| /dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
| H A D | gtable.f90 | 268 if( i==mill_g(1,igg) .and. j==mill_g(2,igg) .and. k==mill_g(3,igg)) then
273 igg_found(nfound_proc(whose_is_g(igg)+1,1),1,whose_is_g(igg)+1)=igg
281 igg_found(nfound_proc(whose_is_g(igg)+1,1),1,whose_is_g(igg)+1)=-igg
297 if( i==mill_g(1,igg) .and. j==mill_g(2,igg) .and. k==mill_g(3,igg)) then
302 igg_found(nfound_proc(whose_is_g(igg)+1,2),2,whose_is_g(igg)+1)=igg
310 igg_found(nfound_proc(whose_is_g(igg)+1,2),2,whose_is_g(igg)+1)=-igg
488 if( i==mill_g(1,igg) .and. j==mill_g(2,igg) .and. k==mill_g(3,igg)) then
493 igg_found(nfound_proc(whose_is_g(igg)+1,1),1,whose_is_g(igg)+1)=igg
501 igg_found(nfound_proc(whose_is_g(igg)+1,1),1,whose_is_g(igg)+1)=-igg
517 if( i==mill_g(1,igg) .and. j==mill_g(2,igg) .and. k==mill_g(3,igg)) then
[all …]
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| /dports/science/code_saturne/code_saturne-7.1.0/src/cogz/ |
| H A D | colecd.f90 | 433 stoeg(igg,ir) = stoeg(igg,ir) + compog(ige,igg)*nreact(igg)
530 wmolg(igg) = wmolg(igg)+compog(ige,igg)*wmole(ige)
545 ckabsg(igg) = ckabsg(igg)/wmolg(igg)
561 ehgazg(igg,it) = ehgazg(igg,it)/wmolg(igg)
562 cpgazg(igg,it) = cpgazg(igg,it)/wmolg(igg)
577 wmolg(igg) = wmolg(igg) / nmolg
590 + stoeg(igg,1)*wmolg(igg)*ehgazg(igg,it)
642 coefeg(ige,igg) = compog(ige,igg)*wmole(ige)/wmolg(igg)
668 pcigas = pcigas + stoeg(igg,ir)*wmolg(igg)*efgaz(igg)
757 coefeg(ige,igg) = compog(ige,igg)*wmole(ige)/wmolg(igg)
[all …]
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| H A D | ebuphy.f90 | 129 coefg(igg) = zero
236 do igg = 1, ngazg
237 nbmol = nbmol + coefg(igg)/wmolg(igg)
255 do igg = 1, ngazg
256 nbmol = nbmol + coefg(igg)/wmolg(igg)
373 do igg = 1, ngazg
374 nbmol = nbmol + coefg(igg)/wmolg(igg)
390 call field_get_val_s(iym(igg),cpro_ymgg)
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| H A D | lwcphy.f90 | 113 coefg(igg) = zero
198 do igg = 1, ngazg
199 nbmol = nbmol + coefg(igg)/wmolg(igg)
211 call field_get_val_s(ibym(igg), bsval)
212 call field_get_val_s(iym(igg), cpro_ymgg)
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| H A D | d3pphy.f90 | 124 do igg = 1, ngazgm
125 coefg(igg) = zero
260 call field_get_val_s(ibym(igg), bsval)
261 call field_get_val_s(iym(igg),cpro_ymgg)
|
| H A D | cothht.f90 | 273 do igg = 1, ngazgm
274 coefg(igg) = zero
369 do igg = 1, ngazgm
370 coefg(igg) = zero
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_kinetic/ |
| H A D | paw_matrix_kin.F | 136 integer i,j,ig,igg,np local
158 igg=ig+istart-1
160 > 0.5d0*(phi_ae_prime(igg,i)*phi_ae_prime(igg,j)-
161 > phi_ps_prime(igg,i)*phi_ps_prime(igg,j))+
162 > 0.5d0*l*(l+1)*(phi_ae(igg,i)*phi_ae(igg,j) -
163 > phi_ps(igg,i)*phi_ps(igg,j))/r(igg)**2
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_kinetic/ |
| H A D | paw_matrix_kin.F | 136 integer i,j,ig,igg,np
158 igg=ig+istart-1
160 > 0.5d0*(phi_ae_prime(igg,i)*phi_ae_prime(igg,j)-
161 > phi_ps_prime(igg,i)*phi_ps_prime(igg,j))+
162 > 0.5d0*l*(l+1)*(phi_ae(igg,i)*phi_ae(igg,j) -
163 > phi_ps(igg,i)*phi_ps(igg,j))/r(igg)**2
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/gw/Transfer/ |
| H A D | tprojwf.f90 | 61 igg=-isymg(:,ikpt,isym)
64 igg(ii) = igg(ii)+symrel(jj,ii,mod(isym-1,nsym)+1)*kg(jj,indxkpw(ikpt)+ipw)
67 phase=exp(twopii*dot_product(kk+igg,xred(:,iat)))
71 kkgg(jj)=kkgg(jj)+blat(ii,jj)*(kk(ii)+dble(igg(ii)))
112 igg=-isymg(:,ikpt,isym)
115 … igg(ii) = igg(ii)+syminv(ii,jj,mod(isym-1,nsym)+1)*(-kg(jj,indxkpw(ikpt)+ipw)-nint(2.d0*kk(jj)))
118 ipw2=igndx(ikpt,igg(1),igg(2),igg(3))
120 phase=exp(twopii*dot_product(kk+igg,xred(:,iat)))
124 kkgg(jj)=kkgg(jj)+blat(ii,jj)*(kk(ii)+dble(igg(ii)))
|
| H A D | rspfn.f90 | 1810 kr = kv-igg
3060 igg=(/is,is,is/)
3065 igg=(/-is,is,is/)
3070 igg=(/is,-is,is/)
3075 igg=(/-is,-is,is/)
3080 igg=(/is,is,-is/)
3085 igg=(/-is,is,-is/)
3090 igg=(/is,-is,-is/)
3101 igg=(/ix,is,is/)
3121 igg=(/is,ix,is/)
[all …]
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| H A D | mksecspec.f90 | 107 igg(ii)=nint(xckq(ii)-xck(ii)+qq(ii))-igglf1(ii)
112 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
132 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf2,igg, &
339 igg(ii)=nint(xckq(ii)-xck(ii)+qq(ii))-igglf1(ii)
359 call mkmatelJ1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
375 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
397 call mkmatelJ1(iocc,iunocc,ikpt,ikptq,igglf2,igg, &
412 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf2,igg, &
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| H A D | testME.f90 | 228 igg(ii)=nint(xckq(ii)-xck(ii)+qq(ii))-igglf1(ii)
233 write(22,'(4(3i3,3x))') ikk,jkk,iks,igg
234 write(22,'(5(3i3,3x))') ikk,iks,jka,jkk,igg
326 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
446 igg(ii)=nint(xckq(ii)-xck(ii)+qq(ii))-igglf1(ii)
487 call mkmatelJ1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/gw/Transfer/ |
| H A D | tprojwf.f90 | 61 igg=-isymg(:,ikpt,isym)
64 igg(ii) = igg(ii)+symrel(jj,ii,mod(isym-1,nsym)+1)*kg(jj,indxkpw(ikpt)+ipw)
67 phase=exp(twopii*dot_product(kk+igg,xred(:,iat)))
71 kkgg(jj)=kkgg(jj)+blat(ii,jj)*(kk(ii)+dble(igg(ii)))
112 igg=-isymg(:,ikpt,isym)
115 … igg(ii) = igg(ii)+syminv(ii,jj,mod(isym-1,nsym)+1)*(-kg(jj,indxkpw(ikpt)+ipw)-nint(2.d0*kk(jj)))
118 ipw2=igndx(ikpt,igg(1),igg(2),igg(3))
120 phase=exp(twopii*dot_product(kk+igg,xred(:,iat)))
124 kkgg(jj)=kkgg(jj)+blat(ii,jj)*(kk(ii)+dble(igg(ii)))
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| H A D | rspfn.f90 | 1810 kr = kv-igg
3060 igg=(/is,is,is/)
3065 igg=(/-is,is,is/)
3070 igg=(/is,-is,is/)
3075 igg=(/-is,-is,is/)
3080 igg=(/is,is,-is/)
3085 igg=(/-is,is,-is/)
3090 igg=(/is,-is,-is/)
3101 igg=(/ix,is,is/)
3121 igg=(/is,ix,is/)
[all …]
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| H A D | mksecspec.f90 | 107 igg(ii)=nint(xckq(ii)-xck(ii)+qq(ii))-igglf1(ii)
112 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
132 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf2,igg, &
339 igg(ii)=nint(xckq(ii)-xck(ii)+qq(ii))-igglf1(ii)
359 call mkmatelJ1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
375 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf1,igg, &
397 call mkmatelJ1(iocc,iunocc,ikpt,ikptq,igglf2,igg, &
412 call mkmatelX1(iocc,iunocc,ikpt,ikptq,igglf2,igg, &
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_matrix/ |
| H A D | paw_comp_charge_matrix.F | 145 integer i,j,ig,igg,np
165 igg=ig+istart-1
166 dbl_mb(i_f+ig-1) = phi_ae(igg,i)*phi_ae(igg,j)
167 > - phi_ps(igg,i)*phi_ps(igg,j)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_matrix/ |
| H A D | paw_comp_charge_matrix.F | 145 integer i,j,ig,igg,np
165 igg=ig+istart-1
166 dbl_mb(i_f+ig-1) = phi_ae(igg,i)*phi_ae(igg,j)
167 > - phi_ps(igg,i)*phi_ps(igg,j)
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| /dports/science/tinker/tinker/source/ |
| H A D | groups.f | 29 integer igd,ige,igg local
117 igg = grplist(ig)
118 gmin = min(iga,igb,igc,igd,ige,igg)
119 gmax = max(iga,igb,igc,igd,ige,igg)
125 & (igg.eq.gmin .or. igg.eq.gmax)) weigh = wgrp(gmin,gmax)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_vloc/ |
| H A D | paw_matrix_vloc.F | 128 integer i,j,ig,igg,np
151 igg=ig+istart-1
152 dbl_mb(i_f+ig-1) = phi_ps(igg,i)
153 > *phi_ps(igg,j)
154 > *v_ps(igg)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_vloc/ |
| H A D | paw_matrix_vloc.F | 128 integer i,j,ig,igg,np
151 igg=ig+istart-1
152 dbl_mb(i_f+ig-1) = phi_ps(igg,i)
153 > *phi_ps(igg,j)
154 > *v_ps(igg)
|
| /dports/science/dynare/dynare-4.6.4/matlab/optimization/ |
| H A D | newrat.m | 39 % - igg inverted outer product hessian
88 …[dum, gg, htol0, igg, hhg, h1, hess_info]=mr_hessian(x,func0,penalty,flagit,htol,hess_info,varargi…
91 igg = 1e-4*eye(nx); variable
99 igg=inv(hh);
111 igg=inv(hh);
114 H = igg;
126 save('m1.mat','x','hh','g','hhg','igg','fval0')
268 igg=inv(hh);
271 H = igg;
290 save('m1.mat','x','hh','g','hhg','igg','fval0','nig','H')
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_core/ |
| H A D | paw_energy_core_atom.F | 79 integer k,igg,np,istart local
112 igg=k+istart-1
115 > dbl_mb(i_core_ae+igg-1)/
116 > dbl_mb(i_r+igg-1)
157 integer k,igg,np local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_core/ |
| H A D | paw_energy_core_atom.F | 79 integer k,igg,np,istart local
112 igg=k+istart-1
115 > dbl_mb(i_core_ae+igg-1)/
116 > dbl_mb(i_r+igg-1)
157 integer k,igg,np local
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_ion_potential/ |
| H A D | paw_matrix_ion.F | 125 integer i,j,ig,igg,np local
145 igg=ig+istart-1
146 dbl_mb(i_f+ig-1) = phi_ae(igg,i)*phi_ae(igg,j)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_ion_potential/ |
| H A D | paw_matrix_ion.F | 125 integer i,j,ig,igg,np
145 igg=ig+istart-1
146 dbl_mb(i_f+ig-1) = phi_ae(igg,i)*phi_ae(igg,j)
|