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cleanup QuAcK main module

This commit is contained in:
Pierre-Francois Loos 2023-07-29 09:24:55 +02:00
parent 54adecd2a5
commit 6c4c526995
4 changed files with 95 additions and 107 deletions
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6
input/methods
View File

@ -11,9 +11,9 @@
# phRPA* phRPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
T F F F F
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F
F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
F F F F T F
# * unrestricted version available

2
input/options
View File

@ -11,7 +11,7 @@
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 T 0.0 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F
256 0.00001 T 5 T 0.1 T F
# ACFDT: AC Kx XBS
F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA

4
src/GT/GTeh_excitation_density.f90
View File

@ -54,9 +54,9 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,j,b,q)*Y(jb,m) + ERI(p,b,j,q)*X(jb,m)
rhoR(p,q,m,1) = rhoR(p,q,m,1) &
+ (2d0*ERI(b,p,q,j) - ERI(b,p,j,q))*X(jb,m) + (2d0*ERI(j,p,q,b) - ERI(j,p,b,q))*Y(jb,m)
+ (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y(jb,m)
rhoR(p,q,m,2) = rhoR(p,q,m,2) &
+ (2d0*ERI(b,p,q,j) - ERI(b,p,j,q))*Y(jb,m) + (2d0*ERI(j,p,q,b) - ERI(j,p,b,q))*X(jb,m)
+ (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X(jb,m)
enddo
enddo

190
src/QuAcK/QuAcK.f90
View File

@ -47,8 +47,6 @@ program QuAcK
double precision,allocatable :: ERI_AO(:,:,:,:)
double precision,allocatable :: ERI_MO(:,:,:,:)
integer :: ixyz
integer :: bra1,bra2
integer :: ket1,ket2
double precision,allocatable :: ERI_MO_aaaa(:,:,:,:)
double precision,allocatable :: ERI_MO_aabb(:,:,:,:)
double precision,allocatable :: ERI_MO_bbbb(:,:,:,:)
@ -101,7 +99,9 @@ program QuAcK
logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
! Hello World
!-------------!
! Hello World !
!-------------!
write(*,*)
write(*,*) '******************************************************************************************'
@ -113,11 +113,15 @@ program QuAcK
write(*,*) '******************************************************************************************'
write(*,*)
! Spherium calculation?
!-----------------------!
! Starting QuAcK timing !
!-----------------------!
call wall_time(start_QuAcK)
! Which calculations do you want to do?
!------------------!
! Method selection !
!------------------!
call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
doMP2,doMP3, &
@ -132,7 +136,9 @@ program QuAcK
doG0T0pp,doevGTpp,doqsGTpp, &
doG0T0eh,doevGTeh,doqsGTeh)
! Read options for methods
!--------------------------!
! Read options for methods !
!--------------------------!
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
regMP, &
@ -144,19 +150,18 @@ program QuAcK
doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
!------------------------------------------------------------------------
! Read input information
!------------------------------------------------------------------------
! Read number of atoms, number of electrons of the system
! nC = number of core orbitals
! nO = number of occupied orbitals
! nV = number of virtual orbitals (see below)
! nR = number of Rydberg orbitals
! nBas = number of basis functions (see below)
! = nO + nV
! nS = number of single excitation
! = nO*nV
!------------------------------------------------!
! Read input information !
!------------------------------------------------!
! nC = number of core orbitals !
! nO = number of occupied orbitals !
! nV = number of virtual orbitals (see below) !
! nR = number of Rydberg orbitals !
! nBas = number of basis functions (see below) !
! = nO + nV !
! nS = number of single excitation !
! = nO*nV !
!------------------------------------------------!
call read_molecule(nNuc,nEl,nO,nC,nR)
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
@ -165,16 +170,16 @@ program QuAcK
call read_geometry(nNuc,ZNuc,rNuc,ENuc)
!------------------------------------------------------------------------
! Read basis set information from PySCF
!------------------------------------------------------------------------
!---------------------------------------!
! Read basis set information from PySCF !
!---------------------------------------!
call read_basis_pyscf (nBas,nO,nV)
nS(:) = (nO(:) - nC(:))*(nV(:) - nR(:))
!------------------------------------------------------------------------
! Read one- and two-electron integrals
!------------------------------------------------------------------------
!--------------------------------------!
! Read one- and two-electron integrals !
!--------------------------------------!
! Memory allocation for one- and two-electron integrals
@ -200,9 +205,9 @@ program QuAcK
call orthogonalization_matrix(ortho_type,nBas,S,X)
!------------------------------------------------------------------------
! Hartree-Fock module
!------------------------------------------------------------------------
!---------------------!
! Hartree-Fock module !
!---------------------!
doHF = doRHF .or. doUHF .or. doRMOM .or. doUMOM
@ -220,23 +225,23 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Kohn-Sham module
!------------------------------------------------------------------------
!------------------!
! Kohn-Sham module !
!------------------!
if(doKS) then
! Switch on the unrestricted flag
unrestricted = .true.
call cpu_time(start_KS)
call wall_time(start_KS)
write(*,*)
write(*,*) 'KS module has been disabled for now! Sorry.'
write(*,*)
! call eDFT(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc)
call cpu_time(end_KS)
call wall_time(end_KS)
t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for KS = ',t_KS,' seconds'
@ -244,9 +249,9 @@ program QuAcK
end if
!------------------------------------------------------------------------
! AO to MO integral transform for post-HF methods
!------------------------------------------------------------------------
!----------------------------------!
! AO to MO integral transformation !
!----------------------------------!
call wall_time(start_AOtoMO)
@ -272,34 +277,21 @@ program QuAcK
! 4-index transform for (aa|aa) block
bra1 = 1
bra2 = 1
ket1 = 1
ket2 = 1
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_aaaa)
call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO_aaaa)
! 4-index transform for (aa|bb) block
bra1 = 1
bra2 = 1
ket1 = 2
ket2 = 2
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_aabb)
call AOtoMO_integral_transform(1,1,2,2,nBas,cHF,ERI_AO,ERI_MO_aabb)
! 4-index transform for (bb|bb) block
bra1 = 2
bra2 = 2
ket1 = 2
ket2 = 2
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_bbbb)
call AOtoMO_integral_transform(2,2,2,2,nBas,cHF,ERI_AO,ERI_MO_bbbb)
else
! Memory allocation
allocate(ERI_MO(nBas,nBas,nBas,nBas))
allocate(F_MO(nBas,nBas))
allocate(ERI_MO(nBas,nBas,nBas,nBas),F_MO(nBas,nBas))
! Read and transform dipole-related integrals
@ -310,11 +302,7 @@ program QuAcK
! 4-index transform
bra1 = 1
bra2 = 1
ket1 = 1
ket2 = 1
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO)
call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO)
F_MO(:,:) = F_AO(:,:)
call AOtoMO_transform(nBas,cHF,F_MO)
@ -327,19 +315,19 @@ program QuAcK
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds'
write(*,*)
!------------------------------------------------------------------------
! Stability analysis of HF solution
!------------------------------------------------------------------------
!-----------------------------------!
! Stability analysis of HF solution !
!-----------------------------------!
if(dostab) then
call cpu_time(start_stab)
call wall_time(start_stab)
if(unrestricted) then
call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb)
else
call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
end if
call cpu_time(end_stab)
call wall_time(end_stab)
t_stab = end_stab - start_stab
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
@ -347,17 +335,17 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Moller-Plesset module
!------------------------------------------------------------------------
!-----------------------!
! Moller-Plesset module !
!-----------------------!
doMP = doMP2 .or. doMP3
if(doMP) then
call cpu_time(start_MP)
call wall_time(start_MP)
call MP(doMP2,doMP3,unrestricted,regMP,nBas,nC,nO,nV,nR,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EHF,epsHF)
call cpu_time(end_MP)
call wall_time(end_MP)
t_MP = end_MP - start_MP
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
@ -365,19 +353,19 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Coupled-cluster module
!------------------------------------------------------------------------
!------------------------!
! Coupled-cluster module !
!------------------------!
doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT .or. &
dodrCCD .or. dorCCD .or. docrCCD .or. dolCCD
if(doCC) then
call cpu_time(start_CC)
call wall_time(start_CC)
call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC)
call wall_time(end_CC)
t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
@ -385,19 +373,19 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Configuration interaction module
!------------------------------------------------------------------------
!----------------------------------!
! Configuration interaction module !
!----------------------------------!
doCI = doCIS .or. doCID .or. doCISD .or. doFCI
if(doCI) then
call cpu_time(start_CI)
call wall_time(start_CI)
call CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, &
nBas,nC,nO,nV,nR,nS,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
epsHF,EHF,cHF,S,F_MO)
call cpu_time(end_CI)
call wall_time(end_CI)
t_CI = end_CI - start_CI
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CI = ',t_CI,' seconds'
@ -405,20 +393,20 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Random-phase approximation module
!------------------------------------------------------------------------
!-----------------------------------!
! Random-phase approximation module !
!-----------------------------------!
doRPA = dophRPA .or. dophRPAx .or. docrRPA .or. doppRPA
if(doRPA) then
call cpu_time(start_RPA)
call wall_time(start_RPA)
call RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, &
TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_MO,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
call cpu_time(end_RPA)
call wall_time(end_RPA)
t_RPA = end_RPA - start_RPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
@ -426,20 +414,20 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Green's function module
!------------------------------------------------------------------------
!-------------------------!
! Green's function module !
!-------------------------!
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doG0F3 .or. doevGF3
if(doGF) then
call cpu_time(start_GF)
call wall_time(start_GF)
call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renormGF,maxSCF_GF,thresh_GF,max_diis_GF, &
dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
call cpu_time(end_GF)
call wall_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
@ -447,21 +435,21 @@ program QuAcK
end if
!------------------------------------------------------------------------
! GW module
!------------------------------------------------------------------------
!-----------!
! GW module !
!-----------!
doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW .or. doSRGqsGW
if(doGW) then
call cpu_time(start_GW)
call wall_time(start_GW)
call GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
linGW,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
PHF,cHF,epsHF)
call cpu_time(end_GW)
call wall_time(end_GW)
t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
@ -469,21 +457,21 @@ program QuAcK
end if
!------------------------------------------------------------------------
! T-matrix module
!------------------------------------------------------------------------
!-----------------!
! T-matrix module !
!-----------------!
doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh
if(doGT) then
call cpu_time(start_GT)
call wall_time(start_GT)
call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
linGT,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
PHF,cHF,epsHF)
call cpu_time(end_GT)
call wall_time(end_GT)
t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GT = ',t_GT,' seconds'
@ -491,9 +479,9 @@ program QuAcK
end if
!------------------------------------------------------------------------
! End of QuAcK
!------------------------------------------------------------------------
!--------------!
! End of QuAcK !
!--------------!
call wall_time(end_QuAcK)