/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | rotate.f90 | 130 COMPLEX(KIND = DP) :: dyn1(nmodes, nmodes) 217 CALL ZGEMM('n', 'n', nmodes, nmodes, nmodes, cone, gamma, & 218 nmodes, dyn1 , nmodes, czero , dyn2, nmodes) 219 CALL ZGEMM('n', 'c', nmodes, nmodes, nmodes, cone, dyn2, & 220 nmodes, gamma, nmodes, czero, dyn1, nmodes) 250 CALL ZGEMM('n', 'n', nmodes, nmodes, nmodes, cone, gamma, & 251 nmodes, cz1 , nmodes, czero , cz2, nmodes) 269 … CALL ZGEMM('c', 'n', nmodes, nmodes, nmodes, cone, cz2, nmodes, dyn2, nmodes, czero, dyn1, nmodes) 270 … CALL ZGEMM('n', 'n', nmodes, nmodes, nmodes, cone, dyn1, nmodes, cz2, nmodes, czero, dyn2, nmodes) 416 CALL ZGEMV('t', nmodes, nmodes, cone, cz1, nmodes, & [all …]
|
H A D | dynmat_asr.f90 | 195 COMPLEX(KIND = DP) :: gamma(nmodes, nmodes) 197 COMPLEX(KIND = DP) :: dynq_tmp(nmodes, nmodes) 199 COMPLEX(KIND = DP) :: cz1(nmodes, nmodes) 616 CALL ZGEMM('n', 'n', nmodes, nmodes, nmodes, cone, gamma, & 617 nmodes, dynq(:, :, iq_first), nmodes, czero, dynq_tmp, nmodes) 618 CALL zgemm ('n', 'c', nmodes, nmodes, nmodes, cone, dynq_tmp, & 619 nmodes, gamma, nmodes, czero, dynq(:, :,current_iq), nmodes) 681 CALL ZGEMM('n', 'n', nmodes, nmodes, nmodes, cone, gamma , & 682 nmodes, CONJG(dynq(:, :, iq_first)) , nmodes, czero , dynq_tmp, nmodes) 683 CALL ZGEMM('n', 'c', nmodes, nmodes, nmodes, cone, dynq_tmp, & [all …]
|
H A D | wan2bloch.f90 | 348 COMPLEX(KIND = DP) :: cz(nmodes, nmodes) 350 COMPLEX(KIND = DP) :: chf(nmodes, nmodes) 435 CALL cdiagh2(nmodes, chf, nmodes, w, cz) 553 COMPLEX(KIND = DP) :: cz(nmodes, nmodes) 555 COMPLEX(KIND = DP) :: chf(nmodes, nmodes) 1423 COMPLEX(KIND = DP) :: chf_a(3, nmodes, nmodes) 1425 COMPLEX(KIND = DP) :: chf_a_tmp(nmodes, nmodes) 1577 CALL ZGEMM('n', 'n', nmodes, nmodes, nmodes, cone, chf_a(ipol, :, :), & 1578 nmodes, cuf(:, :), nmodes, czero, chf_a_tmp(:, :), nmodes) 1579 CALL ZGEMM('c', 'n', nmodes, nmodes, nmodes, cone, cuf(:, :), & [all …]
|
H A D | ephwann_shuffle.f90 | 25 USE modes, ONLY : nmodes 409 ALLOCATE(rdw(nmodes, nmodes, nrr_q), STAT = ierr) 482 DO imode = 1, nmodes 577 ALLOCATE(uf(nmodes, nmodes), STAT = ierr) 808 CALL mem_size(nmodes, nkf) 1029 ALLOCATE(ufall(nmodes, nmodes, nqtotf), STAT = ierr) 1145 ALLOCATE(vmefp(3, nmodes, nmodes), STAT = ierr) 1185 DO nu = 1, nmodes 1196 DO mu = 1, nmodes 1411 ufall(1:nmodes, 1:nmodes, iq) = uf(1:nmodes, 1:nmodes) [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | alpha2f.f90 | 64 REAL(DP) :: norm, rdummy(nmodes), pol_sym(nmodes,nqs) 111 DO imode = 1, nmodes 133 pol_sym(1:nmodes,1:nqs) = ( pol( iat ,1:nmodes,1:nqs) & 135 pol( iat ,1:nmodes,1:nqs) = pol_sym(1:nmodes,1:nqs) 136 pol(irt(isym,iat),1:nmodes,1:nqs) = pol_sym(1:nmodes,1:nqs) 166 ALLOCATE(omg(nmodes,nqs), lam(nmodes,nqs)) 188 DO im = 1, nmodes 253 proj(1:nat, 1:nmodes, 1:nqs) = pol(1:nat, 1:nmodes, 1:nqs) 254 proj(1+nat, 1:nmodes, 1:nqs) = lam( 1:nmodes, 1:nqs) & 256 et( 1:nmodes, 1:nqs) = omg( 1:nmodes, 1:nqs) [all …]
|
H A D | epa.f90 | 156 write(s4, '(i8)') nmodes 190 allocate(wavg(nmodes)) 210 allocate(w2(nmodes)) 211 allocate(dyn(nmodes, nmodes)) 214 allocate(u(nmodes, nmodes)) 215 allocate(el_ph_sum(nmodes, nmodes)) 266 read(uni) ((u(ii, jj), ii = 1, nmodes), jj = 1, nmodes) 289 read(uni) ((dyn(ii, jj), ii = 1, nmodes), jj = 1, nmodes) 436 do nu = 1, nmodes 474 do nu = 1, nmodes [all …]
|
H A D | postahc.f90 | 95 INTEGER :: nmodes variable 230 nmodes = 3 * nat 237 ALLOCATE(u(nmodes, nmodes, nq)) 273 DO imode = 1, nmodes 329 DO imode = 1, nmodes 529 ALLOCATE(coeff_dw(nmodes, 3, nmodes)) 537 DO kmode = 1, nmodes 552 DO kmode = 1, nmodes 610 ALLOCATE(ahc_upfan(ahc_nbnd, ahc_nbnd, nmodes, nmodes, nk)) 921 COMPLEX(DP), INTENT(INOUT) :: u(nmodes, nmodes, nq) [all …]
|
H A D | find_mode_sym.f90 | 91 nmodes=3*nat 93 ALLOCATE(istart(nmodes+1)) 94 ALLOCATE(dim_rap(nmodes)) 95 ALLOCATE(z(nmodes,nmodes)) 96 ALLOCATE(w1(nmodes)) 97 ALLOCATE(rmode(nmodes,nmodes)) 98 ALLOCATE(trace(48,nmodes)) 105 DO nu_i = 1, nmodes 106 DO mu = 1, nmodes 147 DO imode=istart(1)+1,nmodes [all …]
|
/dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/ |
H A D | ffbonded.itp | 179 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 181 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 182 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 183 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 184 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 191 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 192 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 195 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 252 C N* H 1 119.200 251.040 ; changed based on NMA nmodes 269 C NA H 1 116.800 251.040 ; changed based on NMA nmodes [all …]
|
/dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/ |
H A D | ffbonded.itp | 179 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 181 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 182 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 183 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 184 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 191 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 192 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 195 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 252 C N* H 1 119.200 251.040 ; changed based on NMA nmodes 269 C NA H 1 116.800 251.040 ; changed based on NMA nmodes [all …]
|
/dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/ |
H A D | ffbonded.itp | 179 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 181 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 182 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 183 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 184 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 191 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 192 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 195 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 252 C N* H 1 119.200 251.040 ; changed based on NMA nmodes 269 C NA H 1 116.800 251.040 ; changed based on NMA nmodes [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | dyndiar.f90 | 22 INTEGER :: nmodes, nat3, nat,ityp(nat), iudyn local 23 real(DP):: dyn(nat3,nmodes), u(nat3,nmodes), amass(*) 24 real(DP):: dynout(nat3,nmodes), w2(nat3) 33 CALL dcopy(nat3*nmodes,dyn,1,dynout,1) 38 DO nu_i=1,nmodes 66 DO nu_i = 1,nmodes 67 DO nu_j = 1,nmodes 81 CALL diaghg (nat3, nmodes, dynout, m, nat3, w2, z, me_bgrp, root_bgrp, intra_bgrp_comm) 89 DO nu_i = 1,nmodes 95 DO i = 1,nmodes
|
H A D | cg_readin.f90 | 34 NAMELIST /inputph/ prefix, fildyn, trans, epsil, raman, nmodes, & local 50 nmodes = 0 73 CALL mp_bcast(nmodes,ionode_id,world_comm) 116 IF (nmodes>3*nat .or. nmodes<0) & 118 IF (epsil .and. nmodes/=0) CALL errore('cg_readin','not allowed',1) 163 IF (nmodes==0) THEN 171 nmodes = 3*nat 173 DO nu = 1,nmodes 200 DO nu = 1,nmodes 206 DO nu = 1,nmodes
|
/dports/science/py-pymol/pymol-open-source-2.4.0/data/chempy/tinker/ |
H A D | parm94.dat | 210 CM-CT-HC 50.0 109.50 changed based on NMA nmodes 212 CT-CT-HC 50.0 109.50 changed based on NMA nmodes 213 CT-CT-H1 50.0 109.50 changed based on NMA nmodes 214 CT-CT-H2 50.0 109.50 changed based on NMA nmodes 215 CT-CT-HP 50.0 109.50 changed based on NMA nmodes 222 H2-CT-N* 50.0 109.50 changed based on NMA nmodes 223 H1-CT-N* 50.0 109.50 changed based on NMA nmodes 226 H2-CT-OS 50.0 109.50 changed based on NMA nmodes 283 C -N*-H 30.0 119.20 changed based on NMA nmodes 300 C -NA-H 30.0 116.80 changed based on NMA nmodes [all …]
|
H A D | parm96.dat | 210 CM-CT-HC 50.0 109.50 changed based on NMA nmodes 212 CT-CT-HC 50.0 109.50 changed based on NMA nmodes 213 CT-CT-H1 50.0 109.50 changed based on NMA nmodes 214 CT-CT-H2 50.0 109.50 changed based on NMA nmodes 215 CT-CT-HP 50.0 109.50 changed based on NMA nmodes 222 H2-CT-N* 50.0 109.50 changed based on NMA nmodes 223 H1-CT-N* 50.0 109.50 changed based on NMA nmodes 226 H2-CT-OS 50.0 109.50 changed based on NMA nmodes 283 C -N*-H 30.0 119.20 changed based on NMA nmodes 300 C -NA-H 30.0 116.80 changed based on NMA nmodes [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/utils/ |
H A D | nmtransform.py | 237 nmodes = self.nbeads/2 245 …(qnm[1:nmodes,:], qnm[self.nbeads:nmodes:-1,:]) = (self.qnmdummy[1:-1,:].real, self.qnmdummy[1:-1,… 246 qnm[nmodes,:] = self.qnmdummy[nmodes,:].real 249 …(qnm[1:nmodes+1,:], qnm[self.nbeads:nmodes:-1,:]) = (self.qnmdummy[1:,:].real, self.qnmdummy[1:,:]… 268 nmodes = self.nbeads/2 269 odd = self.nbeads - 2*nmodes # 0 if even, 1 if odd 271 qnm_complex = np.zeros((nmodes+1, len(qnm[0,:])), complex) 274 …nm_complex[1:-1,:].real, qnm_complex[1:-1,:].imag) = (qnm[1:nmodes,:], qnm[self.nbeads:nmodes:-1,:… 276 qnm_complex[nmodes,:] = qnm[nmodes,:] 278 …(qnm_complex[1:,:].real, qnm_complex[1:,:].imag) = (qnm[1:nmodes+1,:], qnm[self.nbeads:nmodes:-1,:…
|
/dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/ |
H A D | ffbonded.itp | 230 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 232 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 233 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 234 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 235 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 242 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 243 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 244 H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes 245 H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 246 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes [all …]
|
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/ |
H A D | ffbonded.itp | 230 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 232 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 233 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 234 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 235 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 242 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 243 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 244 H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes 245 H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 246 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes [all …]
|
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
H A D | gmx_nmtraj.cpp | 142 int nmodes = gmx::ssize(imodes); in gmx_nmtraj() local 145 phases.reserve(nmodes); in gmx_nmtraj() 152 if (nphases > nmodes) in gmx_nmtraj() 157 if (nmodes > nphases) in gmx_nmtraj() 160 phases.resize(nmodes, 0); in gmx_nmtraj() 177 snew(out_eigidx, nmodes); in gmx_nmtraj() 178 for (i = 0; i < nmodes; i++) in gmx_nmtraj() 185 for (j = 0; j < nmodes; j++) in gmx_nmtraj() 193 for (i = 0; i < nmodes; i++) in gmx_nmtraj() 220 snew(amplitude, nmodes); in gmx_nmtraj() [all …]
|
/dports/science/gromacs/gromacs-2021.4/share/top/amber03.ff/ |
H A D | ffbonded.itp | 234 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 236 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 237 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 238 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 239 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 246 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 247 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 248 H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes 250 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 400 X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes [all …]
|
/dports/science/octopus/octopus-10.5/src/poisson/ |
H A D | photon_mode.F90 | 92 this%nmodes = 0 95 this%nmodes = parse_block_n(blk) 96 SAFE_ALLOCATE(this%omega(1:this%nmodes)) 97 SAFE_ALLOCATE(this%lambda(1:this%nmodes)) 98 SAFE_ALLOCATE(this%pol(1:this%nmodes, this%dim)) 99 SAFE_ALLOCATE(this%pol_dipole(1:mesh%np, 1:this%nmodes)) 101 do ii = 1, this%nmodes 132 SAFE_ALLOCATE(this%number(1:this%nmodes)) 135 SAFE_ALLOCATE(this%correlator(1:mesh%np, 1:this%nmodes)) 171 do im = 1, this%nmodes [all …]
|
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/ |
H A D | ffbonded.itp | 230 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 232 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 233 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 234 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 235 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 242 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 243 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 244 H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes 245 H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 246 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/QHA/SRC/ |
H A D | Partial_phonon_DOS.f90 | 27 read(5,*) kpnts, nmodes 28 natoms=nmodes/3 30 lrecl=14*natoms*3*nmodes 42 do modes=1,nmodes 64 do modes=1,nmodes 76 write(18,rec=kpt) ((Bnk(i,j),j=1,ij),i=1,nmodes)
|
/dports/misc/rump/buildrump.sh-b914579/src/sys/dev/videomode/ |
H A D | modelines2c.awk | 35 nmodes = 0; 127 dmodes[nmodes]=sprintf("M(\"%s\",%d,%d,%d,%d,%d,%d,%d,%d,%d,%s),", 134 nmodes = nmodes + 1 142 for ( i = 0; i < nmodes; i++ ) 148 printf("const int videomode_count = %d;\n", nmodes);
|
/dports/science/gabedit/GabeditSrc251_300720/utils/MolecularMechanics/ |
H A D | amber.prm | 290 H1-CT-N* 50.0 109.50 changed based on NMA nmodes 302 H2-CT-N* 50.0 109.50 changed based on NMA nmodes 303 H2-CT-OS 50.0 109.50 changed based on NMA nmodes 307 HC-CT-CM 50.0 109.50 changed based on NMA nmodes 323 CT-CT-HC 50.0 109.50 changed based on NMA nmodes 324 CT-CT-H1 50.0 109.50 changed based on NMA nmodes 325 CT-CT-H2 50.0 109.50 changed based on NMA nmodes 326 CT-CT-HP 50.0 109.50 changed based on NMA nmodes 391 C -N*-H 50.0 119.20 changed based on NMA nmodes 411 C -NA-H 50.0 116.80 changed based on NMA nmodes [all …]
|