PTEROSOR/QuAcK
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This commit is contained in:
Mauricio Rodriguez-Mayorga 2025-01-25 23:15:59 +01:00
parent 251ff8fdfe
commit 12044b800d
3 changed files with 7 additions and 5 deletions
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2
PyDuck.py
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@ -1,4 +1,4 @@
#!/usr/bin/env python
#!/usr/bin/env python3
import os, sys
import argparse

2
src/QuAcK/QuAcK.f90
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@ -108,7 +108,7 @@ program QuAcK
!------------------!
call read_methods(working_dir, &
doRHF,doUHF,doGHF,doROHF, &
doRHF,doUHF,doGHF,doROHF,doHFB, &
doMP2,doMP3, &
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD, &

8
src/QuAcK/read_methods.f90
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@ -1,5 +1,5 @@
subroutine read_methods(working_dir, &
doRHF,doUHF,doGHF,doROHF, &
doRHF,doUHF,doGHF,doROHF,doHFB, &
doMP2,doMP3, &
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
@ -22,7 +22,7 @@ subroutine read_methods(working_dir, &
! Output variables
logical,intent(out) :: doRHF,doUHF,doGHF,doROHF
logical,intent(out) :: doRHF,doUHF,doGHF,doROHF,doHFB
logical,intent(out) :: doMP2,doMP3
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
@ -58,13 +58,15 @@ subroutine read_methods(working_dir, &
doUHF = .false.
doGHF = .false.
doROHF = .false.
doHFB = .false.
read(1,*)
read(1,*) ans1,ans2,ans3,ans4
read(1,*) ans1,ans2,ans3,ans4,ans5
if(ans1 == 'T') doRHF = .true.
if(ans2 == 'T') doUHF = .true.
if(ans3 == 'T') doGHF = .true.
if(ans4 == 'T') doROHF = .true.
if(ans5 == 'T') doHFB = .true.
! Read MPn methods