Support fractional nuclear charges

sunqm · Dec 1, 2019 · 26b22b1 · 26b22b1
1 parent 60539d0
commit 26b22b1
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Showing 6 changed files with 16 additions and 2 deletions.
diff --git a/ChangeLog b/ChangeLog
@@ -1,3 +1,5 @@
+Version 3.0.19  (2019-11-30):
+	* support fractional nuclear charges
 Version 3.0.18  (2019-07-02):
 	* Fix undefined varialbe in nabla-rinv integral
 	* Add integral < i | nabla-rinv | j >

diff --git a/README.md b/README.md
@@ -3,9 +3,9 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 3.0.18
+version 3.0.19
 
-2019-07-02
+2019-11-30
 
 
 What is qcint

diff --git a/include/cint.h.in b/include/cint.h.in
@@ -38,6 +38,7 @@
 #define PTR_COORD       1
 #define NUC_MOD_OF      2
 #define PTR_ZETA        3
+#define PTR_FRAC_CHARGE 3
 #define RESERVE_ATMLOT1 4
 #define RESERVE_ATMLOT2 5
 #define ATM_SLOTS       6
@@ -94,6 +95,7 @@
 #define ANG_MAX         12 // l = 0..11
 #define POINT_NUC       1
 #define GAUSSIAN_NUC    2
+#define FRAC_CHARGE_NUC 3
 
 #define bas(SLOT,I)     bas[BAS_SLOTS * (I) + (SLOT)]
 #define atm(SLOT,I)     atm[ATM_SLOTS * (I) + (SLOT)]

diff --git a/src/cint_const.h b/src/cint_const.h
@@ -36,6 +36,7 @@
 #define PTR_COORD       1
 #define NUC_MOD_OF      2
 #define PTR_ZETA        3
+#define PTR_FRAC_CHARGE 3
 #define RESERVE_ATMLOT1 4
 #define RESERVE_ATMLOT2 5
 #define ATM_SLOTS       6
@@ -131,3 +132,4 @@
 
 #define POINT_NUC       1
 #define GAUSSIAN_NUC    2
+#define FRAC_CHARGE_NUC 3
diff --git a/src/g1e.c b/src/g1e.c
@@ -291,6 +291,10 @@ void CINTg1e_nuc(double *g, CINTEnvVars *envs, int count, int nuc_id)
         if (nuc_id < 0) {
                 fac1 = MM_SET1(2*M_PI) * MM_LOAD(envs->fac) * MM_LOAD(tau) / aij;
                 cr = env + PTR_RINV_ORIG;
+        } else if (atm(NUC_MOD_OF,nuc_id) == FRAC_CHARGE_NUC) {
+                fac1 = MM_SET1(2*M_PI) * MM_SET1(-env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]]);
+                fac1 = fac1 * MM_LOAD(envs->fac) * MM_LOAD(tau) / aij;
+                cr = env + atm(PTR_COORD, nuc_id);
         } else {
                 fac1 = MM_SET1(2*M_PI) * MM_SET1(-fabs(atm[CHARGE_OF+nuc_id*ATM_SLOTS]));
                 fac1 = fac1 * MM_LOAD(envs->fac) * MM_LOAD(tau) / aij;

diff --git a/src/g3c1e.c b/src/g3c1e.c
@@ -229,6 +229,10 @@ void CINTg3c1e_nuc(double *g, CINTEnvVars *envs, int count, int nuc_id)
         if (nuc_id < 0) {
                 fac1 = 2./SQRTPI * MM_LOAD(envs->fac) * MM_LOAD(tau) / aijk;
                 cr = env + PTR_RINV_ORIG;
+        } else if (atm(NUC_MOD_OF,nuc_id) == FRAC_CHARGE_NUC) {
+                fac1 = 2./SQRTPI * MM_SET1(-env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]]);
+                fac1 = fac1 * MM_LOAD(envs->fac) * MM_LOAD(tau) / aijk;
+                cr = env + atm(PTR_COORD, nuc_id);
         } else {
                 fac1 = 2./SQRTPI * MM_SET1(-fabs(atm[CHARGE_OF+nuc_id*ATM_SLOTS]));
                 fac1 = fac1 * MM_LOAD(envs->fac) * MM_LOAD(tau) / aijk;