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Paul's Feb 2026 updates #80

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10 changes: 6 additions & 4 deletions env.set.local0
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@@ -1,6 +1,6 @@
#!/bin/bash

#! Note: Hardcoded paths are for use on the Zimmerman lab cluster, Athena, which runs Rocky Linux 8.
#! Note: Hardcoded paths are for use on the Zimmerman lab cluster, Athena, which runs Rocky Linux 8.
#! Other systems may require different paths.

# NVHPC 20.7-21.9, and SDK 24.9-24.11 (and respective openmpi versions) have been found to successfully compile.
Expand All @@ -9,12 +9,14 @@ module load nvidia-sdk/25.5
# Cmake 3.15 and above is required.
module load cmake

# Add libcint to PATH for GTO evaluation.
# Add libcint to PATH for GTO evaluation.
#! Note: Libcint version 5.3.0 is required for SlaterGPU.

#module load libcint
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/ndmeier/libraries/libcint/lib64
export LIBCINT_PATH=/home/ndmeier/libraries/libcint
#export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/ndmeier/libraries/libcint/lib64
#export LIBCINT_PATH=/home/ndmeier/libraries/libcint
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/paulzim/libcint-master/
export LIBCINT_PATH=/home/paulzim/libcint-master/


#OpenBLAS is also required for libcint/libcintw operations. Some systems automatically source this, but you may need to explicitly point to it.
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19 changes: 16 additions & 3 deletions include/becke.h
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Expand Up @@ -38,10 +38,21 @@ void compute_rhod(int natoms, int* atno, double* coords, vector<vector<double> >
void compute_rhod(int natoms, int* atno, double* coords, vector<vector<double> > &basis, double* Pao, int nrad, int gsa, float* grid, double* rho, double* drho, int prl);
void compute_rho(bool gbasis, int natoms, int* atno, double* coords, vector<vector<double> > &basis, double* Pao, int nrad, int gsa, float* grid, double* rho, double* drho, int prl);
void compute_rhodg(bool gbasis, int natoms, int* atno, double* coords, vector<vector<double> > &basis, double* Pao, int nrad, int gsa, double* grid, double* rho, double* drho, int prl);
void compute_lap_hessg(bool gbasis, int natoms, int* atno, double* coords, vector<vector<double> > &basis, double* Pao, int nrad, int gsa, double* grid, double* lapl, double* hess, int prl);

void compute_lap_hess(int natoms, int* atno, double* coords, vector<vector<double> > &basis, int nrad, int gsa, double* grid, double* Pao, double* hessw, double* lapl, int htype, double* hessp, int prl);
void compute_delt(int natoms, int* atno, double* coords, vector<vector<double> > &basis, double* Pao, int nrad, int gsa, double* grid, double* delt, int prl);
void compute_B_field(int natoms, int* atno, double* coords, vector<vector<double> > &basis, double* Pao, double* Paodt,

//finite difference Hessian
void get_hessian_fd_grid(const double dx, int gsa, double* grid, double* gridh);
void eval_hessian_fd(double dx, int gsh, double* vals, double* fdvals, int gsa, double* hess);
void eval_grad_hessian_fd(double dx, int gsh, double* vals, double* fdvals, int gsa, double* grad, double* hess);
//finite difference gradient
void get_fd_grid(const double dx, int gsa, double* grid, double* gridh);
void eval_grad_fd(double dx, int gsh, double* fdvals, int gsa, double* valg);


void compute_lap_hess(int natoms, int* atno, double* coords, vector<vector<double> > &basis, int nrad, int gsa, double* grid, double* Pao, double* rhohess, double* hessw, double* lapl, int htype, double* hessp, int prl);
void compute_delt(int natoms, int* atno, double* coords, bool gbasis, vector<vector<double> > &basis, double* Pao, int nrad, int gsa, double* grid, double* delt, int prl);
void compute_B_field(int natoms, int* atno, double* coords, bool gbasis, vector<vector<double> > &basis, double* Pao, double* Paodt,
int nrad, int nang, double* ang_g, double* ang_w, int gsa, double* grid, double* B, int prl);

void compute_fxcd(int natoms, int* atno, double* coords, vector<vector<double> > &basis, bool gga, bool tau, bool need_wt, double* Pao,
Expand All @@ -58,6 +69,8 @@ void compute_fxc (int natoms, int* atno, double* coords, vector<vector<double> >
// float* grid, float* wt, float* vxc, float* vxcs, double* fxc, int prl);
void compute_fxc (bool gbasis, int natoms, int* atno, double* coords, vector<vector<double> > &basis, bool need_wt, bool gga, double* Pao, int gsa,
float* grid, float* wt, double* vxc, double* vxcs, double* fxc, int prl);
void compute_fxcd(bool gbasis, int natoms, int* atno, double* coords, vector<vector<double> > &basis, bool need_wt, bool gga,
double* Pao, int gs, double* grid, double* wt, double* vxc, double* vxcs, double* fxc, int prl);


void compute_delta(int natoms, int* atno, double* coords, vector<vector<double> > &basis1, vector<vector<double> > &basis2, int No, double* jCA, bool gga, bool tau, float* rho, int gsa, float* grid, float* wt, double* diff, int prl);
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10 changes: 5 additions & 5 deletions include/cintprep.h
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Expand Up @@ -37,7 +37,7 @@ class CINTPrep {
int var_dim_ri;
int nbas_ri;
int nenv_ri;

public:
CINTPrep(bool doing_ri = false);
~CINTPrep();
Expand All @@ -50,8 +50,8 @@ class CINTPrep {
void set_atm(int *&atm_in);
void set_bas(int *&bas_in);
void set_env(double *&env_in);
void assign_coords(int natoms, int *atomlist, double *coords, bool in_bohr = true);
void assign_coords(int natoms, int *atomlist, float *coords, bool in_bohr = true);
void assign_coords(int natoms, int *atomlist, double *coords, bool in_bohr = true);
void assign_coords(int natoms, int *atomlist, float *coords, bool in_bohr = true);

//RI funcs
int get_var_dim_ri();
Expand All @@ -65,11 +65,11 @@ class CINTPrep {

void copy_atoms(vector< int > &atoms_copy);
void copy_coord(vector< double > &coord_copy);

unordered_map<short, short> anum_to_N;
};

// TODO
// TODO
// 1. do ri stuff
// 2. probably should have read_xyz/read_bas take in filenames
// and manage memory associated with atm/env
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17 changes: 15 additions & 2 deletions include/cintwrapper.h
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Expand Up @@ -30,7 +30,7 @@ extern "C" {
int *atm, int natm, int *bas, int nbas, double *env);
int cint2e_sph(double *buf, int *shls,
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *no_opt);

// gradient integrals
// < -ih∇ | Vnuc | -ih∇ >
int cint1e_ipnucip_cart(double *buf, int *shls,
Expand Down Expand Up @@ -71,6 +71,14 @@ extern "C" {

int CINTtot_cgto_spheric(const int *bas, const int nbas);
FINT CINTcgto_spheric(const FINT n, const FINT *bas);

//was CACHE_SIZE_T
int64_t int1e_grids_sph(double *out, FINT *dims, FINT *shls,
FINT *atm, FINT natm, FINT *bas, FINT nbas,
double *env, CINTOpt *opt, double *cache);
int64_t int1e_grids_cart(double *out, FINT *dims, FINT *shls,
FINT *atm, FINT natm, FINT *bas, FINT nbas,
double *env, CINTOpt *opt, double *cache);
}

using namespace std;
Expand All @@ -92,6 +100,11 @@ class BT {

int calc_di(int i, int *bas);

//potential on a grid
void get_vri(double** val, int gs, int N,
int natm, int nbas, int nbas_ri, int nenv,
int* atm, int* bas, double* env);

void get_overlap(double * overlap, int N,
int natm, int nbas, int nenv,
int *atm, int* bas, double *env);
Expand Down Expand Up @@ -157,7 +170,7 @@ void contract_dVne(int natm, int N, int nbas, double *grad_term, double *Pao,
void contract_d2c2e(int natm, int N, int nbas, int Naux, int nbas_ri,
double *grad_term, double *gRS,
int *atm, int *bas, double *env);
void contract_d3c2e(int natm, int N, int nbas, int Naux, int nbas_ri,
void contract_d3c2e(int natm, int N, int nbas, int Naux, int nbas_ri,
double *grad_term, double *gQmunu,
int *atm, int *bas, double *env);
#endif
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2 changes: 1 addition & 1 deletion include/elements.h
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Expand Up @@ -50,7 +50,7 @@ const string elem_arr[118] = {
};

const map<char, int> angular_mom = {
{'S', 0}, {'P', 1}, {'D', 2}, {'F',3}, {'G',4}, {'H',5}, {'I',6}
{'S', 0}, {'P', 1}, {'D', 2}, {'F',3}, {'G',4}, {'H',5}, {'I',6}, {'J',7}
};

#endif //_ELEMENTS_H_
1 change: 1 addition & 0 deletions include/gauss.h
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Expand Up @@ -15,6 +15,7 @@ void eval_ghd_ke(int gs, double* grid, double* val1, int n1, int l1, const doubl
//void eval_pdke_gh(int gs, double* grid, double* val1, int n1, int l1, int m1, double norm1, double zeta1);
void eval_p_gh(int gs, float* grid, float* val, int n1, int l1, int m1, float norm1, float zeta1);
void eval_pd_gh(int gs, double* grid, double* val, int n1, int l1, int m1, double norm1, double zeta1);
void eval_hess_ghd(int gs, double* grid, double* val, int n1, int l1, int m1, double norm1, double zeta1);
int eval_gh_full(int gs, float* grid, float** val1, int i1, int natoms, int nbas, int nenv, int N, int* atm, int* bas, double* env);
void wf_to_grid_gh_ke(int natoms, int* atno, double* coords, vector<vector<double> > basis, double* jCA, int gs, float* grid, float* wt, double* TL, int prl);
void wf_to_grid_gh_ke_2(int natoms, int* atno, double* coords, vector<vector<double> > basis, int nbas, int nenv, int N, int* atm, int* bas, double* env,
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2 changes: 1 addition & 1 deletion include/integrals.h
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Expand Up @@ -79,7 +79,7 @@ void compute_Enp_para(int ngpu, int natoms, int* atno, float* coords, vector<vec
void compute_Enp_para(int ngpu, int natoms, int* atno, float* coords, vector<vector<double> > &basis, int nrad, int nang, double* ang_g0, double* ang_w0, float* En, float* pVp, int prl);

//electric fields in x,y,z (centered at origin)
void compute_Exyz(int natoms, int* atno, double* coords, vector<vector<double> > &basis, int nrad, int nang, double* ang_g, double* ang_w, double* S, double* E, int prl);
void compute_Exyz(int natoms, int* atno, double* coords, bool gbasis, vector<vector<double> > &basis, int nrad, int nang, double* ang_g, double* ang_w, double* S, double* E, int prl);

void compute_ST(int natoms, int* atno, float* coords, vector<vector<double> > &basis, int nrad, int nang, double* ang_g0, double* ang_w0, double* S, double* T, int prl);
void compute_ST(int natoms, int* atno, float* coords, vector<vector<double> > &basis, int nrad, int nang, double* ang_g0, double* ang_w0, float* S, float* T, int prl);
Expand Down
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