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added README.rst in new_functionals
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docs/source/_static/dependencies_func.fig
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docs/source/_static/dependencies_func.fig
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#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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BIN
docs/source/_static/dependencies_func.pdf
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docs/source/_static/dependencies_func.pdf
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[new_exchange_functional]
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type: character*(32)
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doc: name of the exchange functional
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interface: ezfio, provider, ocaml
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default: short_range_LDA
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[new_correlation_functional]
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type: character*(32)
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doc: name of the correlation functional
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interface: ezfio, provider, ocaml
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default: short_range_LDA
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[new_HF_exchange]
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type: double precision
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doc: Percentage of HF exchange in the DFT model
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interface: ezfio,provider,ocaml
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default: 0.
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72
scripts/functionals/do_not_touch_func/README.rst
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scripts/functionals/do_not_touch_func/README.rst
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new_functionals
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===============
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This module allows to add new |DFT| or |RSDFT| functionals in the |QP|.
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It works as a **hub** between the *providers* that one can build in some external plugins and the main *providers*
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used by the various |DFT| or |RSDFT| programs.
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.. warning::
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This module is not tracked by GIT and therefore, the modifications performed on this module
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can be easily lost. Keep in mind this important fact in order not to loose your own work.
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A pictorial representation of the main dependencies can be seen here:
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.. image:: /_static/dependencies_func.pdf
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:align: center
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:width: 200px
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:alt: Summary of dependencies
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The main idea is the following:
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1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
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* Example:
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* In an **external plugin** named **fancy_functionals**, you create *e_c_new_fancy_func* for the energy and *pot_ao_alpha_new_func* for the alpha potential
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* If you want to be able to use the |DFT| programs already available in the |QP|, these *providers* must use the providers for the density defined in :ref:`module_density_for_dft` and :ref:`module_dft_utils_in_r`.
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2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
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* Example:
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* add **fancy_functionals** to the NEED file of **new_functionals**
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3. Change the file :file:`e_xc_new_func.irp.f` and :file:`pot_xc_new_func.irp.f` to set the value of your new providers to the providers defined in **new_functionals**
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* Example:
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* for the exchange/correlation energy
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.. code:: fortran
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BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
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&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
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implicit none
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BEGIN_DOC
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! energy_x_new_functional = define here your functional
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! energy_c_new_functional = define here your functional
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END_DOC
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energy_c_new_functional = e_c_new_fancy_func
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energy_x_new_functional = e_x_new_fancy_func
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END_PROVIDER
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4. Compile at the root of the |QP|
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* Example:
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.. code:: bash
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cd ${QP_ROOT}
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ninja
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5. When you want to execute a program with your new functional, just set the options :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` to "my_functional".
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BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
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&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
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implicit none
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BEGIN_DOC
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! energy_x_new_functional = define here your functional
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! energy_c_new_functional = define here your functional
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END_DOC
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energy_x_new_functional = 0.d0
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energy_c_new_functional = 0.d0
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if(trim(new_exchange_functional)=="your_new_keyword")then
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energy_x_new_functional = 0.d0 ! replace by your new provider
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else if(new_exchange_functional.EQ."None")then
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energy_x_new_functional = 0.d0 ! replace by your new provider
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'new_exchange_functional',new_exchange_functional
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stop
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endif
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if(trim(new_correlation_functional)=="your_new_keyword")then
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energy_c_new_functional = 0.d0 ! replace by your new provider
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else if(new_correlation_functional.EQ."None")then
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energy_c_new_functional = 0.d0 ! replace by your new provider
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else
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print*, 'Correlation functional required does not exist ...'
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print*,'new_correlation_functional',new_correlation_functional
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stop
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endif
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END_PROVIDER
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14
scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f
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scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f
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BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
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&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
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implicit none
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BEGIN_DOC
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! energy_x_new_functional = define here your functional
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! energy_c_new_functional = define here your functional
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END_DOC
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energy_x_new_functional = 0.d0 ! replace by your new provider
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energy_c_new_functional = 0.d0 ! replace by your new provider
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! define here your exchange/correlation potentials for alpha/beta electrons
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END_DOC
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potential_new_functional_x_alpha_ao = 0.d0
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potential_new_functional_c_alpha_ao = 0.d0
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potential_new_functional_x_beta_ao = 0.d0
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potential_new_functional_c_beta_ao = 0.d0
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if(trim(new_exchange_functional)=="your_new_keyword")then
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potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider
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potential_new_functional_x_beta_ao = 0.d0 ! replace by your new provider
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else if(new_exchange_functional.EQ."None")then
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potential_new_functional_x_alpha_ao = 0.d0
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potential_new_functional_x_beta_ao = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'new_exchange_functional',new_exchange_functional
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stop
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endif
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if(trim(new_correlation_functional)=="your_new_keyword")then
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potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider
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potential_new_functional_c_beta_ao = 0.d0 ! replace by your new provider
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else if(new_correlation_functional.EQ."None")then
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potential_new_functional_c_alpha_ao = 0.d0
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potential_new_functional_c_beta_ao = 0.d0
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else
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print*, 'Correlation functional required does not ecist ...'
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print*,'new_correlation_functional',new_correlation_functional
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stop
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endif
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END_PROVIDER
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18
scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f
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BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! define here your exchange/correlation potentials for alpha/beta electrons
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END_DOC
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potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider
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potential_new_functional_x_beta_ao = 0.d0 ! replace by your new provider
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potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider
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potential_new_functional_c_beta_ao = 0.d0 ! replace by your new provider
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END_PROVIDER
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