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Gaussian nuclear model with fractional charges #92

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Gaussian nuclear model with fractional charges #92

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e5469b6
Fractional charges gaussian model + bitmask for cases
Apr 5, 2023
6ec219a
Consistency with PR of sunqm/libcint:api-change
Apr 5, 2023
9d9f407
Improve readability for NUC_MOD_OF bitmask cases
Apr 11, 2023
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6 changes: 3 additions & 3 deletions include/cint.h.in
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Original file line number Diff line number Diff line change
Expand Up @@ -49,9 +49,8 @@
#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 PTR_FRAC_CHARGE 4
#define RESERVE_ATMLOT 5
#define ATM_SLOTS 6


Expand Down Expand Up @@ -131,6 +130,7 @@
#define POINT_NUC 1
#define GAUSSIAN_NUC 2
#define FRAC_CHARGE_NUC 3
#define FRAC_GAUSS_NUC 4

#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)]
#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)]
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4 changes: 2 additions & 2 deletions src/g1e.c
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Original file line number Diff line number Diff line change
Expand Up @@ -191,7 +191,7 @@ double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env)
double zeta;
if (nuc_id < 0) {
zeta = env[PTR_RINV_ZETA];
} else if (atm(NUC_MOD_OF, nuc_id) == GAUSSIAN_NUC) {
} else if ((atm(NUC_MOD_OF, nuc_id)-1) & (GAUSSIAN_NUC-1)) {
zeta = env[atm(PTR_ZETA, nuc_id)];
} else {
zeta = 0;
Expand Down Expand Up @@ -225,7 +225,7 @@ FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id)
if (nuc_id < 0) {
fac1 = 2*M_PI * envs->fac[0] * tau / aij;
cr = env + PTR_RINV_ORIG;
} else if (atm(NUC_MOD_OF, nuc_id) == FRAC_CHARGE_NUC) {
} else if ((atm(NUC_MOD_OF, nuc_id)-1) & (FRAC_CHARGE_NUC-1)) {
fac1 = 2*M_PI * -env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]] * envs->fac[0] * tau / aij;
cr = env + atm(PTR_COORD, nuc_id);
} else {
Expand Down