PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 12:23:42 +01:00
Code Releases Activity

fix print in CCSD

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-11-06 14:36:54 +01:00
parent 52c224416f
commit ac5955ab27
7 changed files with 25 additions and 24 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
input/methods
View File

@ -1,9 +1,9 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F F T F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
F F F F F F T F
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
@ -11,11 +11,11 @@
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F T F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F T F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F T F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

4
input/options
View File

@ -7,9 +7,9 @@
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.00367493 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.0 F F F F F 256 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn

2
mol/dinitrogen.xyz
View File

@ -1,4 +1,4 @@
2 2
Dinitrogen,^1 Sigma_g,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 0.55038998 N 0.00000000 0.00000000 0.55038998
N 0.00000000 0.00000000 -0.55038998 N 0.00000000 0.00000000 -0.55038998

4
mol/h2.xyz
View File

@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0. 0. 0.
H 0.0 0.0 0.7 H 0. 0. 0.740848

15
scripts/scan_H2.sh
View File

@ -3,17 +3,16 @@
MOL="H2" MOL="H2"
BASIS="cc-pvdz" BASIS="cc-pvdz"
R_START=1.0 R_START=1.0
R_END=2.4 R_END=2.0
DR=0.1 DR=0.1
for R in $(seq $R_START $DR $R_END) for R in $(seq $R_START $DR $R_END)
do do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL echo "2" > mol/${MOL}.xyz
echo " 2 1 1 0 0" >> examples/molecule.$MOL echo " " >> mol/${MOL}.xyz
echo "# Znuc x y z" >> examples/molecule.$MOL echo "H 0. 0. 0." >> mol/${MOL}.xyz
echo " H 0. 0. 0." >> examples/molecule.$MOL echo "H 0. 0. $(printf %f $R)" >> mol/${MOL}.xyz
echo " H 0. 0. $R" >> examples/molecule.$MOL ./GoDuck -x $MOL -b $BASIS -m 1 > ${MOL}_${BASIS}_$R.out
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out ### echo $R `./extract.sh ${MOL}_${BASIS}_$(printf %f $R).out | tail -4 | head -1`
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done done

8
src/CC/CCSD.f90
View File

@ -32,7 +32,8 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
integer :: nSCF integer :: nSCF
double precision :: Conv double precision :: Conv
double precision :: EcMP2 double precision :: EcMP2
double precision :: ECCSD,EcCCSD double precision :: ECCSD
double precision :: EcCCSD
double precision :: EcCCT double precision :: EcCCT
double precision,allocatable :: seHF(:) double precision,allocatable :: seHF(:)
@ -166,6 +167,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
Conv = 1d0 Conv = 1d0
nSCF = 0 nSCF = 0
ECCSD = ERHF
n_diis = 0 n_diis = 0
t1_diis(:,:) = 0d0 t1_diis(:,:) = 0d0
@ -262,7 +264,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
write(*,*)'----------------------------------------------------' write(*,*)'----------------------------------------------------'
write(*,*)' CCSD energy ' write(*,*)' CCSD energy '
write(*,*)'----------------------------------------------------' write(*,*)'----------------------------------------------------'
write(*,'(1X,A20,1X,F15.10)')' E(CCSD) = ',ECCSD write(*,'(1X,A20,1X,F15.10)')' E(CCSD) = ',ENuc+ECCSD
write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD) = ',EcCCSD write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD) = ',EcCCSD
write(*,*)'----------------------------------------------------' write(*,*)'----------------------------------------------------'
write(*,*) write(*,*)
@ -293,7 +295,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
write(*,*)'----------------------------------------------------' write(*,*)'----------------------------------------------------'
write(*,*)' CCSD(T) energy ' write(*,*)' CCSD(T) energy '
write(*,*)'----------------------------------------------------' write(*,*)'----------------------------------------------------'
write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ECCSD + EcCCT write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ENuc + ECCSD + EcCCT
write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD(T)) = ',EcCCSD + EcCCT write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD(T)) = ',EcCCSD + EcCCT
write(*,*)'----------------------------------------------------' write(*,*)'----------------------------------------------------'
write(*,*) write(*,*)

4
src/LR/linear_response_pp.f90
View File

@ -52,9 +52,9 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
! Solve the p-p eigenproblem ! ! Solve the p-p eigenproblem !
!-------------------------------------------------! !-------------------------------------------------!
! ! ! !
! | C -B | | X1 X2 | | w1 0 | | X1 X2 | ! ! | C B | | X1 X2 | | w1 0 | | X1 X2 | !
! | | | | = | | | | ! ! | | | | = | | | | !
! | Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 | ! ! | -Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 | !
! ! ! !
!-------------------------------------------------! !-------------------------------------------------!