/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/ParO/ |
H A D | paro_k.f90 | 79 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 D | paro_gamma.f90 | 79 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 D | integrals_2el_single.cc | 55 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 D | rpsi2 | 16 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 D | makefile | 114 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 D | sts_serial.c | 97 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 D | vpsi.cl | 53 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 D | oct_exchange.F90 | 121 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 D | ClauseList.h | 100 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 D | psi_lmbda_sic.f | 6 > 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 D | psi_lmbda_paw.f | 10 > 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 D | inner_loop_qmmm_step.F | 8 > 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 D | psi_lmbda_sic.f | 6 > 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 D | psi_lmbda_paw.f | 10 > 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 D | inner_loop_qmmm_step.F | 8 > 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 D | paw_psi2.F | 123 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 D | paw_psi2.F | 123 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 D | eqearth.cpp | 47 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 D | cpsi_lmbda.F | 10 > 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 D | cpsi_lmbda.F | 10 > 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 D | chi_lmbda.f | 8 > 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 D | chi_lmbda.f | 8 > 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 D | dataVis.cpp | 150 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 D | as2007_QT_equal_autocorr.mod | 5 % [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 D | state_vector_test.py | 16 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)
|