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fixed bug in HF_exchange

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This commit is contained in:
Emmanuel Giner LCT 2019-09-26 17:03:47 +02:00
parent c8cd161162
commit bfe52ed56f
2 changed files with 3 additions and 3 deletions
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2
src/dft_one_e/e_xc_general.irp.f
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@ -15,7 +15,7 @@ prefix = ""
for f in functionals:
print """
%sif (trim(exchange_functional) == '%s') then
energy_x = energy_x_%s"""%(prefix, f, f)
energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f)
prefix = "else "
print """
else

4
src/dft_one_e/pot_general.irp.f
View File

@ -17,8 +17,8 @@ prefix = ""
for f in functionals:
print """
%sif (trim(exchange_functional) == '%s') then
potential_x_alpha_ao = potential_x_alpha_ao_%s
potential_x_beta_ao = potential_x_beta_ao_%s"""%(prefix, f, f, f)
potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f)
prefix = "else "
print """
else