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Various Paul updates (depends on 4 center integrals) #87

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Merged
joshkamm merged 5 commits into from
May 14, 2026
Merged

Various Paul updates (depends on 4 center integrals) #87

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de34df7
various updates
paulzim46 May 7, 2026
ff2b4d1
compiler directive for 4c ints
paulzim46 May 13, 2026
36453ce
Merge remote-tracking branch 'origin/main' into paul_may_update
joshkamm May 14, 2026
6f90ff3
add COMPILE_CINTW_4C build option
joshkamm May 14, 2026
f7afd4b
fix indent on 4c integral compile guard
joshkamm May 14, 2026
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6 changes: 6 additions & 0 deletions CMakeLists.txt
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Expand Up @@ -32,6 +32,12 @@ endif()

set(DO_GTO ${DO_GTO})

set(COMPILE_CINTW_4C OFF)
if("$ENV{COMPILE_CINTW_4C}" STREQUAL "ON")
set(COMPILE_CINTW_4C ON)
endif()
message(STATUS "COMPILE_CINTW_4C: ${COMPILE_CINTW_4C}")

if(NOT CMAKE_BUILD_TYPE)
set(CMAKE_BUILD_TYPE Release)
endif()
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13 changes: 11 additions & 2 deletions include/becke.h
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Expand Up @@ -17,6 +17,10 @@ void atomic_domain_cell_wt(const int ta, const float alpha, const float beta, co

void becke_weight_nc(int natoms, float* grid1, float* wt1, double* coords);
void becke_weight_nc(int natoms, float* grid1, float* wt1, float* coordsf);
void becke_weight_nc(const int mu_order, const int natoms, float* Rs, const int gc, const int gs, float* grid1, float* wt1, int* atno, float* coords);
void becke_weight_ncg(const int mu_order, const int natoms, float* Rs, const int gc, const int gs, float* grid1, float* wt1, int* atno, float* coords);
void becke_weight_ncgd(const int mu_order, const int natoms, double* Rs, const int gc, const int gs, double* grid1, double* wt1, int* atno, double* coords);
void becke_weight_nc(const int mu_order, const int natoms, double* Rs, const int gc, const int gs, double* grid1, double* wt1, int* atno, double* coords);

void becke_weight_3c(int gs, float* grid1, float* wt1, float* grid2, float* wt2, float* grid3, float* wt3,
int Z1, int Z2, int Z3, float A2, float B2, float C2, float A3, float B3, float C3);
Expand All @@ -25,10 +29,15 @@ void becke_weight_2c(int gs, float* grid1, float* wt1, float* grid2, float* wt2,
void becke_weight_2d(int gs, double* grid1, double* wt1, double* grid2, double* wt2,
double zeta1, double zeta2, double A2, double B2, double C2);

float becke_ar(float r1, float r2);
double becke_ard(double r1, double r2);

void get_becke_grid_full(float alpha, int natoms, int* atno, float* coords, int nrad, int nang, float* ang_g, float* ang_w, const int gc, float* grid, float* wt);
void get_becke_grid_full(int mu_order, float alpha, int natoms, int* atno, float* coords, int nrad, int nang, float* ang_g, float* ang_w, const int gc, float* grid, float* wt);
void get_becke_grid_full(int natoms, int* atno, double* coords, int nrad, int nang, float* ang_g, float* ang_w, const int gc, float* grid, float* wt);
void get_becke_grid_full(int natoms, int* atno, double* coords, int nrad, int nang, double* ang_g, double* ang_w, const int gc, float* grid, float* wt);
void get_becke_grid_full(int natoms, int* atno, double* coords, int nrad, int nang, double* ang_g, double* ang_w, const int gc, double* grid, double* wt);
void get_becke_grid_full(int mu_order, int natoms, int* atno, double* coords, int nrad, int nang, double* ang_g, double* ang_w, const int gc, double* grid, double* wt);
void get_becke_grid_sparse(double rmax, int natoms, int* atno, double* coords, int nrad, int nang, double* ang_g, double* ang_w, const int gc, double* grid, double* wt);

void compute_rho(int natoms, int* atno, double* coords, vector<vector<double> > &basis, double* Pao, int nrad, int gsa, float* grid, double* rho, double* drho, int prl);
Expand Down Expand Up @@ -87,8 +96,8 @@ void density_in_basis2(int natoms, int* atno, double* coords, vector<vector<doub

double becke_ad(int Z1, int Z2);
float becke_a(int Z1, int Z2);
float bf3(float f1);
double bf3d(double f1);
float bf3(int mu_order, float f1);
double bf3d(int mu_order, double f1);

//stretch atom 1's radius
float becke_a(float alpha, int Z1, int Z2);
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13 changes: 13 additions & 0 deletions include/cintwrapper.h
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Expand Up @@ -79,6 +79,11 @@ extern "C" {
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);

int cint4c1e_cart(double *buf, int *shls, int *atm, int natm,
int *bas, int nbas, double *env, CINTOpt *opt);
int cint4c1e_sph(double *buf, int *shls, int *atm, int natm,
int *bas, int nbas, double *env, CINTOpt *opt);
}

using namespace std;
Expand Down Expand Up @@ -128,6 +133,14 @@ void gen_pvp(double *pvp, int N,
int natm, int nbas, int nenv,
int *atm, int *bas, double *env);

void gen_4c_overlap_m4(double* ovlp4, size_t N,
int natm, int nbas, int nenv,
int* atm, int* bas, double* env);

void gen_4c_overlap(double* ovlp4, size_t N,
int natm, int nbas, int nenv,
int* atm, int* bas, double* env);

void gen_eri(double **eri, int N,
int natm, int nbas, int nenv,
int *atm, int *bas, double *env);
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22 changes: 17 additions & 5 deletions include/gauss.h
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Expand Up @@ -3,25 +3,37 @@

#include "integrals.h"
//#include "vxc.h"
#include "gamma.h"
#include "read.h"
#include "gto_grid.h"
#include "print.h"
#include "cuda_util.h"

void eval_gh(int gs, float* grid, float* val1, int l1, int m1, const float norm1, const float zeta1);
void eval_ghd(int gs, double* grid, double* val1, int l1, int m1, const double norm1, const double zeta1);
void eval_gh_spd(bool include_r, int gs, double* grid, double* val1, int l1, int m1);
void eval_gh_spd(int gs, double* grid, double* val1, int l1, int m1);

void eval_gh_ke(int gs, float* grid, float* val1, int n1, int l1, const float norm1, const float zeta1);
void eval_ghd_ke(int gs, double* grid, double* val1, int n1, int l1, const double norm1, const double zeta1);
//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);

//Gaussian single-center potentials
void eval_vghd(int gsa, double* grid, double* val, int n, int l, int m, double norm, double zt);

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,
double* jCA, int gs, float* grid, float* wt, double* Td, int prl);
void integrate_hole_para_gh(double* rdm, bool full_rdm, bool hfx_on, int Nc, int No, int M, int natoms, int* atno, double* coords, int gs, int gsb, vector<vector<double> >& basis,
double* Pao, double* Pmo, double* jCA, float* grid, float* gridb, float* wt, float* wtb, float* rho, float* vxch, int prl);

void wf_to_grid_gh(bool divide_by_rho, bool calc_rho, int natoms, int* atno, double* coords, vector<vector<double> > basis,
double* Pao, double* gfao, int gs, double* grid, double* wt,
double* rho, double* gf, double* Td, double* TL, int prl);
//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,
// double* jCA, int gs, float* grid, float* wt, double* Td, int prl);
//void integrate_hole_para_gh(double* rdm, bool full_rdm, bool hfx_on, int Nc, int No, int M, int natoms, int* atno, double* coords, int gs, int gsb, vector<vector<double> >& basis,
// double* Pao, double* Pmo, double* jCA, float* grid, float* gridb, float* wt, float* wtb, float* rho, float* vxch, int prl);


#endif
4 changes: 3 additions & 1 deletion include/integrals.h
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Expand Up @@ -78,7 +78,8 @@ void compute_Enp(int natoms, int* atno, float* coords, vector<vector<double> > &
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, double* En, double* pVp, int prl);
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)
//electric fields in x,y,z (centered at origin) and confining potential
void compute_Exyz(double rconf, double pconf, 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_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);
Expand Down Expand Up @@ -151,6 +152,7 @@ int get_imax_n2ip(int Nmax, int natoms, int N, vector<vector<double> >& basis, v

int find_center_of_grid(float Z1, int nrad);
void get_angular_grid(int size_ang, double* ang_g, double* ang_w);
void get_angular_grid(int size_ang, float* ang_g, float* ang_w);
void acc_assign(int size, float* vec, float v1);
void acc_assign(int size, double* vec, double v1);
void acc_assign(int tid, int size, double* vec, double v1);
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