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49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
70 lines
3.3 KiB
Plaintext
70 lines
3.3 KiB
Plaintext
#FIG 3.2 Produced by xfig version 3.2.5c
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Landscape
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Center
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Metric
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A4
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100.00
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Single
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-2
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1200 2
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5 1 1 2 1 7 50 -1 -1 4.000 0 1 1 0 13522.825 11604.101 13950 13050 15030 11565 13815 10125
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9 0 4.00 120.00 180.00
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5 1 1 2 1 7 50 -1 -1 4.000 0 0 1 0 12568.409 3969.773 9360 9990 8010 9045 6975 7875
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9 0 2.00 90.00 180.00
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6 3375 8730 7650 11070
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2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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7605 11025 3420 11025 3420 8775 7605 8775 7605 11025
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4 0 0 50 -1 0 12 0.0000 4 135 720 3825 10485 etc ... \001
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4 0 0 50 -1 0 12 0.0000 4 165 2430 3825 10080 potential_sr_x_alpha_ao_LDA\001
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4 0 0 50 -1 0 12 0.0000 4 165 2610 3825 9675 energy_x_LDA, energy_sr_c_PBE\001
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4 0 1 50 -1 0 20 0.0000 4 165 2700 3465 9135 providers from dft_utils_one_e\001
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-6
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2 1 1 2 1 7 50 -1 -1 4.000 0 0 -1 1 0 2
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9 0 2.00 90.00 180.00
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5310 3555 5310 2790
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2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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7515 2745 3015 2745 3015 720 7515 720 7515 2745
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2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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7155 5535 3420 5535 3420 3645 7155 3645 7155 5535
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2 1 1 2 1 7 50 -1 -1 4.000 0 0 -1 1 0 2
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9 0 2.00 90.00 180.00
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5175 6165 5175 5400
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2 4 1 2 4 7 50 -1 -1 6.000 0 0 7 0 0 5
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7380 7650 3645 7650 3645 6255 7380 6255 7380 7650
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2 1 1 2 1 7 50 -1 -1 4.000 0 0 -1 1 0 2
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9 0 2.00 90.00 180.00
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5355 8640 5355 7695
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2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
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8820 11295 14850 11295 14850 14625 8820 14625 8820 11295
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2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
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2790 0 8190 0 8190 11475 2790 11475 2790 0
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2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
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8640 8100 14355 8100 14355 11160 8640 11160 8640 8100
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2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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13815 13950 9630 13950 9630 11700 13815 11700 13815 13950
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2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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13680 11070 9495 11070 9495 8820 13680 8820 13680 11070
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4 0 1 50 -1 0 20 0.0000 4 165 2160 3690 4005 providers from dft_one_e\001
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4 0 0 50 -1 0 12 0.0000 4 150 540 3465 1485 ks_scf\001
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4 0 0 50 -1 0 12 0.0000 4 150 810 3465 1935 rs_ks_scf\001
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4 0 0 50 -1 0 12 0.0000 4 165 2790 3465 2340 rsdft_cipsi, rsdft_ecmd etc ...\001
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4 0 1 50 -1 0 20 0.0000 4 165 2070 3735 1035 DFT programs or plugins\001
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4 0 0 50 -1 0 12 0.0000 4 165 3690 3825 4545 potential_x_alpha_ao, potential_x_beta_ao\001
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4 0 0 50 -1 0 12 0.0000 4 135 720 3825 5355 etc ... \001
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4 0 0 50 -1 0 12 0.0000 4 120 1620 3825 4950 energy_x, energy_c\001
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4 0 1 50 -1 0 20 0.0000 4 165 2250 3780 6570 options from dft_keywords\001
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4 0 0 50 -1 0 12 0.0000 4 165 1710 3870 6885 exchange_functional\001
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4 0 0 50 -1 0 12 0.0000 4 150 1980 3870 7245 correlation_functional\001
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4 0 15 50 -1 0 20 0.0000 4 150 1980 3645 315 Core modules of the QP\001
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4 0 15 50 -1 0 20 0.0000 4 165 2700 10260 8505 link beetween core and plugins\001
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4 0 0 50 -1 0 12 0.0000 4 165 1890 9765 12960 pot_ao_alpha_new_func\001
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4 0 1 50 -1 0 20 0.0000 4 165 3060 9720 12105 providers from "fancy_functionals"\001
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4 0 0 50 -1 0 12 0.0000 4 135 720 10035 13410 etc ... \001
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4 0 0 50 -1 0 12 0.0000 4 165 3330 9765 12600 e_c_new_fancy_func,e_x_new_fancy_func\001
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4 0 0 50 -1 0 12 0.0000 4 165 2070 9900 9720 energy_c_new_functional\001
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4 0 0 50 -1 0 12 0.0000 4 135 720 9900 10530 etc ... \001
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4 0 0 50 -1 0 12 0.0000 4 165 3060 9900 10125 potential_new_functional_x_beta_ao\001
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4 0 1 50 -1 0 20 0.0000 4 165 2700 9585 9225 providers from new_functionals\001
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4 0 15 50 -1 0 20 0.0000 4 165 1440 10485 11520 External plugins\001
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4 0 1 50 -1 0 12 0.0000 4 165 3600 14670 10530 add "fancy_functionals" to the NEED file\001
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