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T2345: Walking back nullptr changes to lib/awpmd

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This commit is contained in:
Anne Gunn
2020-09-11 10:24:51 -06:00
parent ed57554e18
commit 96b01f2383
8 changed files with 56 additions and 56 deletions
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16
lib/awpmd/systems/interact/TCP/wpmd_split.h
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@ -116,8 +116,8 @@ public:
/// \a n is the number of electrons of a given spin component
/// Electron velocity v is multiplied by mass to obtain momentum.
/// Default mass (-1) means me.
/// Electronic charges q are -1 by default (when q=nullptr), otherwise the charges are assigned for each split
int set_electrons(int s, int nel, Vector_3P x, Vector_3P v, double* w, double* pw, Vector_2 *c, int *splits, double mass=-1, double *q=nullptr);
/// Electronic charges q are -1 by default (when q=NULL), otherwise the charges are assigned for each split
int set_electrons(int s, int nel, Vector_3P x, Vector_3P v, double* w, double* pw, Vector_2 *c, int *splits, double mass=-1, double *q=NULL);
///\en Starts adding new electron: continue with \ref add_split functions.
@ -141,7 +141,7 @@ public:
///\en gets current electronic coordinates, and (optionally) number of wave packets for each electron
int get_electrons(int spin, Vector_3P x, Vector_3P v, double* w, double* pw, cdouble *c, int *splits=nullptr, double mass=-1);
int get_electrons(int spin, Vector_3P x, Vector_3P v, double* w, double* pw, cdouble *c, int *splits=NULL, double mass=-1);
void eterm_deriv(int ic1,int s1, int c1,int k1,int ic2,int s2, int c2,int j2,cdouble pref,
@ -164,8 +164,8 @@ public:
cdouble overlap(int ic1, int s1, int c1,int ic2, int s2, int c2);
//e same as interaction, but using Hartee factorization (no antisymmetrization)
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);
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 interaction in the system of ni ions + electrons
/// the electonic subsystem must be previously setup by set_electrons, ionic by set_ions
@ -174,12 +174,12 @@ public:
/// 0x4 -- calculate electronic forces \n
/// 0x8 -- add electronic forces to the existing arrays \n
/// 0x10 -- calculate internal electronic derivatives only: \n
/// will not update electronic force arrays, which may be nullptr, \n
/// will not update electronic force arrays, which may be NULL, \n
/// the forces may be obtained then using \ref get_el_forces() for all WPs \n
/// or separately for each WP using \ref get_wp_force()
/// if PBCs are used the coords must be within a range [0, cell)
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);
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);
///\en Get electronic forcess in the arrays provided, using calculated internal representation
/// Valid flag settings are:\n