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/dports/science/siesta/siesta-4.1.5/Src/
H A Datmfuncs.f617 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 …]
H A Dmatel_registry.F90330 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)
/dports/math/maxima/maxima-5.43.2/src/numerical/slatec/
H A Dzuoik.lisp31 (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))
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H A Dzuni1.lisp35 (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)))
H A Dzunik.lisp111 (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
H A Dzuni2.lisp49 (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)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/
H A Dvdw_DF_kernel.F28 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/
H A Dvdw_DF_kernel.F28 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
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/
H A Dvv_vdwxc.F90253 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), &
H A Dvdwxc.F90368 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 …]
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/
H A Dvv_vdwxc.F90249 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), &
H A Dvdwxc.F90364 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 …]
/dports/devel/ga/ga-5.8/global/examples/md_cluster/
H A Dpairs.F10 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
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/meam/
H A Dmeam_setup_done.F187 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)
H A Dmeam_cleanup.F16 deallocate(phir,STAT=dealloc_error)
H A Dmeam_data.F67 real*8, allocatable :: phir(:,:)
/dports/science/lammps/lammps-stable_29Sep2021/src/MEAM/
H A Dmeam_setup_done.cpp186 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 …]
H A Dmeam_impl.cpp30 phir = phirar = phirar1 = phirar2 = phirar3 = phirar4 = phirar5 = phirar6 = nullptr; in MEAM()
63 memory->destroy(this->phir); in ~MEAM()
/dports/science/octopus/octopus-10.5/src/td/
H A Dpes_spm.F9095 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dio_dyn_mat_old.f90109 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)
/dports/science/thermofun/thermofun-0.3.8/ThermoFun/Substances/Solvent/Reaktoro/
H A DWaterHelmholtzStateWagnerPruss.cpp174 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()
/dports/math/freefem++/FreeFem-sources-4.6/idp/
H A Dffddm_partitioning.idp94 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 …]
/dports/print/texlive-base/texlive-20150521-source/utils/devnag/tests/
H A Dmisspaal.dn31 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|''
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/tpx/
H A DHFC134a.cpp88 double phir = sum1 + exp(-delta)*sum2 + exp(-delta*delta)*sum3 in fp() local
91 return R*T*(phir + phi0); in fp()
/dports/science/getdp/getdp-3.4.0-source/Numeric/
H A DBesselLib.f2204 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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