| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ion/ |
| H A D | fcoord.f | 17 subroutine fcoord_to_real(nion,ion) argument
19 integer nion local
72 subroutine fcoord_to_frac(nion,ion) argument
74 integer nion local
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| H A D | ion_scaling_atoms.F | 97 subroutine ion_scaling_atoms(rti,nion,vion) argument
100 integer nion local
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| H A D | ion.F | 2051 integer nion local
2091 integer nion,katm(*) local
2191 integer nion local
2330 integer nion local
2550 integer nion local
2709 integer nion local
2822 integer nion local
2956 integer nion local
2973 integer nion local
3559 subroutine ion_ecce_tmp(nion,tags) argument
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ion/ |
| H A D | fcoord.f | 17 subroutine fcoord_to_real(nion,ion) argument
19 integer nion local
72 subroutine fcoord_to_frac(nion,ion) argument
74 integer nion local
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| H A D | ion_scaling_atoms.F | 97 subroutine ion_scaling_atoms(rti,nion,vion) argument
100 integer nion local
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| H A D | ion.F | 2015 integer nion local
2055 integer nion,katm(*) local
2155 integer nion local
2294 integer nion local
2514 integer nion local
2673 integer nion local
2786 integer nion local
2920 integer nion local
2937 integer nion local
3485 subroutine ion_ecce_tmp(nion,tags) argument
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
| H A D | MOTION_nframes.F | 16 subroutine MOTION_nframes(filename,nframes,nion,omega,unita) argument
19 integer nframes,nion local
52 subroutine xyz_nframes(filename,nframes,nion) argument
55 integer nframes,nion local
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| H A D | nwpw_born.F | 439 integer nion local
554 subroutine nwpw_born_fion0(nion,rion,bradii,q,dielec,fion) argument
556 integer nion local
616 subroutine nwpw_born_dVdq(nion,q,u) argument
618 integer nion local
642 subroutine nwpw_born_dVdq0(nion,rion,bradii,q,dielec,u) argument
644 integer nion local
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| H A D | nwpw_cdft.F | 356 subroutine nwpw_cdft_dVdq(nion,q,ucdft,u) argument
358 integer nion local
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| H A D | cellgeometry.F | 72 integer i,nion,r1(2),geom local
105 subroutine adjust_ions(nion,rion,unita,unita2) argument
107 integer nion local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
| H A D | MOTION_nframes.F | 16 subroutine MOTION_nframes(filename,nframes,nion,omega,unita) argument
19 integer nframes,nion local
52 subroutine xyz_nframes(filename,nframes,nion) argument
55 integer nframes,nion local
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| H A D | cellgeometry.F | 72 integer i,nion,r1(2),geom local
105 subroutine adjust_ions(nion,rion,unita,unita2) argument
107 integer nion local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
| H A D | runsocket.F | 6 subroutine runsocket_ipi(nion,energy,rion,fion) argument
8 integer nion local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cell_optimize/ |
| H A D | force_fd.F | 445 subroutine write_force(nion,fion,name) argument
447 integer nion local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cell_optimize/ |
| H A D | force_fd.F | 445 subroutine write_force(nion,fion,name) argument
447 integer nion local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_mult/ |
| H A D | paw_mult_energy.F | 54 integer nion local
106 integer indx,lmax,nion local
161 integer nion,indx,lmax,lmax2 local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_mult/ |
| H A D | paw_mult_energy.F | 54 integer nion local
106 integer indx,lmax,nion local
161 integer nion,indx,lmax,lmax2 local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/FMM/ |
| H A D | fmm.F | 181 subroutine FMM_Setup_Tree(nion,rion,levels,a_out,ion_boxindx) argument
183 integer nion local
220 subroutine FMM_Setup_Mlm(nion,katm,rion,qatm, argument
300 subroutine FMM_Generate_Box(a_in,b_in,aqm,nion,lr, argument
329 subroutine FMM_rion_Llm(lmax,nion,nion_qm,katm,rion,qatm, argument
388 subroutine FMM_rion_Llm_mm(lmax,nion,nion_qm,katm,rion,qatm, argument
446 subroutine FMM_fion_Mlm(lmax,nion,nion_qm,katm,rion,qatm, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/FMM/ |
| H A D | fmm.F | 181 subroutine FMM_Setup_Tree(nion,rion,levels,a_out,ion_boxindx) argument
183 integer nion local
220 subroutine FMM_Setup_Mlm(nion,katm,rion,qatm, argument
300 subroutine FMM_Generate_Box(a_in,b_in,aqm,nion,lr, argument
329 subroutine FMM_rion_Llm(lmax,nion,nion_qm,katm,rion,qatm, argument
388 subroutine FMM_rion_Llm_mm(lmax,nion,nion_qm,katm,rion,qatm, argument
446 subroutine FMM_fion_Mlm(lmax,nion,nion_qm,katm,rion,qatm, argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/analysis/APC/ |
| H A D | band_atom_Efield.F | 177 subroutine band_print_atom_Efield(unit,nion,E1,Ea,Ee) argument
180 integer nion local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/analysis/APC/ |
| H A D | band_Efield.F | 177 subroutine band_print_Efield(unit,nion,E1,Ea,Ee) argument
180 integer nion local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/APC/ |
| H A D | pspw_Efield.F | 199 subroutine pspw_print_Efield(unit,nion,E1,Ea,Ee) argument
202 integer nion local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/vib/ |
| H A D | vib_phonon.F | 7 subroutine vib_phonon(rtdb,nion,rion,nion3,hess,mass) argument
9 integer rtdb,nion local
475 subroutine vib_vdos_thermo(rtdb,nion,npoints,efn) argument
477 integer rtdb,nion,npoints local
784 subroutine vib_adjustfordynamic(unita,nion,rion, argument
1058 subroutine vib_gendynamicmatrix(unita,q,nion,rion, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/vib/ |
| H A D | vib_phonon.F | 7 subroutine vib_phonon(rtdb,nion,rion,nion3,hess,mass) argument
9 integer rtdb,nion local
475 subroutine vib_vdos_thermo(rtdb,nion,npoints,efn) argument
477 integer rtdb,nion,npoints local
783 subroutine vib_adjustfordynamic(unita,nion,rion, argument
1057 subroutine vib_gendynamicmatrix(unita,q,nion,rion, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/ |
| H A D | pspw_charge.F | 1252 subroutine pspw_charge_rho_Fcharge_qmmm(r1,qcharge,nion, argument
1417 subroutine pspw_charge_Fion_Fcharge_qmmm(r1,qcharge,nion, argument
1473 subroutine pspw_charge_ion_Fcharge_qmmm(r1,qcharge,nion,fcharge) argument
1476 integer nion local
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