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Manually resolve two rebase conflicts.

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This commit is contained in:
Anne Gunn
2020-09-11 07:39:46 -06:00
parent 50b80e078d
commit 9a5d8fd18b
1217 changed files with 8531 additions and 8531 deletions
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20
lib/awpmd/systems/interact/TCP/wpmd.h
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@ -255,7 +255,7 @@ public:
}
//e Create NormDeriv object and calculate the derivatived for the given WP
void set2(const WavePacket& w2_, const cdouble *I0_=NULL){
void set2(const WavePacket& w2_, const cdouble *I0_=nullptr){
w2=w2_;
d2.set(w2);
w12=conj(w1)*w2;
@ -558,13 +558,13 @@ public:
//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 @returns 1 if OK
int set_pbc(const Vector_3P pcell=NULL, int pbc_=0x7);
int set_pbc(const Vector_3P pcell=nullptr, 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.
/// Default (q=NULL )electron charges are -1.
int set_electrons(int spin, int n, Vector_3P x, Vector_3P v, double* w, double* pw, double mass=-1, double *q=NULL);
/// Default (q=nullptr )electron charges are -1.
int set_electrons(int spin, int n, Vector_3P x, Vector_3P v, double* w, double* pw, double mass=-1, double *q=nullptr);
//e setup ion charges and coordinates
//e if PBCs are used the coords must be within a range [0, cell)
@ -593,16 +593,16 @@ public:
// 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,
Vector_3P fe_p=NULL, double *fe_w=NULL, double *fe_pw=NULL, Vector_2P fe_c=NULL);
virtual int interaction(int flag=0, Vector_3P fi=nullptr, Vector_3P fe_x=nullptr,
Vector_3P fe_p=nullptr, double *fe_w=nullptr, double *fe_pw=nullptr, Vector_2P fe_c=nullptr);
//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,
Vector_3P fe_p=NULL, double *fe_w=NULL, double *fe_pw=NULL, Vector_2P fe_c=NULL);
virtual int interaction_hartree(int flag=0, Vector_3P fi=nullptr, Vector_3P fe_x=nullptr,
Vector_3P fe_p=nullptr, double *fe_w=nullptr, double *fe_pw=nullptr, Vector_2P fe_c=nullptr);
///\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);
virtual int interaction_ii(int flag,Vector_3P fi=nullptr);
//e Calculates Norm matrix
//e The result is saved in AWPMD::Norm[s]
@ -643,7 +643,7 @@ 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,
Vector_3P fe_p, double *fe_w, double *fe_pw, Vector_2P fe_c=NULL);
Vector_3P fe_p, double *fe_w, double *fe_pw, Vector_2P fe_c=nullptr);
///\en Creates wave packet according to the given physical parameters.