From ac898e635e300faef1ee243bed0695e639bcaac6 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Sun, 22 Dec 2024 07:34:49 +0000
Subject: [PATCH] each D-calculator to check(Zi,Zj) and cutoff
---
include/tadah/models/descriptors/dm/dm_mEAD.hpp | 3 +++
src/d2_blip.cpp | 3 +++
src/d2_bp.cpp | 3 +++
src/d2_eam.cpp | 15 +++++++++------
src/d2_lj.cpp | 3 +++
src/d2_mie.cpp | 3 +++
src/d2_mjoin.cpp | 6 ------
src/d2_zbl.cpp | 3 +++
src/dm_blip.cpp | 4 ++++
src/dm_ead.cpp | 3 +++
src/dm_eam.cpp | 15 +++++++++------
src/dm_mjoin.cpp | 10 ++--------
12 files changed, 45 insertions(+), 26 deletions(-)
diff --git a/include/tadah/models/descriptors/dm/dm_mEAD.hpp b/include/tadah/models/descriptors/dm/dm_mEAD.hpp
index 9c1dc12..c28018a 100644
--- a/include/tadah/models/descriptors/dm/dm_mEAD.hpp
+++ b/include/tadah/models/descriptors/dm/dm_mEAD.hpp
@@ -81,6 +81,7 @@ void DM_mEAD<F>::calc_dXijdri_dXjidri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
const double x = vec_ij[0];
const double y = vec_ij[1];
const double z = vec_ij[2];
@@ -175,6 +176,7 @@ void DM_mEAD<F>::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
const double x = vec_ij[0];
const double y = vec_ij[1];
const double z = vec_ij[2];
@@ -258,6 +260,7 @@ void DM_mEAD<F>::calc_rho(
rho_type& rhoi,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t ii=rfidx;
double fc_ij = scale*weights[Zj]*fcut->calc(rij);
for (int L=0; L<=Lmax; ++L) {
diff --git a/src/d2_blip.cpp b/src/d2_blip.cpp
index 83bfc3d..7cf352f 100644
--- a/src/d2_blip.cpp
+++ b/src/d2_blip.cpp
@@ -51,6 +51,7 @@ void D2_Blip::calc_aed(
aed_type &aed,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t i=fidx;
double fc_ij = fcut->calc(rij);
for (size_t c=0; c<mius.size(); c++) {
@@ -67,6 +68,7 @@ void D2_Blip::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t i=fidx;
double fc_ij = fcut->calc(rij);
double fcp_ij = fcut->calc_prime(rij);
@@ -83,6 +85,7 @@ void D2_Blip::calc_all(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t i=fidx;
double fc_ij = fcut->calc(rij);
diff --git a/src/d2_bp.cpp b/src/d2_bp.cpp
index 4a980db..383995c 100644
--- a/src/d2_bp.cpp
+++ b/src/d2_bp.cpp
@@ -48,6 +48,7 @@ void D2_BP::calc_aed(
aed_type &aed,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t i=fidx;
double fc_ij = fcut->calc(rij);
@@ -64,6 +65,7 @@ void D2_BP::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t i=fidx;
double fc_ij = fcut->calc(rij);
double fcp_ij = fcut->calc_prime(rij);
@@ -80,6 +82,7 @@ void D2_BP::calc_all(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t i=fidx;
double fc_ij = fcut->calc(rij);
double fcp_ij = fcut->calc_prime(rij);
diff --git a/src/d2_eam.cpp b/src/d2_eam.cpp
index 18470f6..c168631 100644
--- a/src/d2_eam.cpp
+++ b/src/d2_eam.cpp
@@ -34,13 +34,14 @@ D2_EAM::D2_EAM(Config &c): D2_Base(c)
}
void D2_EAM::calc_aed(
- const int ,
- const int ,
+ const int Zi,
+ const int Zj,
const double rij,
const double,
aed_type &aed,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r = rij;
const double recip = 1.0/r;
double p = r*ef.rdr + 1.0;
@@ -52,13 +53,14 @@ void D2_EAM::calc_aed(
aed(fidx) += scale*z2*recip;
}
void D2_EAM::calc_dXijdri(
- const int ,
- const int ,
+ const int Zi,
+ const int Zj,
const double rij,
const double,
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
const double r = rij;
const double recip = 1.0/r;
double p = r*ef.rdr + 1.0;
@@ -76,14 +78,15 @@ void D2_EAM::calc_dXijdri(
}
void D2_EAM::calc_all(
- const int ,
- const int ,
+ const int Zi,
+ const int Zj,
const double rij,
const double,
aed_type &aed,
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r = rij;
const double recip = 1.0/r;
double p = r*ef.rdr + 1.0;
diff --git a/src/d2_lj.cpp b/src/d2_lj.cpp
index b9369ef..64f33a3 100644
--- a/src/d2_lj.cpp
+++ b/src/d2_lj.cpp
@@ -19,6 +19,7 @@ void D2_LJ::calc_aed(
aed_type &aed,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r2_inv = 1.0/rij_sq;
double r6_inv = r2_inv*r2_inv*r2_inv;
double fc_ij = fcut->calc(rij);
@@ -34,6 +35,7 @@ void D2_LJ::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r2_inv = 1.0/rij_sq;
double r6_inv = r2_inv*r2_inv*r2_inv;
@@ -52,6 +54,7 @@ void D2_LJ::calc_all(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r2_inv = 1.0/rij_sq;
double r6_inv = r2_inv*r2_inv*r2_inv;
diff --git a/src/d2_mie.cpp b/src/d2_mie.cpp
index 318b4dc..2d35258 100644
--- a/src/d2_mie.cpp
+++ b/src/d2_mie.cpp
@@ -24,6 +24,7 @@ void D2_MIE::calc_aed(
aed_type &aed,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double rn_inv = 1.0/pow(rij,n);
double rm_inv = 1.0/pow(rij,m);
double fc_ij = fcut->calc(rij);
@@ -39,6 +40,7 @@ void D2_MIE::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double fc_ij = fcut->calc(rij);
double fcp_ij = fcut->calc_prime(rij);
@@ -54,6 +56,7 @@ void D2_MIE::calc_all(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double rn_inv = 1.0/pow(rij,n);
double rm_inv = 1.0/pow(rij,m);
diff --git a/src/d2_mjoin.cpp b/src/d2_mjoin.cpp
index 44edea5..7988ea3 100644
--- a/src/d2_mjoin.cpp
+++ b/src/d2_mjoin.cpp
@@ -22,8 +22,6 @@ D2_mJoin::D2_mJoin(Config &c) : D2_Base(c) {
void D2_mJoin::calc_aed(const int Zi, const int Zj, const double rij,
const double rij_sq, aed_type &aed, const double scale) {
for (auto d : ds) {
- if (!d->is_init_for_atoms(Zi,Zj)) continue;
- if (rij > d->get_rcut()) continue;
d->calc_aed(Zi, Zj, rij, rij_sq, aed, scale);
}
}
@@ -31,8 +29,6 @@ void D2_mJoin::calc_aed(const int Zi, const int Zj, const double rij,
void D2_mJoin::calc_dXijdri(const int Zi, const int Zj, const double rij,
const double rij_sq, fd_type &fd_ij, const double scale) {
for (auto d : ds) {
- if (!d->is_init_for_atoms(Zi,Zj)) continue;
- if (rij > d->get_rcut()) continue;
d->calc_dXijdri(Zi, Zj, rij, rij_sq, fd_ij, scale);
}
}
@@ -40,8 +36,6 @@ void D2_mJoin::calc_dXijdri(const int Zi, const int Zj, const double rij,
void D2_mJoin::calc_all(const int Zi, const int Zj, const double rij,
const double rij_sq, aed_type &aed, fd_type &fd_ij, const double scale) {
for (auto d : ds) {
- if (!d->is_init_for_atoms(Zi,Zj)) continue;
- if (rij > d->get_rcut()) continue;
d->calc_all(Zi, Zj, rij, rij_sq, aed, fd_ij, scale);
}
}
diff --git a/src/d2_zbl.cpp b/src/d2_zbl.cpp
index 5c2e7fb..e158b5e 100644
--- a/src/d2_zbl.cpp
+++ b/src/d2_zbl.cpp
@@ -56,6 +56,7 @@ void D2_ZBL::calc_aed(
aed_type &aed,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double fc_ij = fcut->calc(rij);
double a_ = a[types[Zi]][types[Zj]];
double x = rij / a_;
@@ -70,6 +71,7 @@ void D2_ZBL::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r_inv = 1.0/rij;
double a_ = a[types[Zi]][types[Zj]];
double x = rij / a_;
@@ -91,6 +93,7 @@ void D2_ZBL::calc_all(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r_inv = 1.0/rij;
double a_ = a[types[Zi]][types[Zj]];
double x = rij / a_;
diff --git a/src/dm_blip.cpp b/src/dm_blip.cpp
index f75dc44..c68b8ec 100644
--- a/src/dm_blip.cpp
+++ b/src/dm_blip.cpp
@@ -71,6 +71,8 @@ void DM_Blip::calc_dXijdri_dXjidri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
+
const double x = vec_ij[0];
const double y = vec_ij[1];
const double z = vec_ij[2];
@@ -163,6 +165,7 @@ void DM_Blip::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
const double x = vec_ij[0];
const double y = vec_ij[1];
const double z = vec_ij[2];
@@ -243,6 +246,7 @@ void DM_Blip::calc_rho(
rho_type& rhoi,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t ii=rfidx;
double fc_ij = scale*weights[Zj]*fcut->calc(rij);
for (int L=0; L<=Lmax; ++L) {
diff --git a/src/dm_ead.cpp b/src/dm_ead.cpp
index c241da9..b7419b3 100644
--- a/src/dm_ead.cpp
+++ b/src/dm_ead.cpp
@@ -78,6 +78,7 @@ void DM_EAD::calc_dXijdri_dXjidri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
const double x = vec_ij[0];
const double y = vec_ij[1];
const double z = vec_ij[2];
@@ -171,6 +172,7 @@ void DM_EAD::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
const double x = vec_ij[0];
const double y = vec_ij[1];
const double z = vec_ij[2];
@@ -251,6 +253,7 @@ void DM_EAD::calc_rho(
rho_type& rhoi,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
size_t ii=rfidx;
double fc_ij = scale*weights[Zj]*fcut->calc(rij);
for (int L=0; L<=Lmax; ++L) {
diff --git a/src/dm_eam.cpp b/src/dm_eam.cpp
index 94c0c48..8450987 100644
--- a/src/dm_eam.cpp
+++ b/src/dm_eam.cpp
@@ -58,8 +58,8 @@ void DM_EAM::calc_aed(
}
void DM_EAM::calc_dXijdri_dXjidri(
- const int ,
- const int ,
+ const int Zi,
+ const int Zj,
const double rij,
const double,
const Vec3d &vec_ij,
@@ -68,6 +68,7 @@ void DM_EAM::calc_dXijdri_dXjidri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r = rij;
double rinv = 1/r;
double p = r*ef.rdr + 1.0;
@@ -88,8 +89,8 @@ void DM_EAM::calc_dXijdri_dXjidri(
fd_ij(fidx,2) = f*vec_ij[2];
}
void DM_EAM::calc_dXijdri(
- const int ,
- const int ,
+ const int Zi,
+ const int Zj,
const double rij,
const double,
const Vec3d &vec_ij,
@@ -97,6 +98,7 @@ void DM_EAM::calc_dXijdri(
fd_type &fd_ij,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r = rij;
double rinv = 1/r;
double p = r*ef.rdr + 1.0;
@@ -192,14 +194,15 @@ void DM_EAM::init_rhoi(rho_type& rhoi)
rhoi.set_zero();
}
void DM_EAM::calc_rho(
- const int ,
- const int ,
+ const int Zi,
+ const int Zj,
const double rij,
const double,
const Vec3d &,
rho_type& rho,
const double scale)
{
+ if (!is_init_for_atoms(Zi,Zj) || rij > get_rcut()) return;
double r = rij;
double p = r*ef.rdr + 1.0;
int m = static_cast<int> (p);
diff --git a/src/dm_mjoin.cpp b/src/dm_mjoin.cpp
index 7e6a402..f1d9cb0 100644
--- a/src/dm_mjoin.cpp
+++ b/src/dm_mjoin.cpp
@@ -37,9 +37,7 @@ void DM_mJoin::calc_dXijdri_dXjidri(
fd_type &fd_ij,
const double scale) {
for (auto d : ds) {
- if (d->is_init_for_atoms(Zi,Zj) && rij < d->get_rcut()) {
- d->calc_dXijdri_dXjidri(Zi,Zj,rij,rij_sq,vec_ij,rhoi,rhoj,fd_ij,scale);
- }
+ d->calc_dXijdri_dXjidri(Zi,Zj,rij,rij_sq,vec_ij,rhoi,rhoj,fd_ij,scale);
}
}
void DM_mJoin::calc_dXijdri(
@@ -52,9 +50,7 @@ void DM_mJoin::calc_dXijdri(
fd_type &fd_ij,
const double scale) {
for (auto d : ds) {
- if (d->is_init_for_atoms(Zi,Zj) && rij < d->get_rcut()) {
- d->calc_dXijdri(Zi,Zj,rij,rij_sq,vec_ij,rhoi,fd_ij,scale);
- }
+ d->calc_dXijdri(Zi,Zj,rij,rij_sq,vec_ij,rhoi,fd_ij,scale);
}
}
void DM_mJoin::init_rhoi(rho_type& rhoi) {
@@ -70,9 +66,7 @@ void DM_mJoin::calc_rho(
rho_type& rho,
const double scale) {
for (auto d : ds) {
- if (d->is_init_for_atoms(Zi,Zj) && rij < d->get_rcut()) {
d->calc_rho(Zi,Zj,rij,rij_sq,vec_ij,rho,scale);
- }
}
}
std::string DM_mJoin::label() {
--
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