LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

fixed bug in HF_exchange

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/dft_one_e/e_xc_general.irp.f
View File

@ -15,7 +15,7 @@ prefix = ""
for f in functionals: for f in functionals:
print """ print """
%sif (trim(exchange_functional) == '%s') then %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 " prefix = "else "
print """ print """
else else

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

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