/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | atmfuncs.f | 617 real(dp) rmod, phir, dphidr 647 call rad_get(func,rmod,phir,dphidr) 650 phi=phir 656 phi = phir * rly(ilm) 695 real(dp) rmod, phir 724 call rad_get(func,rmod,phir,dphidr) 727 phi=phir 729 phi=phir*r 731 dphidr=dphidr+phir 733 phi=phir*r**l [all …]
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H A D | matel_registry.F90 | 330 real(dp) rmod, phir, dphidr local 351 call rad_get(func,rmod,phir,dphidr) 354 phi=phir 359 phi = phir * rly(ilm) 361 grphi(i)=dphidr*rly(ilm)*r(i)/rmod+phir*grly(i,ilm)
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/dports/math/maxima/maxima-5.43.2/src/numerical/slatec/ |
H A D | zuoik.lisp | 31 (gnu 0.0) (phii 0.0) (phir 0.0) (rcz 0.0) (str 0.0) (sti 0.0) 65 (zunik zrr zri gnu ikflg 1 tol init phir phii zeta1r zeta1i zeta2r 69 (setf phir var-7) 89 (zunhj znr zni gnu 1 tol phir phii argr argi zeta1r zeta1i zeta2r 92 (setf phir var-5) 116 (setf aphi (coerce (realpart (zabs phir phii)) 'double-float)) 142 (zlog phir phii str sti idum) 182 (setf phir var-7) 200 (setf phir var-5) 220 (setf aphi (coerce (realpart (zabs phir phii)) 'double-float)) [all …]
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H A D | zuni1.lisp | 35 (c2r 0.0) (fn 0.0) (phii 0.0) (phir 0.0) (rast 0.0) (rs1 0.0) 43 sumr sumi str sti rzr rzi rs1 rast phir 65 (zunik zr zi fn 1 1 tol init phir phii zeta1r zeta1i zeta2r zeta2i 69 (setf phir var-7) 102 (zunik zr zi fn 1 0 tol init phir phii zeta1r zeta1i zeta2r 107 (setf phir var-7) 132 (setf aphi (coerce (realpart (zabs phir phii)) 'double-float)) 139 (setf s2r (- (* phir sumr) (* phii sumi))) 140 (setf s2i (+ (* phir sumi) (* phii sumr)))
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H A D | zunik.lisp | 111 (zrr zri fnu ikflg ipmtr tol init phir phii zeta1r zeta1i zeta2r 116 phir tol fnu zri zrr)) 133 (setf phir 1.0) 176 (setf phir 237 (setf phir 257 (setf phir 273 phir
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H A D | zuni2.lisp | 49 (phii 0.0) (phir 0.0) (rast 0.0) (raz 0.0) (rs1 0.0) (rzi 0.0) 57 rzi rs1 raz rast phir phii fn dair daii c2r 106 (zunhj znr zni fn 1 tol phir phii argr argi zeta1r zeta1i zeta2r 109 (setf phir var-5) 145 (zunhj znr zni fn 0 tol phir phii argr argi zeta1r zeta1i zeta2r 148 (setf phir var-5) 177 (setf aphi (coerce (realpart (zabs phir phii)) 'double-float)) 208 (setf s2r (- (* phir str) (* phii sti))) 209 (setf s2i (+ (* phir sti) (* phii str)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/ |
H A D | vdw_DF_kernel.F | 28 integer Nqs,qmesh(2),g(2),phir(2),phir0(2),phik(2),phik0(2) local 105 value= value.and.BA_push_get(mt_dbl,nr1,'phir',phir(2),phir(1)) 174 > qa,qb,nr,dr,dbl_mb(phir(1))) 179 > nr,dr,dbl_mb(phir(1)), 233 value = value.and.BA_pop_stack(phir(2)) 260 > q1,q2,nr,dr,phir) 267 real*8 phir(0:nr) local 468 subroutine vdw_DF_kernel_bessel(q,dq,nr,dr,phir,nk,dk,phik, argument 473 real*8 dr,phir(0:nr) local 489 A = phir(nr)*rmax**6 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/ |
H A D | vdw_DF_kernel.F | 28 integer Nqs,qmesh(2),g(2),phir(2),phir0(2),phik(2),phik0(2) 105 value= value.and.BA_push_get(mt_dbl,nr1,'phir',phir(2),phir(1)) 174 > qa,qb,nr,dr,dbl_mb(phir(1))) 179 > nr,dr,dbl_mb(phir(1)), 233 value = value.and.BA_pop_stack(phir(2)) 260 > q1,q2,nr,dr,phir) 267 real*8 phir(0:nr) 468 subroutine vdw_DF_kernel_bessel(q,dq,nr,dr,phir,nk,dk,phik, argument 473 real*8 dr,phir(0:nr) 489 A = phir(nr)*rmax**6 [all …]
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/ |
H A D | vv_vdwxc.F90 | 253 phir(:,:,:)=>null(), &! Table of phi(r) 585 call re_alloc( phir, 0,nr, 1,nkfg, 1,nkfg, myName//'phir' ) 613 phir(ir,ik1,ik2) = vv_vdw_phi_val( kf1, kf2, kg1, kg2, r(ir) ) 618 phir(ir,ik1,ik2) = phir(ir,ik1,ik2) * cutoff( r(ir)/rcut ) 622 call radfft( 0, nr, rcut, phir(:,ik1,ik2), phik(:,ik1,ik2) ) 635 call radfft( 0, nr, kmax, phik(:,ik1,ik2), phir(:,ik1,ik2) ) 636 phir(:,ik1,ik2) = phir(:,ik1,ik2) / (2*pi)**1.5_dp 643 call spline( dr, phir(:,ik1,ik2), nr+1, dphidr0, dphidrmax, & 649 phir(:,ik2,ik1) = phir(:,ik1,ik2) 860 call splint( dr, phir(:,ik1,ik2), d2phidr2(:,ik1,ik2), &
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H A D | vdwxc.F90 | 368 phir(:,:,:)=>null(), &! Table of phi(r) 1645 call re_alloc( phir, 0,nr, 1,mq, 1,mq, myName//'phir' ) 1680 phir(ir,iq1,iq2) = phi_interp( q1*r(ir), q2*r(ir) ) 1682 phi(:) = phir(:,iq1,iq2) 1691 phir(ir,iq1,iq2) = phi0 + phi2 * r(ir)**2 1697 phir(ir,iq1,iq2) = phir(ir,iq1,iq2) * cutoff( r(ir)/rcut ) 1704 call radfft( 0, nr, rcut, phir(:,iq1,iq2), phik(:,iq1,iq2) ) 1717 call radfft( 0, nr, kmax, phik(:,iq1,iq2), phir(:,iq1,iq2) ) 1718 phir(:,iq1,iq2) = phir(:,iq1,iq2) / (2*pi)**1.5_dp 1725 call spline( dr, phir(:,iq1,iq2), nr+1, dphidr0, dphidrmax, & [all …]
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/ |
H A D | vv_vdwxc.F90 | 249 phir(:,:,:)=>null(), &! Table of phi(r) variable 581 call re_alloc( phir, 0,nr, 1,nkfg, 1,nkfg, myName//'phir' ) 609 phir(ir,ik1,ik2) = vv_vdw_phi_val( kf1, kf2, kg1, kg2, r(ir) ) 614 phir(ir,ik1,ik2) = phir(ir,ik1,ik2) * cutoff( r(ir)/rcut ) 618 call radfft( 0, nr, rcut, phir(:,ik1,ik2), phik(:,ik1,ik2) ) 631 call radfft( 0, nr, kmax, phik(:,ik1,ik2), phir(:,ik1,ik2) ) 632 phir(:,ik1,ik2) = phir(:,ik1,ik2) / (2*pi)**1.5_dp 639 call spline( dr, phir(:,ik1,ik2), nr+1, dphidr0, dphidrmax, & 645 phir(:,ik2,ik1) = phir(:,ik1,ik2) 856 call splint( dr, phir(:,ik1,ik2), d2phidr2(:,ik1,ik2), &
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H A D | vdwxc.F90 | 364 phir(:,:,:)=>null(), &! Table of phi(r) variable 1641 call re_alloc( phir, 0,nr, 1,mq, 1,mq, myName//'phir' ) 1676 phir(ir,iq1,iq2) = phi_interp( q1*r(ir), q2*r(ir) ) 1678 phi(:) = phir(:,iq1,iq2) 1687 phir(ir,iq1,iq2) = phi0 + phi2 * r(ir)**2 1693 phir(ir,iq1,iq2) = phir(ir,iq1,iq2) * cutoff( r(ir)/rcut ) 1700 call radfft( 0, nr, rcut, phir(:,iq1,iq2), phik(:,iq1,iq2) ) 1713 call radfft( 0, nr, kmax, phik(:,iq1,iq2), phir(:,iq1,iq2) ) 1714 phir(:,iq1,iq2) = phir(:,iq1,iq2) / (2*pi)**1.5_dp 1721 call spline( dr, phir(:,iq1,iq2), nr+1, dphidr0, dphidrmax, & [all …]
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/dports/devel/ga/ga-5.8/global/examples/md_cluster/ |
H A D | pairs.F | 10 double precision rsqi,r6i,dedr,dedrd,dedrr,phid,phir 113 phir = a12(j) * r6i * r6i 115 savr(j) = savr(j) + phir + rcp(j) 117 dedrr = twelve * phir 222 phir = b12(j) * r6i * r6i 224 savr(j) = savr(j) + phir + brcp(j) 226 dedrr = twelve * phir
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/meam/ |
H A D | meam_setup_done.F | 187 allocate(phir(nr,(neltypes*(neltypes+1))/2)) 210 phir(j,nv2) = phi_meam(r,a,b) 260 phir(j,nv2) = phir(j,nv2) - 264 phir(j,nv2) = phir(j,nv2) - 279 phir(j,nv2) = phir(j,nv2) - 287 phir(j,nv2) = phir(j,nv2) + 303 phir(j,nv2) = zbl(r,ielt_meam(a),ielt_meam(b)) 307 phir(j,nv2) = frac*phir(j,nv2) + (1-frac)*phizbl 969 phirar(j,ind) = phir(j,ind)
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H A D | meam_cleanup.F | 16 deallocate(phir,STAT=dealloc_error)
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H A D | meam_data.F | 67 real*8, allocatable :: phir(:,:)
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/dports/science/lammps/lammps-stable_29Sep2021/src/MEAM/ |
H A D | meam_setup_done.cpp | 186 if (this->phir != nullptr) in compute_pair_meam() 187 memory->destroy(this->phir); in compute_pair_meam() 204 memory->create(this->phir, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phir"); in compute_pair_meam() 224 this->phir[nv2][j] = phi_meam(r, a, b); in compute_pair_meam() 261 this->phir[nv2][j] = this->phir[nv2][j] - Z2 * scrn / (2 * Z1) * phiaa; in compute_pair_meam() 265 this->phir[nv2][j] = this->phir[nv2][j] - Z2 * scrn2 / (2 * Z1) * phibb; in compute_pair_meam() 282 this->phir[nv2][j] = this->phir[nv2][j] - 0.75 * S11 * phiaa - 0.25 * S22 * phibb; in compute_pair_meam() 286 this->phir[nv2][j]+= phi_meam_series(scrn, Z1, Z2, a, b, r, arat); in compute_pair_meam() 299 this->phir[nv2][j] = zbl(r, this->ielt_meam[a], this->ielt_meam[b]); in compute_pair_meam() 303 this->phir[nv2][j] = frac * this->phir[nv2][j] + (1 - frac) * phizbl; in compute_pair_meam() [all …]
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H A D | meam_impl.cpp | 30 phir = phirar = phirar1 = phirar2 = phirar3 = phirar4 = phirar5 = phirar6 = nullptr; in MEAM() 63 memory->destroy(this->phir); in ~MEAM()
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/dports/science/octopus/octopus-10.5/src/td/ |
H A D | pes_spm.F90 | 95 FLOAT :: thetar, phir, radius 300 phir = iph * M_TWO * M_PI / this%nstepsphir 301 this%rcoords_nrm(1, isp) = cos(phir) * sin(thetar) 302 if(mdim >= 2) this%rcoords_nrm(2, isp) = sin(phir) * sin(thetar) 459 FLOAT :: omega, thetar, phir 579 phir = iph * M_TWO * M_PI / this%nstepsphir 580 write(iunittwo,'(5(1x,e18.10E3))') omega, phir, spctrout(iph + 1, iom) 612 phir = iph * M_TWO * M_PI / this%nstepsphir 614 write(iunittwo,'(5(1x,e18.10E3))') omega, thetar, phir, spctrout(isp, iom) 625 phir = iphi * M_TWO * M_PI / this%nstepsphir [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | io_dyn_mat_old.f90 | 109 REAL(DP) :: phir(3),phii(3) local 272 IF (ionode) READ (1,*) (phir(j),phii(j),j=1,3) 273 CALL mp_bcast(phir, ionode_id, intra_image_comm) 276 phiq (i,j,na,nb,nqs) = CMPLX(phir(j),phii(j),kind=DP)
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/dports/science/thermofun/thermofun-0.3.8/ThermoFun/Substances/Solvent/Reaktoro/ |
H A D | WaterHelmholtzStateWagnerPruss.cpp | 174 Reaktoro_::ThermoScalar phir; in waterHelmholtzStateWagnerPruss() local 198 phir += A; in waterHelmholtzStateWagnerPruss() 225 phir += B; in waterHelmholtzStateWagnerPruss() 258 phir += C; in waterHelmholtzStateWagnerPruss() 326 phir += D; in waterHelmholtzStateWagnerPruss() 338 const auto phi = phio + phir ; in waterHelmholtzStateWagnerPruss()
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/dports/math/freefem++/FreeFem-sources-4.6/idp/ |
H A D | ffddm_partitioning.idp | 94 VhGlobalff phir; 97 phir[] = vSuppi(0,VhGlobalff); 98 phir = phir > 0.; 99 khi = phir; 134 VhGlobalff phir; 137 phir = phir > 0.; 138 phi = phir; 142 VhGlobalff phir; 144 phir[] = vSuppi(0,VhGlobalff); 145 phir = phir > 0.; [all …]
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/dports/print/texlive-base/texlive-20150521-source/utils/devnag/tests/ |
H A D | misspaal.dn | 31 phir bhii vi"svaas karane ke lie maiMne apanaa ca"smaa .thiik kiyaa| 73 mac!'' aur phir merii taraf muRakar bolii, ``tum is bas se kahaa/ tak 83 tum do-caar din yahiiM ruko, phir cale jaanaa|''
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/tpx/ |
H A D | HFC134a.cpp | 88 double phir = sum1 + exp(-delta)*sum2 + exp(-delta*delta)*sum3 in fp() local 91 return R*T*(phir + phi0); in fp()
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/dports/science/getdp/getdp-3.4.0-source/Numeric/ |
H A D | BesselLib.f | 2204 phir = 1.0d0 2259 phir = str*rfn13 2365 phir = str*rfn13 2573 aphi = zabs2(phir,phii) 3075 phir = 1.0d0 3140 phir = cwrkr(16)*con(1) 3157 phir = cwrkr(16)*con(2) 3428 phidr = phir(j) 3920 phidr = phir(j) 4184 aphi = zabs2(phir,phii) [all …]
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