ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

whitespace cleanup: replace tabs and remove trailing whitespace

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-07-27 17:14:53 -04:00
parent 41535d8de3
commit 634f274a04
27 changed files with 1150 additions and 1150 deletions
Download Patch File Download Diff File Expand all files Collapse all files

78
lib/awpmd/systems/interact/TCP/wpmd.h
View File

@ -2,12 +2,12 @@
*
* Copyright (c), Ilya Valuev 2005 All Rights Reserved.
*
* Author : Ilya Valuev, MIPT, Moscow, Russia
* Author : Ilya Valuev, MIPT, Moscow, Russia
*
* Project : GridMD, ivutils
* Project : GridMD, ivutils
*
*****************************************************************************/
/*s****************************************************************************
* $Log: wpmd.h,v $
* Revision 1.4 2011/06/11 16:53:55 valuev
@ -134,8 +134,8 @@
*******************************************************************************/
# ifndef WPMD_H
# define WPMD_H
/** @file wpmd.h
/** @file wpmd.h
@brief Classes for Wave Packet Molecular Dynamics of two component plasma. */
# ifndef _USE_MATH_DEFINES
@ -143,7 +143,7 @@
# endif
# include <complex>
# include <vector>
# include <cmath>
# include <cmath>
# include "logexc.h"
# include "cvector_3.h"
# include "pairhash.h"
@ -168,7 +168,7 @@ const double h_plank2 = h_plank * 2.;
inline cdouble cerf_div(const cdouble &z, const cdouble &c=i_unit){
if((fabs(real(z))+fabs(imag(z)))<1e-8)
return c*two_over_sqr_pi;
else
else
return cerf(z*c)/z;
}
@ -176,7 +176,7 @@ inline cdouble cerf_div(const cdouble &z, const cdouble &c=i_unit){
inline double erf_div(const double &z, double c=1){
if(fabs(z)<1e-8)
return c*two_over_sqr_pi;
else
else
return erf(z*c)/z;
}
@ -247,7 +247,7 @@ public:
OverlapDeriv():I0(0),I1(0),IDD(10){}
void set1(const WavePacket& w1_) {
w1=w1_;
d1.set(w1);
@ -330,7 +330,7 @@ public:
enum {NORM_UNDEFINED, NORM_CALCULATED, NORM_FACTORIZED, NORM_INVERTED};
int norm_matrix_state[2];
// Arrays for temporal data
chmatrix IDD; // Second derivatives of the overlap integral (used in Norm matrix)
vector<cdouble> ID, IDYs; // First derivatives of the overlap integral (used in Norm matrix)
@ -346,7 +346,7 @@ public:
/// HARTREE Hartree product (no antisymmetrization) \n
/// DPRODUCT product of det0*det1 of antisymmetrized functions for spins 0, 1 \n
/// UHF unrestricted Hartree-Fock
enum APPROX {HARTREE, DPRODUCT, UHF } approx;
enum APPROX {HARTREE, DPRODUCT, UHF } approx;
///\em Sets overlap matrix element to zero if the overlap norm is less than this value
double ovl_tolerance;
@ -375,14 +375,14 @@ public:
///\en 0 -- indicates that the inter-partition force should be full, and energy half,\n
/// 1 -- inter-partition force and energy counts one half (LAMMPS compatibility)
int newton_pair;
int newton_pair;
//int myid; ///<\en id for partitions
///\en Partition arrays storing the tags of particles. The initial tags should be >0.
/// If the tag stored is <0, then the particle is ghost with -tag.
/// partition1[2] is for ions, 0, 1 for each electron spin
vector<int> partition1[3];
vector<int> partition1[3];
//vector<int> partition2[3]; ///<\en 2 for ions
@ -391,7 +391,7 @@ public:
}
///\en 1 -- all my, -1 all other, 2 -- my mixed term, -2 -- other mixed term
///\en 1 -- all my, -1 all other, 2 -- my mixed term, -2 -- other mixed term
int check_ee(int s1,int icj1,int ick2){
//printf(" (%d %d) ",partition1[s1][icj1],partition1[s1][ick2]);
int c1=(int)(partition1[s1][icj1]>0);
@ -402,8 +402,8 @@ public:
int tag2=abs(partition1[s1][ick2]);
int num=tag_index(tag1-1,tag2-1);
if(num<0){ // compare wave packets
int cmp= s1<2 ?
wp[s1][icj1].compare(wp[s1][ick2],1e-15) :
int cmp= s1<2 ?
wp[s1][icj1].compare(wp[s1][ick2],1e-15) :
compare_vec(xi[icj1],xi[ick2],1e-15);
if((cmp>0 && c1) || (cmp<0 && c2))
res= 2; // my mixed term
@ -421,12 +421,12 @@ public:
}
///\en Returns electron-electron inter-partition multipliers for energy (first) and force (second)
/// for a 4- and 2- electron additive terms (all inter-partition interactions are
/// for a 4- and 2- electron additive terms (all inter-partition interactions are
/// calculated only once based on particle tags)
/// If force multiplier is zero, then the term may be omitted (energy will also be zero).
/// NOW ASSIGNS BASED ON THE FIRST PAIR ONLY
pair<double, double> check_part1(int s1,int icj1,int ick2){
int res=check_ee(s1,icj1,ick2);
int res=check_ee(s1,icj1,ick2);
if(res==1){ // my term
//printf(" *\n");
return make_pair(1.,1.); // all at my partition
@ -439,7 +439,7 @@ public:
//printf(" *\n");
return make_pair(1.,1.); // my inter-partition
}
else if(res==-2){
else if(res==-2){
//printf(" \n");
return make_pair(0., newton_pair ? 0.0 : 1. ); // other inter-partition: must add force if newton comm is off
}
@ -447,18 +447,18 @@ public:
}
///\en Returns elctron-ion inter-partition multipliers for energy (first) and force (second)
/// for ion-electron additive terms (all inter-partition interactions are
/// for ion-electron additive terms (all inter-partition interactions are
/// calculated only once based on particle tags)
/// If force multiplier is zero, then the term may be omitted (energy will also be zero).
/// BASED ON ION ATTACHMENT
pair<double,double> check_part1ei(int s1,int icj1,int ick2, int ion){
//printf("%d ",partition1[2][ion]);
int ci=(int)(partition1[2][ion]>0);
if(!newton_pair){ // care about mixed terms
int cee=check_ee(s1,icj1,ick2);
if((cee==2 || cee==-2) || (ci && cee==-1) || (!ci && cee==1)) // all mixed variants
make_pair(0., 1. ); // other inter-partition: must add force if newton comm is off
make_pair(0., 1. ); // other inter-partition: must add force if newton comm is off
}
if(ci){
//printf(" *\n");
@ -471,7 +471,7 @@ public:
}
///\en Returns ion-ion inter-partition multipliers for energy (first) and force (second)
/// for ion-electron additive terms (all inter-partition interactions are
/// for ion-electron additive terms (all inter-partition interactions are
/// calculated only once based on particle tags)
/// If force multiplier is zero, then the term may be omitted (energy will also be zero).
pair<double,double> check_part1ii(int ion1, int ion2){
@ -485,7 +485,7 @@ public:
norm_matrix_state[0] = norm_matrix_state[1] = NORM_UNDEFINED;
ovl_tolerance=0.;
approx = DPRODUCT;
me=m_electron;
one_h=1./h_plank;
h2_me=h_sq/me;
@ -530,11 +530,11 @@ protected:
///\en resizes all internal arrays according to new electrons added
virtual void resize(int flag);
public:
///\en Prepares to setup a new system of particles using \ref add_ion() and add_electron().
/// There is no need to call this function when using
/// There is no need to call this function when using
/// \ref set_electrons() and \ref set_ions() to setup particles.
virtual void reset(){
for(int s=0;s<2;s++){
@ -556,10 +556,10 @@ public:
//e 0x4 -- PBC along Z
//e cell specifies the lengths of the simulation box in all directions
//e if PBCs are used, the corresponding coordinates of electrons and ions
//e in periodic directions must be within the range [0, cell[per_dir])
//e in periodic directions must be within the range [0, cell[per_dir])
//e @returns 1 if OK
int set_pbc(const Vector_3P pcell=NULL, int pbc_=0x7);
///\en Setup electrons: forms internal wave packet representations.
/// If PBCs are used the coords must be within a range [0, cell).
/// Default electron mass is AWPMD::me.
@ -572,9 +572,9 @@ public:
///\en Adds an ion with charge q and position x,
/// \return id of the ion starting from 0
/// The tags must be nonzero, >0 for the local particle, <0 for ghost particle.
/// The tags must be nonzero, >0 for the local particle, <0 for ghost particle.
/// Unique particle id is abs(tag).
/// Default tag (0) means inserting the current particle id as local particle.
/// Default tag (0) means inserting the current particle id as local particle.
int add_ion(double q, const Vector_3 &x, int tag=0){
qi.push_back(q);
xi.push_back(x);
@ -586,24 +586,24 @@ public:
}
//e calculates interaction in the system of ni ions + electrons
//e calculates interaction in the system of ni ions + electrons
//e the electonic subsystem must be previously setup by set_electrons, ionic by set_ions
//e the iterators are describing ionic system only
// 0x1 -- give back ion forces
// 0x2 -- add ion forces to the existing set
// 0x4 -- calculate derivatives for electronic time step (NOT IMPLEMENTED)
//e if PBCs are used the coords must be within a range [0, cell)
virtual int interaction(int flag=0, Vector_3P fi=NULL, Vector_3P fe_x=NULL,
virtual int interaction(int flag=0, Vector_3P fi=NULL, Vector_3P fe_x=NULL,
Vector_3P fe_p=NULL, double *fe_w=NULL, double *fe_pw=NULL, Vector_2P fe_c=NULL);
//e same as interaction, but using Hartee factorization (no antisymmetrization)
virtual int interaction_hartree(int flag=0, Vector_3P fi=NULL, Vector_3P fe_x=NULL,
virtual int interaction_hartree(int flag=0, Vector_3P fi=NULL, Vector_3P fe_x=NULL,
Vector_3P fe_p=NULL, double *fe_w=NULL, double *fe_pw=NULL, Vector_2P fe_c=NULL);
///\en Calculates ion-ion interactions and updates Eii and ion forces if requested. This function
/// is called form intaraction() and interaction_hartree if calc_ii is set.
virtual int interaction_ii(int flag,Vector_3P fi=NULL);
//e Calculates Norm matrix
//e The result is saved in AWPMD::Norm[s]
void norm_matrix(int s);
@ -642,7 +642,7 @@ public:
}
///\en Prepares force arrays according to \a flag setting for interaction()
virtual void clear_forces(int flagi,Vector_3P fi, Vector_3P fe_x,
virtual void clear_forces(int flagi,Vector_3P fi, Vector_3P fe_x,
Vector_3P fe_p, double *fe_w, double *fe_pw, Vector_2P fe_c=NULL);
@ -651,7 +651,7 @@ public:
/// Default mass (-1) is the electron mass AWPMD::me.
WavePacket create_wp(Vector_3 &x, Vector_3 &v, double &w, double &pw, double mass=-1);
};