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Merged
jacharrym merged 2 commits into from
Jun 29, 2026
Merged

Chaos control #175

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590ef0a
Damping the diagonal correction for CISD
jacharrym Jun 25, 2026
d500eff
Fixed bug for time
jacharrym Jun 27, 2026
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35 changes: 28 additions & 7 deletions src/CI/CImod.f90
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Expand Up @@ -337,12 +337,22 @@ subroutine CImod_run()

end select

ecorr = CIcore_instance%eigenValues%values(1) - HartreeFock_instance%totalEnergy
CIcore_instance%groundStateEnergies%values(i) = CIcore_instance%eigenValues%values(1)
CIcore_instance%DDCISDTiming%values(i) = timeB - timeA
CIcore_instance%groundStateEnergies%values(i) = CIcore_instance%eigenValues%values(1)

write (6, "(T2,I2, F25.12, F25.12, F25.12, F16.4 )") i - 1, CIcore_instance%groundStateEnergies%values(i), ecorr, &
(CIcore_instance%groundStateEnergies%values(i - 1) - CIcore_instance%groundStateEnergies%values(i)), timeB - timeA
!! current correlation energy
if ( i == 2 ) then
ecorr = CIcore_instance%groundStateEnergies%values(i) - HartreeFock_instance%totalEnergy
else
!! damped correlation energy
ecorr = (1.0_8 - 0.5_8 ) * ( CIcore_instance%groundStateEnergies%values(i) - HartreeFock_instance%totalEnergy ) + &
( 0.5_8 ) * ( CIcore_instance%groundStateEnergies%values(i-1) - HartreeFock_instance%totalEnergy )
endif

write (6, "(T2,I2, F25.12, F25.12, F25.12, F16.4 )") i - 1, CIcore_instance%groundStateEnergies%values(i), &
ecorr, &
(CIcore_instance%groundStateEnergies%values(i - 1) - CIcore_instance%groundStateEnergies%values(i)), &
timeB - timeA

!! Restart ci matrix diagonalization from previous eigenvectors
CONTROL_instance%CI_LOAD_EIGENVECTOR = .True.
Expand All @@ -356,9 +366,20 @@ subroutine CImod_run()
write (6, "(T2,A42 )") " ITERATIVE DIAGONAL DRESSED CONVERGENCE "
write (6, "(T2,A95 )") "Iter Ground-State Energy Correlation Energy Energy Diff. Time(s) "
do i = 2, 31
write (6,"(T2,I2, F25.12, F25.12, F25.12, F16.4 )") i-1, CIcore_instance%groundStateEnergies%values(i), ecorr, &
(CIcore_instance%groundStateEnergies%values(i-1) - CIcore_instance%groundStateEnergies%values(i)), &
CIcore_instance%DDCISDTiming%values(i)

!! current correlation energy
if ( i == 2 ) then
ecorr = CIcore_instance%groundStateEnergies%values(i) - HartreeFock_instance%totalEnergy
else
!! damped correlation energy
ecorr = (1.0_8 - 0.5_8 ) * ( CIcore_instance%groundStateEnergies%values(i) - HartreeFock_instance%totalEnergy ) + &
( 0.5_8 ) * ( CIcore_instance%groundStateEnergies%values(i-1) - HartreeFock_instance%totalEnergy )
endif

write (6,"(T2,I2, F25.12, F25.12, F25.12, F16.4 )") i-1, CIcore_instance%groundStateEnergies%values(i), &
ecorr, &
(CIcore_instance%groundStateEnergies%values(i-1) - CIcore_instance%groundStateEnergies%values(i)), &
CIcore_instance%DDCISDTiming%values(i)

if (abs(CIcore_instance%groundStateEnergies%values(i - 1) - CIcore_instance%groundStateEnergies%values(i)) <= 1e-6) exit
end do
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2 changes: 1 addition & 1 deletion src/Core/Matrix.f90
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Expand Up @@ -402,7 +402,7 @@ subroutine Matrix_randomElementsConstructor(this, rows, cols, symmetric)
real(8) :: value
integer :: j
integer :: i ! Counts random numbers
integer(4) :: timeArray(3) ! Holds the hour, minute, and second
integer(4) :: timeArray(8) ! Holds the hour (5), minute (6), and seconds (7)
logical :: symmetricTmp

if (allocated(this%values)) deallocate (this%values)
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2 changes: 1 addition & 1 deletion test/H-e+H-.DD-CISD.py
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Expand Up @@ -7,7 +7,7 @@
def setReferenceValues():
refValues = {
"HF energy" : [-1.165428966723,1E-8],
"CISD energy" : [-1.284366244580,1E-7],
"CISD energy" : [-1.284365847066,1E-7],
}
return refValues

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