PTEROSOR/QuAcK
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sph ready

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This commit is contained in:
Pierre-Francois Loos 2019-04-24 15:33:04 +02:00
parent 042d6ac8ff
commit a03e011301
12 changed files with 226 additions and 33 deletions
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86
extract_sph.sh Executable file
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@ -0,0 +1,86 @@
#! /bin/bash
for i in *.out
do
echo
echo '***********************'
echo '*** ' $i ' ***'
echo '***********************'
echo
echo
echo '--- HF information ---'
echo
grep "Hartree-Fock energy" $i
grep "HF HOMO energy (eV):" $i
grep "HF LUMO energy (eV):" $i
grep "HF HOMO-LUMO gap (eV):" $i
echo
echo '--- WFT information ---'
echo
grep "Ec(MP2) =" $i
grep "Ec(CCSD) =" $i
grep "Ec(CCSD(T)) =" $i
echo
echo '--- CIS excitation energy (singlet & triplet) ---'
echo
grep "| 1 |" $i | head -1 | cut -f4 -d"|"
grep "| 1 |" $i | head -2 | cut -f4 -d"|" | tail -1
echo
echo '--- TDHF excitation energy (singlet & triplet) ---'
echo
grep "| 1 |" $i | head -3 | cut -f4 -d"|" | tail -1
grep "| 1 |" $i | head -4 | cut -f4 -d"|" | tail -1
echo
echo '--- GF2 information ---'
echo
grep "GF2 HOMO energy (eV):" $i | tail -1
grep "GF2 LUMO energy (eV):" $i | tail -1
grep "GF2 HOMO-LUMO gap (eV):" $i | tail -1
echo
echo '--- G0W0 information ---'
echo
grep "G0W0 HOMO energy (eV):" $i
grep "G0W0 LUMO energy (eV):" $i
grep "G0W0 HOMO-LUMO gap (eV):" $i
grep "G0W0 RPA total energy =" $i
grep "G0W0 GM total energy =" $i
echo
echo '--- BSE@G0W0 excitation energy (singlet & triplet) ---'
echo
grep "| 1 |" $i | head -6 | cut -f4 -d"|" | tail -1
grep "| 1 |" $i | head -7 | cut -f4 -d"|" | tail -1
echo
echo '--- evGW information ---'
echo
grep "evGW HOMO energy (eV):" $i | tail -1
grep "evGW LUMO energy (eV):" $i | tail -1
grep "evGW HOMO-LUMO gap (eV):" $i | tail -1
grep "evGW RPA total energy =" $i | tail -1
grep "evGW GM total energy =" $i | tail -1
echo
echo '--- BSE@evGW excitation energy (singlet & triplet) ---'
echo
grep "| 1 |" $i | tail -2 | head -1 | cut -f4 -d"|"
grep "| 1 |" $i | tail -1 | cut -f4 -d"|"
echo
echo '*** DONE ***'
echo
done

58
input/basis
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@ -1,9 +1,51 @@
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
1 25
S 1 1.00
0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

10
input/methods
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@ -1,14 +1,14 @@
# RHF UHF MOM
T F F
# MP2 MP3 MP2-F12
T F F
F F F
# CCD CCSD CCSD(T)
T F F
F T T
# CIS TDHF ADC
F F F
T T F
# GF2 GF3
F F
T F
# G0W0 evGW qsGW
F F F
T T F
# MCMP2
F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
1 4 4 0 0
# Znuc x y z
He 0.0 0.0 0.0
X 0.0 0.0 0.0

4
input/options
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@ -5,10 +5,10 @@
# CC: maxSCF thresh DIIS n_diis
64 0.00001 F 1
# CIS/TDHF: singlet triplet
T F
T T
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 5 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
64 0.00001 T 5 F F F F F F F
64 0.00001 T 5 F F T F F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

39
run_sph.sh Executable file
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@ -0,0 +1,39 @@
#! /bin/bash
Lmax=2
Mmax=4
rs=$1
if [ $# != 1 ]
then
echo "Please, specify rs value"
else
echo "------------------------"
echo "Maxmium L value = " $Lmax
echo "Maxmium M value = " $Mmax
echo "------------------------"
echo
for (( L=0 ; L<=$Lmax ; L++ )) ; do
ne=$(bc -l <<< "(2*($L+1)*($L+1))")
echo
echo "------------------------"
echo "Number of electrons = " $ne
echo "------------------------"
echo
for (( M=$L+1 ; M<=$Mmax ; M++ )) ; do
nb=$(bc -l <<< "(($M+1)*($M+1))")
echo "Number of basis functions = " $nb
echo -e "# rs \n" $rs > input/sph
./GoSph $ne $M > Sph_${ne}_${M}.out
done
done
fi

13
src/QuAcK/CCSD.f90
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@ -136,7 +136,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
call form_tau(nO,nV,t1,t2,tau)
EcMP2 = 0.5d0*dot_product(pack(OOVV,.true.),pack(tau,.true.))
write(*,'(1X,A10,1X,F10.6)') 'Ec(MP2) = ',EcMP2
write(*,'(1X,A20,1X,F10.6)') 'Ec(MP2) = ',EcMP2
! Initialization
@ -223,6 +223,15 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
end if
write(*,*)
write(*,*)'----------------------------------------------------'
write(*,*)' CCSD energy '
write(*,*)'----------------------------------------------------'
write(*,'(1X,A20,1X,F15.10)')' E(CCSD) = ',ECCSD
write(*,'(1X,A20,1X,F10.6)') ' Ec(CCSD) = ',EcCCSD
write(*,*)'----------------------------------------------------'
write(*,*)
! Deallocate memory
deallocate(hvv,hoo,hvo, &
@ -247,7 +256,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
write(*,*)
write(*,*)'----------------------------------------------------'
write(*,*)' CCSDT(T) energy '
write(*,*)' CCSD(T) energy '
write(*,*)'----------------------------------------------------'
write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ECCSD + EcCCT
write(*,'(1X,A20,1X,F10.6)') ' Ec(CCSD(T)) = ',EcCCSD + EcCCT

10
src/QuAcK/GF2.f90
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@ -16,7 +16,9 @@ subroutine GF2(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
! Local variables
integer :: nSCF,n_diis
double precision :: eps,Conv
double precision :: eps
double precision :: Conv
double precision :: rcond
double precision,allocatable :: eGF2(:),eOld(:),Bpp(:,:,:),error_diis(:,:),e_diis(:,:)
integer :: i,j,a,b,p,q
@ -99,7 +101,11 @@ subroutine GF2(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2)
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2)
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
eOld = eGF2

11
src/QuAcK/GF2_diag.f90
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@ -15,8 +15,11 @@ subroutine GF2_diag(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
! Local variables
integer :: nSCF,n_diis
double precision :: eps,Conv
integer :: nSCF
integer :: n_diis
double precision :: eps
double precision :: Conv
double precision :: rcond
double precision,allocatable :: eGF2(:),eOld(:),Bpp(:,:),error_diis(:,:),e_diis(:,:)
integer :: i,j,a,b,p
@ -92,7 +95,9 @@ subroutine GF2_diag(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2)
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2)
if(abs(rcond) < 1d-15) n_diis = 0
eOld = eGF2

8
src/QuAcK/GF3_diag.f90
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@ -14,8 +14,10 @@
! Local variables
integer :: nSCF,n_diis
integer :: nSCF
integer :: n_diis
double precision :: eps,eps1,eps2,Conv
double precision :: rcond
double precision,allocatable :: Sig2(:),SigInf(:),Sig3(:),eGF3(:),eOld(:)
double precision,allocatable :: App(:,:),Bpp(:,:),Cpp(:,:),Dpp(:,:)
double precision,allocatable :: Z(:),X2h1p(:),X1h2p(:),Sig2h1p(:),Sig1h2p(:)
@ -454,7 +456,9 @@
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(nBas,nBas,n_diis,error_diis,e_diis,eGF3-eOld,eGF3)
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF3-eOld,eGF3)
if(abs(rcond) < 1d-15) n_diis = 0
! Store result for next iteration

4
src/QuAcK/QuAcK.f90
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@ -224,7 +224,9 @@ program QuAcK
! AO to MO integral transform for post-HF methods
!------------------------------------------------------------------------
call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
! call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
ERI_MO_basis = ERI_AO_basis
print*,'!!! MO = AO !!!'
!------------------------------------------------------------------------
! Compute MP2 energy

12
src/utils/read_integrals.f90
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@ -15,7 +15,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
integer :: nEl(nspin)
integer :: mu,nu,la,si
double precision :: Ov,Kin,Nuc,ERI
double precision :: rs
double precision :: rs,R
! Output variables
@ -29,10 +29,10 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
read(1,*)
read(1,*) rs
! rs = sqrt(dble(sum(nEl(:))))/2d0*rs
rs = 1d0
R = sqrt(dble(sum(nEl(:))))/2d0*rs
! R = 1d0
print*, 'Scaling integrals by ',rs
print*, 'Scaling integrals by ',R
open(unit=8 ,file='int/Ov.dat')
open(unit=9 ,file='int/Kin.dat')
@ -53,7 +53,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
T = 0d0
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Kin/rs**2
T(mu,nu) = Kin/R**2
enddo
9 close(unit=9)
@ -76,7 +76,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
do
read(11,*,end=11) mu,nu,la,si,ERI
ERI = ERI/rs
ERI = ERI/R
! <12|34>
G(mu,nu,la,si) = ERI
! <32|14>