhor)*psi2*(y-g)+sqrt(sig2r)*e_R;
45 psi2 , 0.1250;
/dports/science/py-cirq-core/Cirq-0.13.1/cirq-core/cirq/contrib/quimb/
H A Dstate_vector_test.py16 psi2 = ccq.tensor_state_vector(c, q)
17 np.testing.assert_allclose(psi1, psi2, atol=1e-15)
25 psi2 = ccq.tensor_state_vector(c)
26 np.testing.assert_allclose(psi1, psi2, atol=1e-15)
36 psi2 = ccq.tensor_state_vector(c, q)
37 np.testing.assert_allclose(psi1, psi2, atol=1e-8)
44 psi2 = ccq.tensor_state_vector(circuit, qubits)
45 np.testing.assert_allclose(psi1, psi2, atol=1e-8)
52 psi2 = ccq.tensor_state_vector(circuit, qubits)
53 np.testing.assert_allclose(psi1, psi2, atol=1e-8)

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