This commit is contained in:
Eisuke Kawashima
2020-03-14 12:38:28 +09:00
parent fa7085be07
commit 649a8cc01a
401 changed files with 617 additions and 617 deletions

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@ -42,7 +42,7 @@ enum vbLEVELS{
/// by default all exceptions have vblFATAL level
template<class exc_t>
struct log_exception_traits{
/// exeption level according to the vbLEVELS
/// exception level according to the vbLEVELS
static int level(const exc_t & /* signal */){ return vblFATAL; }
/// the string name of exception category
static string name(const exc_t & /* signal */){ return typeid(exc_t).name();}
@ -59,7 +59,7 @@ struct log_exception_traits{
/// integer exceptions have the level equal to their value
template<>
struct log_exception_traits<int>{
/// exeption level according to the vbLEVELS
/// exception level according to the vbLEVELS
static int level(const int &signal){ return signal; }
/// the string name of exception category
static string name(const int &signal){
@ -294,7 +294,7 @@ const char *fmt(const char *format,...);
/// this may be used to inherit exceptions
/// where level and name are defined whithin a class
struct log_exception {
/// exeption level according to the vbLEVELS
/// exception level according to the vbLEVELS
static int level(const log_exception &signal){ return vblFATAL; }
/// the string name of exception category
static string name(const log_exception &signal){ return "undefined exception";}

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@ -168,13 +168,13 @@ public:
return imag(b) - real(b)*(imag(a)/real(a));
}
///\en Transforms derivatives of a function whith respect to WP parameters
///\en Transforms derivatives of a function with respect to WP parameters
/// from internal into physical representation, i. e.:\n
/// from df/d{are,aim,b0re,b0im,b1re,b1im,b2re,b2im} (8 values accessed by input iterator d_it in the given order)\n
/// to df/d{x0,x1,x2}, df/d{p0,p1,p2}, df/dw, df/dpw
/// The supplied inputs (val) are modified by op: val=op(val,phys_der).
/// Use operation=eq_second for the supplied inputs to be replaced by new physical derivative values.
/// The inpput and output locations may coinside, an internal buffer is used for transformation.
/// The input and output locations may coinside, an internal buffer is used for transformation.
template<template<class A> class operation, class d_it, class dfdx_it, class dfdp_it, class dfdw_it, class dfdpw_it>
void int2phys_der(d_it dfdi_,dfdx_it dfdx, dfdp_it dfdp, dfdw_it dfdw, dfdpw_it dfdpw, double h_p=h_plank) const {
operation<double> op;

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@ -217,7 +217,7 @@ int AWPMD::interaction_hartree(int flag, Vector_3P fi, Vector_3P fe_x,
// 0. resizing the arrays if needed
enum APPROX tmp=HARTREE;
swap(tmp,approx); // do not neeed large matrices
swap(tmp,approx); // do not need large matrices
resize(flag);
swap(tmp,approx);
//1. clearing forces

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@ -201,7 +201,7 @@ inline pair<double,double> operator*(const pair<double,double> &right, double le
return make_pair(right.first*left,right.second*left);
}
// Auxilary class to handle the normalizing term derivatives
// Auxiliary class to handle the normalizing term derivatives
class NormDeriv
{
public:
@ -235,7 +235,7 @@ inline NormDeriv conj(const NormDeriv& src){
return dst;
}
///\en Auxilary class to handle derivatives of overlaps
///\en Auxiliary class to handle derivatives of overlaps
class OverlapDeriv{
public:
WavePacket w1, w2, w12;
@ -496,7 +496,7 @@ public:
}
protected:
//e translates wp2 to the nearest image postion relative to wp1
//e translates wp2 to the nearest image position relative to wp1
//e gets the translation vector
Vector_3 move_to_image(const WavePacket &wp1, WavePacket &wp2) const {
Vector_3 r1=wp1.get_r();
@ -646,7 +646,7 @@ public:
Vector_3P fe_p, double *fe_w, double *fe_pw, Vector_2P fe_c=NULL);
///\en Creates wave packet acording to the given physical parameters.
///\en Creates wave packet according to the given physical parameters.
/// The function may change its arguments by applying existing constraints!
/// 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);

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@ -351,7 +351,7 @@ int AWPMD_split::interaction_hartree(int flag, Vector_3P fi, Vector_3P fe_x,
// resize arrays if needed
enum APPROX tmp=HARTREE;
swap(tmp,approx); // do not neeed large matrices
swap(tmp,approx); // do not need large matrices
resize(flag);
swap(tmp,approx);