...EJB

ebylaska · Nov 18, 2024 · 7e9ab9a · 7e9ab9a
1 parent d9dc226
commit 7e9ab9a
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Showing 4 changed files with 14 additions and 0 deletions.
diff --git a/Nwpw/pspw/lib/electron/psi_H.cpp b/Nwpw/pspw/lib/electron/psi_H.cpp
@@ -74,6 +74,7 @@ void psi_H(Pneb *mygrid, Kinetic_Operator *myke, Pseudopotential *mypsp,
    mygrid->cc_pack_Sum2(0,vc,vall);
    mygrid->c_unpack(0,vall);
    mygrid->cr_fft3d(vall);
+   mygrid->r_zero_ends(vall);
 
    /* add v_field to vall */
    if (mypsp->myefield->efield_on)
@@ -228,6 +229,7 @@ void psi_Hv4(Pneb *mygrid, Kinetic_Operator *myke, Pseudopotential *mypsp,
    mygrid->cc_pack_SMul(0, scal2, vsr_l, vall);
    mygrid->c_unpack(0, vall);
    mygrid->cr_fft3d(vall);
+   mygrid->r_zero_ends(vall);
 
    /* add vall += vlr_l + vc */
    mygrid->rrr_Sum2Add(vlr_l, vc, vall);
@@ -387,6 +389,7 @@ void gen_vall_DFPT(Pneb *mygrid, Pseudopotential *mypsp, double *vl, double *vc,
    mygrid->cc_pack_Sum2(0, vc, tmp);
    mygrid->c_unpack(0, tmp);
    mygrid->cr_fft3d(tmp);
+   mygrid->r_zero_ends(tmp);
 
    /* add v_field to tmp */
    if (mypsp->myefield->efield_on)
@@ -432,6 +435,7 @@ void gen_vall_v4_DFPT(Pneb *mygrid, Pseudopotential *mypsp, double *vsr_l,
    mygrid->cc_pack_SMul(0, scal2, vsr_l, tmp);
    mygrid->c_unpack(0, tmp);
    mygrid->cr_fft3d(tmp);
+   mygrid->r_zero_ends(tmp);
 
    /* add tmp += vlr_l + vc */
    mygrid->rrr_Sum2Add(vlr_l, vc, tmp);

diff --git a/Nwpw/pspw/lib/exchange-correlation/v_bwexc.cpp b/Nwpw/pspw/lib/exchange-correlation/v_bwexc.cpp
@@ -127,6 +127,7 @@ void v_bwexc(const int gga, Pneb *mypneb, const double *dn,
       mypneb->c_unpack(0, fdn);
       mypneb->cr_fft3d(fdn);
       mypneb->rrr_Minus(fn, fdn, xcp);
+      mypneb->r_zero_ends(xcp);
    }
 
    /************************************
@@ -336,6 +337,8 @@ void v_bwexc(const int gga, Pneb *mypneb, const double *dn,
       mypneb->cr_fft3d(fdndn);
       mypneb->rrr_Minus(fnup, fdnup, xcpup);
       mypneb->rrr_Minus(fndn, fdndn, xcpdn);
+      mypneb->r_zero_ends(xcpup);
+      mypneb->r_zero_ends(xcpdn);
    }
 }
 

diff --git a/Nwpw/pspw/lib/molecule/Molecule.cpp b/Nwpw/pspw/lib/molecule/Molecule.cpp
@@ -224,6 +224,7 @@ void Molecule::psi_get_gradient(double *orb, double *vall, double *Horb)
    mygrid->cc_pack_copy(1,orb,orb_r);
    mygrid->c_unpack(1,orb_r);
    mygrid->cr_fft3d(orb_r);
+   mygrid->r_zero_ends(orb_r);
 
    mygrid->c_pack_zero(1,Horb);
    psi_H_orb(mygrid,myelectron->get_myke(),mypsp,orb,orb_r,vall,Horb);
@@ -964,6 +965,7 @@ void Molecule::epsi_get_gradient(double *orb, double *vall, double *Horb)
    mygrid->cc_pack_copy(1,orb,orb_r);
    mygrid->c_unpack(1,orb_r);
    mygrid->cr_fft3d(orb_r);
+   mygrid->r_zero_ends(orb_r);
 
    mygrid->c_pack_zero(1,Horb);
    psi_H_orb(mygrid,myelectron->get_myke(),mypsp,orb,orb_r,vall,Horb);

diff --git a/Nwpw/pspw/lib/psp/Pseudopotential.cpp b/Nwpw/pspw/lib/psp/Pseudopotential.cpp
@@ -773,6 +773,7 @@ static double semicore_check(PGrid *mygrid, bool semicore, double rcore,
     /* Put put tmp into real space */
     mygrid->c_unpack(0, tmp);
     mygrid->cr_fft3d(tmp);
+    mygrid->r_zero_ends(tmp);
 
     /*  square it  */
     mygrid->r_sqr(tmp);
@@ -2715,6 +2716,7 @@ void Pseudopotential::semicore_density_update()
        /* Put put tmp into real space */
        mypneb->c_unpack(0, tmp);
        mypneb->cr_fft3d(tmp);
+       mypneb->r_zero_ends(tmp);
 
        /*  square it  */
        mypneb->r_sqr(tmp);
@@ -2797,6 +2799,9 @@ void Pseudopotential::semicore_xc_fion(double *vxc, double *fion)
        mypneb->cr_fft3d(tmpx);
        mypneb->cr_fft3d(tmpy);
        mypneb->cr_fft3d(tmpz);
+       mypneb->r_zero_ends(tmpx);
+       mypneb->r_zero_ends(tmpy);
+       mypneb->r_zero_ends(tmpz);
 
        mypneb->rr_Mul(tmp, tmpx);
        mypneb->rr_Mul(tmp, tmpy);