mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 03:37:08 +02:00
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
55 lines
1.7 KiB
Fortran
55 lines
1.7 KiB
Fortran
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BEGIN_PROVIDER [double precision, energy_x, (N_states)]
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&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
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implicit none
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BEGIN_DOC
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! correlation and exchange energies general providers.
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END_DOC
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if(trim(exchange_functional)=="short_range_LDA")then
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energy_x = energy_sr_x_LDA
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energy_x = energy_sr_x_LDA
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else if(exchange_functional.EQ."short_range_PBE")then
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energy_x = energy_sr_x_PBE
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energy_x = energy_sr_x_PBE
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else if(exchange_functional.EQ."PBE")then
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energy_x = energy_sr_x_PBE
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energy_x = energy_sr_x_PBE
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else if(exchange_functional.EQ."LDA")then
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energy_x = energy_sr_x_LDA
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energy_x = energy_sr_x_LDA
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else if(exchange_functional.EQ."None")then
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energy_x = 0.d0
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energy_x = 0.d0
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else if(exchange_functional.EQ."my_functional")then
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energy_x = energy_x_new_functional
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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if(trim(correlation_functional)=="short_range_LDA")then
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energy_c = energy_sr_c_LDA
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energy_c = energy_sr_c_LDA
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else if(correlation_functional.EQ."short_range_PBE")then
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energy_c = energy_sr_c_PBE
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energy_c = energy_sr_c_PBE
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else if(correlation_functional.EQ."PBE")then
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energy_c = energy_sr_c_PBE
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energy_c = energy_sr_c_PBE
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else if(correlation_functional.EQ."LDA")then
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energy_c = energy_sr_c_LDA
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energy_c = energy_sr_c_LDA
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else if(correlation_functional.EQ."None")then
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energy_c = 0.d0
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energy_c = 0.d0
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else if(correlation_functional.EQ."my_functional")then
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energy_c = energy_c_new_functional
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else
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print*, 'Correlation functional required does not ecist ...'
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print*,'correlation_functional',correlation_functional
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stop
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endif
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END_PROVIDER
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