| /dports/science/tinker/tinker/other/ |
| H A D | buildframe.f | 76 real*8 fuinp(3,maxatm) local
446 call pme_grid_induce (fuind,fuinp)
504 f1 = f1 + (fuind(k,i)+fuinp(k,i))*fphi(j1,i)
506 & + fuinp(k,i)*fdip_phi1(j1,i)
507 f2 = f2 + (fuind(k,i)+fuinp(k,i))*fphi(j2,i)
509 & + fuinp(k,i)*fdip_phi1(j2,i)
510 f3 = f3 + (fuind(k,i)+fuinp(k,i))*fphi(j3,i)
512 & + fuinp(k,i)*fdip_phi1(j3,i)
515 & - fuinp(k,i)*fdip_phi1(j1,i)
517 & - fuinp(k,i)*fdip_phi1(j2,i)
[all …]
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| H A D | pmepol.f | 256 subroutine grid_uind (fuind,fuinp)
270 real*8 fuinp(3,maxatm)
304 term02 = fuinp(2,m)*u1*v0 + fuinp(3,m)*u0*v1
305 term12 = fuinp(1,m)*u0*v0
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| H A D | empole1.taper | 4666 real*8 fuinp(3,maxatm)
4918 call pmesh_dipole_cart_to_frac (uinp,fuinp)
4919 call pmesh_grid_induced (fuind,fuinp,bsoffset,drorder)
5026 f1 = f1 + 0.5d0 * ((fuind(k,i)+fuinp(k,i))
5029 & + fuinp(k,i)*fdip_phi1(j1,i))
5030 f2 = f2 + 0.5d0 * ((fuind(k,i)+fuinp(k,i))
5033 & + fuinp(k,i)*fdip_phi1(j2,i))
5034 f3 = f3 + 0.5d0 * ((fuind(k,i)+fuinp(k,i))
5037 & + fuinp(k,i)*fdip_phi1(j3,i))
5040 & + fuinp(k,i)*fdip_phi1(j1,i))
[all …]
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| H A D | empole1.both | 6208 real*8, allocatable :: fuinp(:,:)
6234 allocate (fuinp(3,npole))
6612 call grid_uind (fuind,fuinp)
6661 f1 = f1 + (fuind(k,i)+fuinp(k,i))*fphi(j1,i)
6663 & + fuinp(k,i)*fphid(j1,i)
6666 & + fuinp(k,i)*fphid(j2,i)
6669 & + fuinp(k,i)*fphid(j3,i)
6672 & - fuinp(k,i)*fphid(j1,i)
6674 & - fuinp(k,i)*fphid(j2,i)
6676 & - fuinp(k,i)*fphid(j3,i)
[all …]
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| H A D | induce.no-tarray | 2591 real*8, allocatable :: fuinp(:,:)
2606 allocate (fuinp(3,npole))
2624 fuinp(k,i) = a(k,1)*uinp(1,i) + a(k,2)*uinp(2,i)
2631 call grid_uind (fuind,fuinp)
2681 deallocate (fuinp)
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| /dports/science/tinker/tinker/source/ |
| H A D | pmestuf.f | 861 subroutine grid_uind (fuind,fuinp)
881 real*8 fuinp(3,*)
953 term02 = fuinp(2,isite)*u1*v0
954 & + fuinp(3,isite)*u0*v1
955 term12 = fuinp(1,isite)*u0*v0
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| H A D | epolar.f | 1881 real*8, allocatable :: fuinp(:,:) local
2013 allocate (fuinp(3,npole))
2026 fuinp(j,i) = a(j,1)*uinp(1,i) + a(j,2)*uinp(2,i)
2034 call grid_uind (fuind,fuinp)
2056 deallocate (fuinp)
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| H A D | epolar1.f | 8611 real*8, allocatable :: fuinp(:,:) local
8799 allocate (fuinp(3,npole))
8823 call grid_uind (fuind,fuinp)
8863 f1 = f1 + (fuind(k,i)+fuinp(k,i))*fphi(j1,i)
9013 fuinp(j,i) = a(j,1)*uoptp(m,1,i)
9025 & + fuinp(j,i)*fphid(j1,i)
9027 & + fuinp(j,i)*fphid(j2,i)
9029 & + fuinp(j,i)*fphid(j3,i)
9089 call grid_uind (fuind,fuinp)
9165 call grid_uind (fuind,fuinp)
[all …]
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| H A D | induce.f | 3832 real*8, allocatable :: fuinp(:,:) local
3847 allocate (fuinp(3,npole))
3865 fuinp(j,ii) = a(j,1)*uinp(1,ii) + a(j,2)*uinp(2,ii)
3872 call grid_uind (fuind,fuinp)
3933 deallocate (fuinp)
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