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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Drotate.f90130 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 Ddynmat_asr.f90195 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 Dwan2bloch.f90348 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 Dephwann_shuffle.f9025 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 Dalpha2f.f9064 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 Depa.f90156 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
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H A Dpostahc.f9095 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 Dfind_mode_sym.f9091 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 Dffbonded.itp179 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 Dffbonded.itp179 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 Dffbonded.itp179 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 Ddyndiar.f9022 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 Dcg_readin.f9034 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 Dparm94.dat210 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 Dparm96.dat210 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 Dnmtransform.py237 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 Dffbonded.itp230 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 Dffbonded.itp230 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 Dgmx_nmtraj.cpp142 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 Dffbonded.itp234 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 Dphoton_mode.F9092 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 Dffbonded.itp230 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 DPartial_phonon_DOS.f9027 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 Dmodelines2c.awk35 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 Damber.prm290 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 …]

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