forked from lijiext/lammps
import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h
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1224296365
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6226ec8831
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@ -39,8 +39,6 @@ using namespace MathSpecial;
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#define SMALL 0.00001
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enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
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//#define DEBUG
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/* ---------------------------------------------------------------------- */
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@ -116,7 +114,7 @@ void EwaldDisp::init()
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if (!(ptr||cutoff))
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error->all(FLERR,"KSpace style is incompatible with Pair style");
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int ewald_order = ptr ? *((int *) ptr) : 1<<1;
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int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
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int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : Pair::GEOMETRIC;
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memset(function, 0, EWALD_NFUNCS*sizeof(int));
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for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order
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if (ewald_order&(1<<i)) { // from pair_style
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@ -127,8 +125,8 @@ void EwaldDisp::init()
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case 3:
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k = 3; break;
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case 6:
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if (ewald_mix==GEOMETRIC) { k = 1; break; }
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else if (ewald_mix==ARITHMETIC) { k = 2; break; }
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if (ewald_mix==Pair::GEOMETRIC) { k = 1; break; }
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else if (ewald_mix==Pair::ARITHMETIC) { k = 2; break; }
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error->all(FLERR,
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"Unsupported mixing rule in kspace_style ewald/disp");
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default:
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@ -46,7 +46,6 @@ using namespace MathConst;
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#define LARGE 10000.0
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#define EPS_HOC 1.0e-7
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enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};
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enum{REVERSE_RHO, REVERSE_RHO_G, REVERSE_RHO_A, REVERSE_RHO_NONE};
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enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
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FORWARD_IK_G, FORWARD_AD_G, FORWARD_IK_PERATOM_G, FORWARD_AD_PERATOM_G,
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@ -304,7 +303,7 @@ void PPPMDisp::init()
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// check out which types of potentials will have to be calculated
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int ewald_order = ptr ? *((int *) ptr) : 1<<1;
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int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
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int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : Pair::GEOMETRIC;
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memset(function, 0, EWALD_FUNCS*sizeof(int));
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for (int i=0; i<=EWALD_MAXORDER; ++i) // transcribe order
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if (ewald_order&(1<<i)) { // from pair_style
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@ -314,9 +313,9 @@ void PPPMDisp::init()
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case 1:
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k = 0; break;
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case 6:
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if ((ewald_mix==GEOMETRIC || ewald_mix==SIXTHPOWER ||
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if ((ewald_mix==Pair::GEOMETRIC || ewald_mix==Pair::SIXTHPOWER ||
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mixflag == 1) && mixflag!= 2) { k = 1; break; }
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else if (ewald_mix==ARITHMETIC && mixflag!=2) { k = 2; break; }
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else if (ewald_mix==Pair::ARITHMETIC && mixflag!=2) { k = 2; break; }
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else if (mixflag == 2) { k = 3; break; }
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default:
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sprintf(str, "Unsupported order in kspace_style "
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@ -96,6 +96,8 @@ class Pair : protected Pointers {
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// public so external driver can check
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int compute_flag; // 0 if skip compute()
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enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options
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// KOKKOS host/device flag and data masks
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ExecutionSpace execution_space;
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@ -191,8 +193,6 @@ class Pair : protected Pointers {
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protected:
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int instance_me; // which Pair class instantiation I am
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enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options
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int special_lj[4]; // copied from force->special_lj for Kokkos
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int suffix_flag; // suffix compatibility flag
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