| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/paw_atom/ |
| H A D | paw_atom.c | 29 static double Total_E; variable
174 Total_E = E_kin + E_ion + E_Hartree in paw_solve_atom()
179 printf("total energy = %f\n", Total_E); in paw_solve_atom()
229 fprintf(fp,"\nTotal E = %12.6f\n",Total_E); in paw_print_atom()
251 return Total_E; in paw_get_atom_total_energy()
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/paw_atom/ |
| H A D | paw_atom.c | 29 static double Total_E; variable
174 Total_E = E_kin + E_ion + E_Hartree in paw_solve_atom()
179 printf("total energy = %f\n", Total_E); in paw_solve_atom()
229 fprintf(fp,"\nTotal E = %12.6f\n",Total_E); in paw_print_atom()
251 return Total_E; in paw_get_atom_total_energy()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/ |
| H A D | rpsp.c | 40 static double Total_E, variable
284 &Total_E, in solve_RelPsp()
290 &Total_E, in solve_RelPsp()
382 fprintf (fp, "\nTotal E = %le\n", Total_E); in print_RelPsp()
449 return Total_E; in E_RelPsp()
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| H A D | psp.c | 39 static double Total_E, variable
401 &Total_E, in solve_Psp()
408 &Total_E, in solve_Psp()
417 &Total_E, in solve_Psp()
510 fprintf(fp,"\nTotal E = %le\n",Total_E);
558 return Total_E; in E_Psp()
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| H A D | atom.c | 39 static double Total_E, variable
482 Total_E = 0.0; in solve_Atom()
485 Total_E += fill[i] * eigenvalue[i]; in solve_Atom()
488 Total_E += E_Hartree - P_Hartree in solve_Atom()
699 fprintf (fp, "\nTotal E = %le\n", Total_E); in print_Atom()
738 return Total_E; in E_Atom()
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| H A D | psp1d.c | 40 static double Total_E, variable
539 &Total_E, in solve_Psp()
547 &Total_E, in solve_Psp()
557 &Total_E, in solve_Psp()
657 fprintf(fp,"\nTotal E = %le\n",Total_E);
715 return Total_E; in E_Psp()
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/ |
| H A D | rpsp.c | 40 static double Total_E, variable
284 &Total_E, in solve_RelPsp()
290 &Total_E, in solve_RelPsp()
382 fprintf (fp, "\nTotal E = %le\n", Total_E); in print_RelPsp()
449 return Total_E; in E_RelPsp()
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| H A D | psp.c | 39 static double Total_E, variable
401 &Total_E, in solve_Psp()
408 &Total_E, in solve_Psp()
417 &Total_E, in solve_Psp()
510 fprintf(fp,"\nTotal E = %le\n",Total_E);
558 return Total_E; in E_Psp()
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| H A D | atom.c | 39 static double Total_E, variable
482 Total_E = 0.0; in solve_Atom()
485 Total_E += fill[i] * eigenvalue[i]; in solve_Atom()
488 Total_E += E_Hartree - P_Hartree in solve_Atom()
699 fprintf (fp, "\nTotal E = %le\n", Total_E); in print_Atom()
738 return Total_E; in E_Atom()
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| H A D | psp1d.c | 40 static double Total_E, variable
539 &Total_E, in solve_Psp()
547 &Total_E, in solve_Psp()
557 &Total_E, in solve_Psp()
657 fprintf(fp,"\nTotal E = %le\n",Total_E);
715 return Total_E; in E_Psp()
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