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Searched refs:r_psi_prime (Results 1 – 8 of 8) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/
H A Datom.c43 static double **r_psi_prime; variable
148 r_psi_prime[i] = alloc_LogGrid(); in init_Atom()
211 r_psi_prime[i] = alloc_LogGrid(); in init_Atom()
249 dealloc_LogGrid(r_psi_prime[i]); in end_Atom()
259 free(r_psi_prime); in end_Atom()
383 r_psi_prime[i]); in solve_Atom()
529 while ((r_psi_prime[i][k] * r_psi_prime[i][k + 1] >= 0.0) && (k >= 0)) in solve_Atom()
562 r_psi[Ncv], r_psi_prime[Ncv]); in solve_Scattering_State_Atom()
584 r_psi_prime[Ncv + 1]); in solve_Scattering_State_Atom()
601 r_psi_prime[Ncv + 1]); in solve_Scattering_State_Atom()
[all …]
H A Drpsp.c44 static double **r_psi_prime; variable
118 r_psi_prime = (double **) malloc ((npsp_states) * sizeof (double *)); in init_RelPsp()
123 r_psi_prime[p] = alloc_LogGrid (); in init_RelPsp()
283 r_psi, r_psi_prime, rho, rho_semicore, V_psp, in solve_RelPsp()
289 r_psi, r_psi_prime, rho, rho_semicore, V_psp, in solve_RelPsp()
302 while ((r_psi_prime[p][k] * r_psi_prime[p][k + 1] >= 0.0) in solve_RelPsp()
H A Dpsp1d.c48 static double **r_psi_prime; variable
167 r_psi_prime = (double **) malloc((npsp_states)*sizeof(double*)); in init_Psp()
172 r_psi_prime[p] = alloc_LogGrid(); in init_Psp()
502 dealloc_LogGrid(r_psi_prime[p]); in end_Psp()
506 free(r_psi_prime); in end_Psp()
538 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
546 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
555 r_hard_psi,r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
571 while ((r_psi_prime[p][k]*r_psi_prime[p][k+1] >= 0.0) && (k>=0)) in solve_Psp()
H A Dpsp.c47 static double **r_psi_prime; variable
147 r_psi_prime = (double **) malloc((npsp_states)*sizeof(double*)); in init_Psp()
152 r_psi_prime[p] = alloc_LogGrid(); in init_Psp()
400 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
407 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
415 r_hard_psi,r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
431 while ((r_psi_prime[p][k]*r_psi_prime[p][k+1] >= 0.0) && (k>=0)) in solve_Psp()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/
H A Datom.c43 static double **r_psi_prime; variable
148 r_psi_prime[i] = alloc_LogGrid(); in init_Atom()
211 r_psi_prime[i] = alloc_LogGrid(); in init_Atom()
249 dealloc_LogGrid(r_psi_prime[i]); in end_Atom()
259 free(r_psi_prime); in end_Atom()
383 r_psi_prime[i]); in solve_Atom()
529 while ((r_psi_prime[i][k] * r_psi_prime[i][k + 1] >= 0.0) && (k >= 0)) in solve_Atom()
562 r_psi[Ncv], r_psi_prime[Ncv]); in solve_Scattering_State_Atom()
584 r_psi_prime[Ncv + 1]); in solve_Scattering_State_Atom()
601 r_psi_prime[Ncv + 1]); in solve_Scattering_State_Atom()
[all …]
H A Drpsp.c44 static double **r_psi_prime; variable
118 r_psi_prime = (double **) malloc ((npsp_states) * sizeof (double *)); in init_RelPsp()
123 r_psi_prime[p] = alloc_LogGrid (); in init_RelPsp()
283 r_psi, r_psi_prime, rho, rho_semicore, V_psp, in solve_RelPsp()
289 r_psi, r_psi_prime, rho, rho_semicore, V_psp, in solve_RelPsp()
302 while ((r_psi_prime[p][k] * r_psi_prime[p][k + 1] >= 0.0) in solve_RelPsp()
H A Dpsp1d.c48 static double **r_psi_prime; variable
167 r_psi_prime = (double **) malloc((npsp_states)*sizeof(double*)); in init_Psp()
172 r_psi_prime[p] = alloc_LogGrid(); in init_Psp()
502 dealloc_LogGrid(r_psi_prime[p]); in end_Psp()
506 free(r_psi_prime); in end_Psp()
538 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
546 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
555 r_hard_psi,r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
571 while ((r_psi_prime[p][k]*r_psi_prime[p][k+1] >= 0.0) && (k>=0)) in solve_Psp()
H A Dpsp.c47 static double **r_psi_prime; variable
147 r_psi_prime = (double **) malloc((npsp_states)*sizeof(double*)); in init_Psp()
152 r_psi_prime[p] = alloc_LogGrid(); in init_Psp()
400 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
407 r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
415 r_hard_psi,r_psi,r_psi_prime,rho,rho_semicore,V_psp, in solve_Psp()
431 while ((r_psi_prime[p][k]*r_psi_prime[p][k+1] >= 0.0) && (k>=0)) in solve_Psp()