mirror of
https://github.com/pfloos/quack
synced 2024-06-18 11:15:30 +02:00
basis correction
This commit is contained in:
parent
b18613c763
commit
c477b848ac
2
GoXC
2
GoXC
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@ -13,6 +13,6 @@ then
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cp examples/basis."$1"."$2" input/basis
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cp examples/basis."$1"."$2" input/weight
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./bin/IntPak
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./bin/xcDFT
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./bin/eDFT
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fi
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13
examples/basis.Be.STO-3G
Normal file
13
examples/basis.Be.STO-3G
Normal file
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@ -0,0 +1,13 @@
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1 3
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S 3 1.00
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0.3016787069D+02 0.1543289673D+00
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0.5495115306D+01 0.5353281423D+00
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0.1487192653D+01 0.4446345422D+00
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S 3 1.00
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0.1314833110D+01 -0.9996722919D-01
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0.3055389383D+00 0.3995128261D+00
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0.9937074560D-01 0.7001154689D+00
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P 3 1.00
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0.1314833110D+01 0.1559162750D+00
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0.3055389383D+00 0.6076837186D+00
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0.9937074560D-01 0.3919573931D+00
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@ -1,5 +1,5 @@
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# nAt nEl nEla nElb nCore nRyd
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2 2 1 1 0 0
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. -0.7
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H 0. 0. +0.7
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34
input/basis
34
input/basis
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@ -1,9 +1,29 @@
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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1 6
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S 8 1.00
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17880.0000000 0.0007380
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2683.0000000 0.0056770
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611.5000000 0.0288830
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173.5000000 0.1085400
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56.6400000 0.2909070
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20.4200000 0.4483240
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7.8100000 0.2580260
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1.6530000 0.0150630
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S 8 1.00
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17880.0000000 -0.0001720
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2683.0000000 -0.0013570
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611.5000000 -0.0067370
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173.5000000 -0.0276630
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56.6400000 -0.0762080
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20.4200000 -0.1752270
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7.8100000 -0.1070380
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1.6530000 0.5670500
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S 1 1.00
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0.2976000 1.0000000
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0.4869000 1.0000000
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P 3 1.00
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28.3900000 0.0460870
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6.2700000 0.2401810
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1.6950000 0.5087440
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P 1 1.00
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1.2750000 1.0000000
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0.4317000 1.0000000
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D 1 1.00
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2.2020000 1.0000000
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@ -1,9 +1,9 @@
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# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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1 S51
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666 HF
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# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
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1 VWN5
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0 HF
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# quadrature grid SG-n
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3
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1
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# Number of states in ensemble (nEns)
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1
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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@ -5,7 +5,7 @@
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# CCD CCSD CCSD(T)
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F F F
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# CIS TDHF ADC
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F T F
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F F F
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# GF2 GF3
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F F
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# G0W0 evGW qsGW
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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1 5 5 0 0
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# Znuc x y z
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He 0.0 0.0 0.0
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Ne 0.0 0.0 0.0
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@ -9,6 +9,6 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 10 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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64 0.00001 T 20 F F T F F F F
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64 0.00001 T 20 F F F F F F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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34
input/weight
34
input/weight
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@ -1,9 +1,29 @@
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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1 6
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S 8 1.00
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17880.0000000 0.0007380
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2683.0000000 0.0056770
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611.5000000 0.0288830
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173.5000000 0.1085400
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56.6400000 0.2909070
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20.4200000 0.4483240
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7.8100000 0.2580260
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1.6530000 0.0150630
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S 8 1.00
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17880.0000000 -0.0001720
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2683.0000000 -0.0013570
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611.5000000 -0.0067370
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173.5000000 -0.0276630
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56.6400000 -0.0762080
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20.4200000 -0.1752270
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7.8100000 -0.1070380
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1.6530000 0.5670500
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S 1 1.00
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0.2976000 1.0000000
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0.4869000 1.0000000
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P 3 1.00
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28.3900000 0.0460870
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6.2700000 0.2401810
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1.6950000 0.5087440
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P 1 1.00
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1.2750000 1.0000000
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0.4317000 1.0000000
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D 1 1.00
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2.2020000 1.0000000
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101
src/QuAcK/AO_values_grid.f90
Normal file
101
src/QuAcK/AO_values_grid.f90
Normal file
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@ -0,0 +1,101 @@
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subroutine AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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nGrid,root,AO,dAO)
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! Compute values of the AOs and their derivatives with respect to the cartesian coordinates
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nShell
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double precision,intent(in) :: CenterShell(maxShell,3)
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integer,intent(in) :: TotAngMomShell(maxShell)
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integer,intent(in) :: KShell(maxShell)
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double precision,intent(in) :: DShell(maxShell,maxK)
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double precision,intent(in) :: ExpShell(maxShell,maxK)
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double precision,intent(in) :: root(3,nGrid)
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integer,intent(in) :: nGrid
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! Local variables
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integer :: atot,nShellFunction,a(3)
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integer,allocatable :: ShellFunction(:,:)
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double precision :: rASq,xA,yA,zA,norm_coeff,prim
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integer :: iSh,iShF,iK,iG,iBas
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! Output variables
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double precision,intent(out) :: AO(nBas,nGrid)
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double precision,intent(out) :: dAO(3,nBas,nGrid)
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! Initialization
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iBas = 0
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AO(:,:) = 0d0
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dAO(:,:,:) = 0d0
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!------------------------------------------------------------------------
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! Loops over shells
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!------------------------------------------------------------------------
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do iSh=1,nShell
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atot = TotAngMomShell(iSh)
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nShellFunction = (atot*atot + 3*atot + 2)/2
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allocate(ShellFunction(1:nShellFunction,1:3))
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call generate_shell(atot,nShellFunction,ShellFunction)
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do iShF=1,nShellFunction
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iBas = iBas + 1
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a(:) = ShellFunction(iShF,:)
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do iG=1,nGrid
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xA = root(1,iG) - CenterShell(iSh,1)
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yA = root(2,iG) - CenterShell(iSh,2)
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zA = root(3,iG) - CenterShell(iSh,3)
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! Calculate distance for exponential
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rASq = xA**2 + yA**2 + zA**2
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!------------------------------------------------------------------------
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! Loops over contraction degrees
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!-------------------------------------------------------------------------
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do iK=1,KShell(iSh)
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! Calculate the exponential part
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prim = DShell(iSh,iK)*norm_coeff(ExpShell(iSh,iK),a)*exp(-ExpShell(iSh,iK)*rASq)
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AO(iBas,iG) = AO(iBas,iG) + prim
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prim = -2d0*ExpShell(iSh,iK)*prim
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dAO(:,iBas,iG) = dAO(:,iBas,iG) + prim
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enddo
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dAO(1,iBas,iG) = xA**(a(1)+1)*yA**a(2)*zA**a(3)*dAO(1,iBas,iG)
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if(a(1) > 0) dAO(1,iBas,iG) = dAO(1,iBas,iG) + dble(a(1))*xA**(a(1)-1)*yA**a(2)*zA**a(3)*AO(iBas,iG)
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dAO(2,iBas,iG) = xA**a(1)*yA**(a(2)+1)*zA**a(3)*dAO(2,iBas,iG)
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if(a(2) > 0) dAO(2,iBas,iG) = dAO(2,iBas,iG) + dble(a(2))*xA**a(1)*yA**(a(2)-1)*zA**a(3)*AO(iBas,iG)
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dAO(3,iBas,iG) = xA**a(1)*yA**a(2)*zA**(a(3)+1)*dAO(3,iBas,iG)
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if(a(3) > 0) dAO(3,iBas,iG) = dAO(3,iBas,iG) + dble(a(3))*xA**a(1)*yA**a(2)*zA**(a(3)-1)*AO(iBas,iG)
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! Calculate polynmial part
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AO(iBas,iG) = xA**a(1)*yA**a(2)*zA**a(3)*AO(iBas,iG)
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enddo
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enddo
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deallocate(ShellFunction)
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enddo
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!------------------------------------------------------------------------
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! End loops over shells
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!------------------------------------------------------------------------
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end subroutine AO_values_grid
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44
src/QuAcK/MO_values_grid.f90
Normal file
44
src/QuAcK/MO_values_grid.f90
Normal file
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@ -0,0 +1,44 @@
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subroutine MO_values_grid(nBas,nGrid,c,AO,dAO,MO,dMO)
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! Compute values of the MOs and their derivatives with respect to the cartesian coordinates
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nGrid
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(3,nBas,nGrid)
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! Local variables
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integer :: p,mu,iG
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! Output variables
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double precision,intent(out) :: MO(nBas,nGrid)
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double precision,intent(out) :: dMO(3,nBas,nGrid)
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! Initialization
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MO(:,:) = 0d0
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dMO(:,:,:) = 0d0
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do p=1,nBas
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do mu=1,nBas
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do iG=1,ngrid
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MO(p,iG) = MO(p,iG) + c(mu,p)*AO(mu,iG)
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dMO(1,p,iG) = dMO(1,p,iG) + c(mu,p)*dAO(1,mu,iG)
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dMO(2,p,iG) = dMO(2,p,iG) + c(mu,p)*dAO(2,mu,iG)
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dMO(3,p,iG) = dMO(3,p,iG) + c(mu,p)*dAO(3,mu,iG)
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end do
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end do
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end do
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end subroutine MO_values_grid
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@ -76,6 +76,20 @@ program QuAcK
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double precision :: dt
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logical :: doDrift
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integer :: SGn
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integer :: nRad
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integer :: nAng
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integer :: nGrid
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double precision,allocatable :: root(:,:)
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double precision,allocatable :: weight(:)
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double precision,allocatable :: AO(:,:)
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double precision,allocatable :: dAO(:,:,:)
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double precision,allocatable :: MO(:,:)
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double precision,allocatable :: dMO(:,:,:)
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double precision,allocatable :: rho(:)
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double precision,allocatable :: f(:)
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double precision,allocatable :: mu(:)
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! Hello World
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write(*,*)
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@ -583,6 +597,36 @@ program QuAcK
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endif
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!------------------------------------------------------------------------
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! Basis set correction
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Construct quadrature grid
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!------------------------------------------------------------------------
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SGn = 1
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call read_grid(SGn,nRad,nAng,nGrid)
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allocate(root(ncart,nGrid),weight(nGrid))
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call quadrature_grid(nRad,nAng,nGrid,root,weight)
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!------------------------------------------------------------------------
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! Calculate AO values at grid points
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!------------------------------------------------------------------------
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allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid),MO(nBas,nGrid),dMO(ncart,nBas,nGrid))
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allocate(rho(nGrid),f(nGrid),mu(nGrid))
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call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
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call density(nGrid,nBas,PHF(:,:,1),AO(:,:),rho(:))
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call MO_values_grid(nBas,nGrid,cHF(:,:,1),AO,dAO,MO,dMO)
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call f_grid(nBas,nO(1),nGrid,MO,ERI_MO_basis,f)
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call mu_grid(nGrid,rho,f,mu)
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call ec_srlda(nGrid,weight,rho,mu)
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!------------------------------------------------------------------------
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! End of QuAcK
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!------------------------------------------------------------------------
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@ -1,51 +1,38 @@
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subroutine density(doDrift,nBas,nWalk,P,gAO,dgAO,g,dg)
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subroutine density(nGrid,nBas,P,AO,rho)
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! Calculate the Green functions
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! Calculate one-electron density
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: doDrift
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integer,intent(in) :: nBas,nWalk
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double precision,intent(in) :: P(nBas,nBas),gAO(nWalk,2,nBas),dgAO(nWalk,2,3,nBas)
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double precision,parameter :: thresh = 1d-15
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integer,intent(in) :: nGrid
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integer,intent(in) :: nBas
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: AO(nBas,nGrid)
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! Local variables
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integer :: iW,iEl,ixyz,mu,nu
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integer :: iG,mu,nu
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! Output variables
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double precision,intent(out) :: g(nWalk,2),dg(nWalk,2,3)
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double precision,intent(out) :: rho(nGrid)
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g = 0d0
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do iW=1,nWalk
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do iEl=1,2
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do mu=1,nBas
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do nu=1,nBas
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g(iW,iEl) = g(iW,iEl) + gAO(iW,iEl,mu)*P(mu,nu)*gAO(iW,iEl,nu)
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enddo
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enddo
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enddo
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enddo
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if(doDrift) then
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dg = 0d0
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do iW=1,nWalk
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do iEl=1,2
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do ixyz=1,3
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do mu=1,nBas
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do nu=1,nBas
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dg(iW,iEl,ixyz) = dg(iW,iEl,ixyz) &
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+ P(mu,nu)*(dgAO(iW,iEl,ixyz,mu)*gAO(iW,iEl,nu) &
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+ gAO(iW,iEl,mu)*dgAO(iW,iEl,ixyz,nu))
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enddo
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enddo
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enddo
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rho(:) = 0d0
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do iG=1,nGrid
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do mu=1,nBas
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do nu=1,nBas
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rho(iG) = rho(iG) + AO(mu,iG)*P(mu,nu)*AO(nu,iG)
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enddo
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enddo
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enddo
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endif
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! do iG=1,nGrid
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! rho(iG) = max(rho(iG),thresh)
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! enddo
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end subroutine density
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46
src/QuAcK/ec_srlda.f90
Normal file
46
src/QuAcK/ec_srlda.f90
Normal file
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@ -0,0 +1,46 @@
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subroutine ec_srlda(nGrid,weight,rho,mu)
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! Compute sr-lda ec
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: mu(nGrid)
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! Local variables
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integer :: iG
|
||||
double precision :: r
|
||||
double precision :: rs
|
||||
double precision :: ecsr
|
||||
double precision :: ec
|
||||
double precision,parameter :: thres = 1d-15
|
||||
|
||||
! Initialization
|
||||
|
||||
ec = 0d0
|
||||
|
||||
do iG=1,ngrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
||||
if(r > thres) then
|
||||
|
||||
rs = (4d0*pi*r/3d0)**(-1d0/3d0)
|
||||
|
||||
call srlda(rs,mu(iG),ecsr)
|
||||
|
||||
ec = ec + weight(iG)*ecsr*rho(iG)
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
print*, 'ec = ',ec
|
||||
|
||||
end subroutine ec_srlda
|
||||
65
src/QuAcK/excitation_density_SOSEX_RI.f90
Normal file
65
src/QuAcK/excitation_density_SOSEX_RI.f90
Normal file
|
|
@ -0,0 +1,65 @@
|
|||
subroutine excitation_density_SOSEX_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
|
||||
|
||||
! Compute excitation densities
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nR,nS
|
||||
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: scr(:,:,:)
|
||||
integer :: mu,nu,la,si,ia,jb,x,y,j,b
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Memory allocation
|
||||
allocate(scr(nBas,nBas,nS))
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
do nu=1,nBas
|
||||
do si=1,nBas
|
||||
do ia=1,nS
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
scr(:,:,:) = 0d0
|
||||
do mu=1,nBas
|
||||
do la=1,nBas
|
||||
do ia=1,nS
|
||||
do nu=1,nBas
|
||||
do si=1,nBas
|
||||
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
do ia=1,nS
|
||||
do x=nC+1,nBas-nR
|
||||
do y=nC+1,nBas-nR
|
||||
do mu=1,nBas
|
||||
do la=1,nBas
|
||||
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine excitation_density_SOSEX_RI
|
||||
44
src/QuAcK/f_grid.f90
Normal file
44
src/QuAcK/f_grid.f90
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
subroutine f_grid(nBas,nO,nGrid,MO,ERI,f)
|
||||
|
||||
! Compute f
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: MO(nBas,nGrid)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: p,q
|
||||
integer :: i,j
|
||||
integer :: iG
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: f(nGrid)
|
||||
|
||||
! Initialization
|
||||
|
||||
f(:) = 0d0
|
||||
|
||||
do p=1,nBas
|
||||
do q=1,nBas
|
||||
do i=1,nO
|
||||
do j=1,nO
|
||||
do iG=1,ngrid
|
||||
|
||||
f(iG) = f(iG) + MO(p,iG)*MO(q,iG)*ERI(p,q,i,j)*MO(i,iG)*MO(j,iG)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine f_grid
|
||||
46
src/QuAcK/mu_grid.f90
Normal file
46
src/QuAcK/mu_grid.f90
Normal file
|
|
@ -0,0 +1,46 @@
|
|||
subroutine mu_grid(nGrid,rho,f,mu)
|
||||
|
||||
! Compute mu
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: f(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision,parameter :: thres = 1d-10
|
||||
double precision :: n2
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: mu(nGrid)
|
||||
|
||||
! Initialization
|
||||
|
||||
mu(:) = 0d0
|
||||
|
||||
do iG=1,ngrid
|
||||
|
||||
n2 = rho(iG)**2
|
||||
|
||||
if(abs(n2) > thres) then
|
||||
|
||||
mu(iG) = f(iG)/n2
|
||||
|
||||
else
|
||||
|
||||
mu(iG) = 1d0/thres
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
mu(:) = 0.5d0*sqrt(pi)*mu(:)
|
||||
|
||||
end subroutine mu_grid
|
||||
77
src/QuAcK/quadrature_grid.f90
Normal file
77
src/QuAcK/quadrature_grid.f90
Normal file
|
|
@ -0,0 +1,77 @@
|
|||
subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
! Build roots and weights of quadrature grid
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nRad,nAng,nGrid
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,k
|
||||
double precision :: scale
|
||||
double precision,allocatable :: Radius(:)
|
||||
double precision,allocatable :: RadWeight(:)
|
||||
double precision,allocatable :: XYZ(:,:)
|
||||
double precision,allocatable :: XYZWeight(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: root(3,nGrid)
|
||||
double precision,intent(out) :: weight(nGrid)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Radius(nRad),RadWeight(nRad),XYZ(3,nAng),XYZWeight(nAng))
|
||||
|
||||
! Findthe radial grid
|
||||
|
||||
scale = 1d0
|
||||
call EulMac(Radius,RadWeight,nRad,scale)
|
||||
|
||||
write(*,20)
|
||||
write(*,30)
|
||||
write(*,20)
|
||||
do i = 1,nRad
|
||||
write(*,40) i,Radius(i),RadWeight(i)
|
||||
end do
|
||||
write(*,20)
|
||||
write(*,*)
|
||||
|
||||
! Find the angular grid
|
||||
|
||||
call Lebdev(XYZ,XYZWeight,nAng)
|
||||
|
||||
write(*,20)
|
||||
write(*,50)
|
||||
write(*,20)
|
||||
do j = 1,nAng
|
||||
write(*,60) j,(XYZ(k,j),k=1,3), XYZWeight(j)
|
||||
end do
|
||||
write(*,20)
|
||||
|
||||
! Form the roots and weights
|
||||
|
||||
k = 0
|
||||
do i=1,nRad
|
||||
do j=1,nAng
|
||||
k = k + 1
|
||||
root(:,k) = Radius(i)*XYZ(:,j)
|
||||
weight(k) = RadWeight(i)*XYZWeight(j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute values of the basis functions (and the its gradient if required) at each grid point
|
||||
|
||||
20 format(T2,58('-'))
|
||||
30 format(T20,'Radial Quadrature',/, &
|
||||
T6,'I',T26,'Radius',T50,'Weight')
|
||||
40 format(T3,I4,T18,F17.10,T35,F25.10)
|
||||
50 format(T20,'Angular Quadrature',/, &
|
||||
T6,'I',T19,'X',T29,'Y',T39,'Z',T54,'Weight')
|
||||
60 format(T3,I4,T13,3F10.5,T50,F10.5)
|
||||
|
||||
end subroutine quadrature_grid
|
||||
47
src/QuAcK/read_grid.f90
Normal file
47
src/QuAcK/read_grid.f90
Normal file
|
|
@ -0,0 +1,47 @@
|
|||
subroutine read_grid(SGn,nRad,nAng,nGrid)
|
||||
|
||||
! Read grid type
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: SGn
|
||||
|
||||
! Output variables
|
||||
|
||||
integer,intent(out) :: nRad
|
||||
integer,intent(out) :: nAng
|
||||
integer,intent(out) :: nGrid
|
||||
|
||||
write(*,*)'----------------------------------------------------------'
|
||||
write(*,'(A22,I1)')' Quadrature grid: SG-',SGn
|
||||
write(*,*)'----------------------------------------------------------'
|
||||
|
||||
select case (SGn)
|
||||
|
||||
case(0)
|
||||
nRad = 23
|
||||
nAng = 170
|
||||
|
||||
case(1)
|
||||
nRad = 50
|
||||
nAng = 194
|
||||
|
||||
case(2)
|
||||
nRad = 75
|
||||
nAng = 302
|
||||
|
||||
case(3)
|
||||
nRad = 99
|
||||
nAng = 590
|
||||
|
||||
case default
|
||||
call print_warning('!!! Quadrature grid not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
nGrid = nRad*nAng
|
||||
|
||||
end subroutine read_grid
|
||||
125
src/QuAcK/srlda.f90
Normal file
125
src/QuAcK/srlda.f90
Normal file
|
|
@ -0,0 +1,125 @@
|
|||
subroutine srlda(rs,mu,ecsr)
|
||||
|
||||
! Correlation energy of a spin unpolarized uniform electron gas
|
||||
! with short-range interaction erfc(mu*r)/r
|
||||
! See Zecca et al. PRB 70, 205127 (2004)
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: rs
|
||||
double precision,intent(in) :: mu
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ec
|
||||
double precision :: cf
|
||||
double precision :: b1
|
||||
double precision :: b2
|
||||
double precision :: b3
|
||||
double precision :: b4
|
||||
double precision :: a0
|
||||
double precision :: bb
|
||||
double precision :: m1
|
||||
|
||||
! Ouput variables
|
||||
|
||||
double precision,intent(out) :: ecsr
|
||||
|
||||
! Compute PW LDA correlation energy
|
||||
|
||||
call ecPW(rs,0d0,ec)
|
||||
|
||||
! Define various stuff
|
||||
|
||||
cf = (9d0*pi/4d0)**(1d0/3d0)
|
||||
bb = 1.27329d0
|
||||
m1 = 0.0357866d0
|
||||
a0 = ec
|
||||
b3 = bb*rs**(7d0/2d0)
|
||||
b2 = -3d0/2d0/pi/cf*rs/a0
|
||||
b1 = (b3-1d0/sqrt(3d0*pi)*rs**(3d0/2d0)/a0)/b2
|
||||
b4 = -a0*b1*rs**3/m1
|
||||
|
||||
! Compute short-range correlation energy
|
||||
|
||||
ecsr = a0*(1d0 + b1*mu)/(1d0 + b1*mu+b2*mu**2 + b3*mu**3 + b4*mu**4)
|
||||
|
||||
end subroutine srlda
|
||||
|
||||
!==========================================================================================
|
||||
|
||||
subroutine ecPW(x,y,ec)
|
||||
|
||||
! Correlation energy of the 3D electron gas of density rs and spin polarization z
|
||||
! Perdew & Wang, PRB 45, 13244 (1992)
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: x
|
||||
double precision,intent(in) :: y
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: f02
|
||||
double precision :: ff
|
||||
double precision :: aaa
|
||||
double precision :: G
|
||||
double precision :: ec0
|
||||
double precision :: ec1
|
||||
double precision :: alfac
|
||||
|
||||
! Ouput variables
|
||||
|
||||
double precision,intent(out) :: ec
|
||||
|
||||
f02 = 4d0/(9d0*(2d0**(1d0/3d0) - 1d0))
|
||||
|
||||
ff = ((1d0+y)**(4d0/3d0) + (1d0-y)**(4d0/3d0)-2d0)/(2d0**(4d0/3d0) - 2d0)
|
||||
|
||||
aaa = (1d0 - log(2d0))/pi**2
|
||||
|
||||
call GPW(x,aaa,0.21370d0,7.5957d0,3.5876d0,1.6382d0,0.49294d0,G)
|
||||
ec0 = G
|
||||
|
||||
aaa=aaa/2d0
|
||||
call GPW(x,aaa,0.20548d0,14.1189d0,6.1977d0,3.3662d0,0.62517d0,G)
|
||||
ec1 = G
|
||||
|
||||
call GPW(x,0.016887d0,0.11125d0,10.357d0,3.6231d0,0.88026d0,0.49671d0,G)
|
||||
alfac = -G
|
||||
|
||||
ec = ec0 + alfac*ff/f02*(1d0 - y**4) + (ec1 - ec0)*ff*y**4
|
||||
|
||||
end subroutine ecPW
|
||||
|
||||
!==========================================================================================
|
||||
|
||||
subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G)
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: Ac
|
||||
double precision,intent(in) :: alfa1
|
||||
double precision,intent(in) :: beta1
|
||||
double precision,intent(in) :: beta2
|
||||
double precision,intent(in) :: beta3
|
||||
double precision,intent(in) :: beta4
|
||||
double precision,intent(in) :: x
|
||||
|
||||
! Ouput variables
|
||||
|
||||
double precision,intent(out) :: G
|
||||
|
||||
G = -2d0*Ac*(1d0 + alfa1*x)*log(1d0 &
|
||||
+ 1d0/(2d0*Ac*(beta1*sqrt(x) + beta2*x + beta3*x*sqrt(x) + beta4*x**2)))
|
||||
|
||||
end subroutine GPW
|
||||
|
|
@ -1,54 +0,0 @@
|
|||
subroutine DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_inout)
|
||||
|
||||
! Perform DIIS extrapolation
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: n_err,n_e
|
||||
double precision,intent(in) :: error_in(n_err),error(n_err,n_diis),e(n_e,n_diis)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: A(:,:),b(:),w(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rcond
|
||||
integer,intent(inout) :: n_diis
|
||||
double precision,intent(inout):: e_inout(n_e)
|
||||
|
||||
! Memory allocaiton
|
||||
|
||||
allocate(A(n_diis+1,n_diis+1),b(n_diis+1),w(n_diis+1))
|
||||
|
||||
! Update DIIS "history"
|
||||
|
||||
call prepend(n_err,n_diis,error,error_in)
|
||||
call prepend(n_e,n_diis,e,e_inout)
|
||||
|
||||
! Build A matrix
|
||||
|
||||
A(1:n_diis,1:n_diis) = matmul(transpose(error),error)
|
||||
|
||||
A(1:n_diis,n_diis+1) = -1d0
|
||||
A(n_diis+1,1:n_diis) = -1d0
|
||||
A(n_diis+1,n_diis+1) = +0d0
|
||||
|
||||
! Build x matrix
|
||||
|
||||
b(1:n_diis) = +0d0
|
||||
b(n_diis+1) = -1d0
|
||||
|
||||
! Solve linear system
|
||||
|
||||
call linear_solve(n_diis+1,A,b,w,rcond)
|
||||
|
||||
! Extrapolate
|
||||
|
||||
e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
|
||||
|
||||
end subroutine DIIS_extrapolation
|
||||
|
|
@ -1,12 +1,17 @@
|
|||
IDIR =../../include
|
||||
BDIR =../../bin
|
||||
ODIR = obj
|
||||
OODIR = ../IntPak/obj
|
||||
SDIR =.
|
||||
FC = gfortran -I$(IDIR)
|
||||
FC = gfortran -I$(IDIR) -Wall -g -Wno-unused -Wno-unused-dummy-argument
|
||||
ifeq ($(DEBUG),1)
|
||||
FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||
else
|
||||
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
|
||||
FFLAGS = -O3
|
||||
endif
|
||||
|
||||
ifeq ($(PROFIL),1)
|
||||
FC += -p -fno-inline
|
||||
endif
|
||||
|
||||
LIBS = ~/Dropbox/quack/lib/*.a
|
||||
|
|
@ -18,7 +23,7 @@ SRC = $(wildcard *.f)
|
|||
|
||||
OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.f,$(ODIR)/%.o,$(SRC))
|
||||
|
||||
$(ODIR)/%.o: %.f90
|
||||
$(ODIR)/%.o: %.f90
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(ODIR)/%.o: %.f
|
||||
|
|
@ -29,7 +34,9 @@ $(BDIR)/eDFT: $(OBJ)
|
|||
|
||||
debug:
|
||||
DEBUG=1 make $(BDIR)/eDFT
|
||||
#DEBUG=1 make clean $(BDIR)/eDFT
|
||||
|
||||
profil:
|
||||
PROFIL=1 make $(BDIR)/eDFT
|
||||
|
||||
clean:
|
||||
rm -f $(ODIR)/*.o $(BDIR)/eDFT $(BDIR)/debug
|
||||
|
|
|
|||
|
|
@ -2,9 +2,11 @@ program eDFT
|
|||
|
||||
! exchange-correlation density-functional theory calculations
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer :: nNuc,nBas,nEl(nspin),nO(nspin),nV(nspin)
|
||||
integer :: nNuc,nBas
|
||||
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
|
||||
double precision :: ENuc,EKS
|
||||
|
||||
double precision,allocatable :: ZNuc(:),rNuc(:,:)
|
||||
|
|
@ -35,7 +37,9 @@ program eDFT
|
|||
|
||||
integer :: maxSCF,max_diis
|
||||
double precision :: thresh
|
||||
logical :: DIIS,guess_type,ortho_type
|
||||
logical :: DIIS
|
||||
integer :: guess_type
|
||||
integer :: ortho_type
|
||||
|
||||
! Hello World
|
||||
|
||||
|
|
@ -50,12 +54,14 @@ program eDFT
|
|||
!------------------------------------------------------------------------
|
||||
|
||||
! 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
|
||||
|
||||
call read_molecule(nNuc,nEl,nO)
|
||||
call read_molecule(nNuc,nEl(:),nO(:),nC(:),nR(:))
|
||||
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
|
||||
|
||||
! Read geometry
|
||||
|
|
@ -71,23 +77,6 @@ program eDFT
|
|||
|
||||
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read one- and two-electron integrals
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas), &
|
||||
ERI(nBas,nBas,nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
|
||||
call read_integrals(nBas,S,T,V,Hc,ERI)
|
||||
|
||||
! Orthogonalization X = S^(-1/2)
|
||||
|
||||
call orthogonalization_matrix(nBas,S,X)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! DFT options
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -95,9 +84,24 @@ program eDFT
|
|||
! Allocate ensemble weights
|
||||
|
||||
allocate(wEns(maxEns))
|
||||
|
||||
call read_options(x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read one- and two-electron integrals
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI(nBas,nBas,nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
|
||||
call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI)
|
||||
|
||||
! Orthogonalization X = S^(-1/2)
|
||||
|
||||
call orthogonalization_matrix(ortho_type,nBas,S,X)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Construct quadrature grid
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -111,8 +115,7 @@ program eDFT
|
|||
!------------------------------------------------------------------------
|
||||
|
||||
allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid))
|
||||
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
||||
nGrid,root,AO,dAO)
|
||||
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute KS energy
|
||||
|
|
|
|||
|
|
@ -1,12 +1,12 @@
|
|||
subroutine orthogonalization_matrix(nBas,S,X)
|
||||
subroutine orthogonalization_matrix(ortho_type,nBas,S,X)
|
||||
|
||||
! Compute the orthogonalization matrix X = S^(-1/2)
|
||||
! Compute the orthogonalization matrix X
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nBas,ortho_type
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
|
@ -23,30 +23,87 @@ subroutine orthogonalization_matrix(nBas,S,X)
|
|||
|
||||
debug = .false.
|
||||
|
||||
! Type of orthogonalization ortho_type
|
||||
!
|
||||
! 1 = Lowdin
|
||||
! 2 = Canonical
|
||||
! 3 = SVD
|
||||
!
|
||||
|
||||
allocate(Uvec(nBas,nBas),Uval(nBas))
|
||||
|
||||
write(*,*)
|
||||
write(*,*) ' *** Lowdin orthogonalization X = S^(-1/2) *** '
|
||||
write(*,*)
|
||||
if(ortho_type == 1) then
|
||||
|
||||
Uvec = S
|
||||
call diagonalize_matrix(nBas,Uvec,Uval)
|
||||
write(*,*)
|
||||
write(*,*) ' Lowdin orthogonalization'
|
||||
write(*,*)
|
||||
|
||||
do i=1,nBas
|
||||
Uvec = S
|
||||
call diagonalize_matrix(nBas,Uvec,Uval)
|
||||
|
||||
if(Uval(i) > thresh) then
|
||||
do i=1,nBas
|
||||
|
||||
Uval(i) = 1d0/sqrt(Uval(i))
|
||||
if(Uval(i) > thresh) then
|
||||
|
||||
else
|
||||
Uval(i) = 1d0/sqrt(Uval(i))
|
||||
|
||||
write(*,*) 'Eigenvalue',i,'too small for Lowdin orthogonalization'
|
||||
else
|
||||
|
||||
endif
|
||||
write(*,*) 'Eigenvalue',i,'too small for Lowdin orthogonalization'
|
||||
|
||||
enddo
|
||||
|
||||
call ADAt(nBas,Uvec,Uval,X)
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
call ADAt(nBas,Uvec,Uval,X)
|
||||
|
||||
elseif(ortho_type == 2) then
|
||||
|
||||
write(*,*)
|
||||
write(*,*) 'Canonical orthogonalization'
|
||||
write(*,*)
|
||||
|
||||
Uvec = S
|
||||
call diagonalize_matrix(nBas,Uvec,Uval)
|
||||
|
||||
do i=1,nBas
|
||||
|
||||
if(Uval(i) > thresh) then
|
||||
|
||||
Uval(i) = 1d0/sqrt(Uval(i))
|
||||
|
||||
else
|
||||
|
||||
write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization'
|
||||
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
call AD(nBas,Uvec,Uval)
|
||||
X = Uvec
|
||||
|
||||
elseif(ortho_type == 3) then
|
||||
|
||||
write(*,*)
|
||||
write(*,*) ' SVD-based orthogonalization NYI'
|
||||
write(*,*)
|
||||
|
||||
! Uvec = S
|
||||
! call diagonalize_matrix(nBas,Uvec,Uval)
|
||||
|
||||
! do i=1,nBas
|
||||
! if(Uval(i) > thresh) then
|
||||
! Uval(i) = 1d0/sqrt(Uval(i))
|
||||
! else
|
||||
! write(*,*) 'Eigenvalue',i,'too small for canonical orthogonalization'
|
||||
! endif
|
||||
! enddo
|
||||
!
|
||||
! call AD(nBas,Uvec,Uval)
|
||||
! X = Uvec
|
||||
|
||||
endif
|
||||
|
||||
! Print results
|
||||
|
||||
|
|
|
|||
|
|
@ -5,7 +5,7 @@ ODIR = obj
|
|||
OODIR = ../IntPak/obj
|
||||
SDIR =.
|
||||
FC = gfortran -I$(IDIR)
|
||||
AR = ar
|
||||
AR = libtool
|
||||
ifeq ($(DEBUG),1)
|
||||
FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||
else
|
||||
|
|
@ -28,7 +28,7 @@ $(ODIR)/%.o: %.f
|
|||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(LDIR)/utils.a: $(OBJ)
|
||||
$(AR) -cru $@ $^
|
||||
$(AR) -static -o $@ $^
|
||||
|
||||
debug:
|
||||
DEBUG=1 make $(LDIR)/utils.a
|
||||
|
|
|
|||
|
|
@ -1,902 +0,0 @@
|
|||
module map_module
|
||||
|
||||
! A map is an array of maps (cache_maps)
|
||||
! A cache map is an array of keys and values sorted by keys
|
||||
! A cache map has its own OpenMP lock
|
||||
! To access a (key,value) pair in the map, the
|
||||
! index of the cache_map in the map array is obtained
|
||||
! by removing the first 15 bits of the key.
|
||||
! The key in the cache_map is composed of the first
|
||||
! 15 bits of the key. Therefore, it can be stored
|
||||
! as integer*2 and is found by applying the map_mask
|
||||
! to the initial key. The element are found in the
|
||||
! cache_map using a binary search
|
||||
!
|
||||
! When using the map_update subroutine to build the map,
|
||||
! the map_merge subroutine
|
||||
! should be called before getting data from the map.
|
||||
|
||||
use omp_lib
|
||||
|
||||
integer, parameter :: integral_kind = 8
|
||||
|
||||
integer, parameter :: cache_key_kind = 2
|
||||
integer, parameter :: cache_map_size_kind = 4
|
||||
|
||||
integer, parameter :: key_kind = 8
|
||||
integer, parameter :: map_size_kind = 8
|
||||
|
||||
integer, parameter :: map_shift = 15
|
||||
integer*8, parameter :: map_mask = ibset(0_8,15)-1_8
|
||||
|
||||
type cache_map_type
|
||||
real(integral_kind), pointer :: value(:)
|
||||
integer(cache_key_kind), pointer :: key(:)
|
||||
logical :: sorted
|
||||
integer(cache_map_size_kind) :: map_size
|
||||
integer(cache_map_size_kind) :: n_elements
|
||||
integer(omp_lock_kind) :: lock
|
||||
end type cache_map_type
|
||||
|
||||
type map_type
|
||||
type(cache_map_type), allocatable :: map(:)
|
||||
real(integral_kind), pointer :: consolidated_value(:)
|
||||
integer(cache_key_kind), pointer :: consolidated_key(:)
|
||||
integer*8, pointer :: consolidated_idx(:)
|
||||
logical :: sorted
|
||||
logical :: consolidated
|
||||
integer(map_size_kind) :: map_size
|
||||
integer(map_size_kind) :: n_elements
|
||||
integer(omp_lock_kind) :: lock
|
||||
end type map_type
|
||||
|
||||
end module map_module
|
||||
|
||||
|
||||
double precision function map_mb(map)
|
||||
use map_module
|
||||
use omp_lib
|
||||
implicit none
|
||||
type (map_type), intent(in) :: map
|
||||
integer(map_size_kind) :: i
|
||||
|
||||
map_mb = dble(8+map_size_kind+map_size_kind+omp_lock_kind+4)
|
||||
do i=0,map%map_size
|
||||
map_mb = map_mb + dble(map%map(i)%map_size*(cache_key_kind+integral_kind) +&
|
||||
8+8+4+cache_map_size_kind+cache_map_size_kind+omp_lock_kind)
|
||||
enddo
|
||||
map_mb = map_mb / (1024.d0*1024.d0)
|
||||
end
|
||||
|
||||
subroutine cache_map_init(map,sze)
|
||||
use map_module
|
||||
implicit none
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
integer(cache_map_size_kind) :: sze
|
||||
call omp_set_lock(map%lock)
|
||||
map%n_elements = 0_8
|
||||
map%map_size = 0_8
|
||||
map%sorted = .True.
|
||||
NULLIFY(map%value, map%key)
|
||||
call cache_map_reallocate(map,sze)
|
||||
call omp_unset_lock(map%lock)
|
||||
end
|
||||
|
||||
subroutine map_init(map,keymax)
|
||||
use map_module
|
||||
implicit none
|
||||
integer*8, intent(in) :: keymax
|
||||
type (map_type), intent(inout) :: map
|
||||
integer(map_size_kind) :: i
|
||||
integer(cache_map_size_kind) :: sze
|
||||
integer :: err
|
||||
|
||||
call omp_init_lock(map%lock)
|
||||
call omp_set_lock(map%lock)
|
||||
|
||||
map%n_elements = 0_8
|
||||
map%map_size = shiftr(keymax,map_shift)
|
||||
map%consolidated = .False.
|
||||
|
||||
allocate(map%map(0_8:map%map_size),stat=err)
|
||||
if (err /= 0) then
|
||||
print *, 'Unable to allocate map'
|
||||
stop 5
|
||||
endif
|
||||
sze = 2
|
||||
do i=0_8,map%map_size
|
||||
call omp_init_lock(map%map(i)%lock)
|
||||
enddo
|
||||
!$OMP PARALLEL DEFAULT(NONE) SHARED(map,sze) PRIVATE(i)
|
||||
!$OMP DO SCHEDULE(STATIC,512)
|
||||
do i=0_8,map%map_size
|
||||
call cache_map_init(map%map(i),sze)
|
||||
enddo
|
||||
!$OMP ENDDO
|
||||
!$OMP END PARALLEL
|
||||
map%sorted = .True.
|
||||
|
||||
call omp_unset_lock(map%lock)
|
||||
|
||||
end
|
||||
|
||||
subroutine cache_map_reallocate(map,sze)
|
||||
use map_module
|
||||
implicit none
|
||||
integer(cache_map_size_kind), intent(in) :: sze
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
|
||||
integer(cache_key_kind), pointer :: key_new(:)
|
||||
real(integral_kind), pointer :: value_new(:)
|
||||
integer(map_size_kind) :: i
|
||||
integer :: err
|
||||
!DIR$ ATTRIBUTES ALIGN : 64 :: key_new, value_new
|
||||
|
||||
if (sze < map%n_elements) then
|
||||
print *, 'Unable to resize map : map too large'
|
||||
stop 3
|
||||
endif
|
||||
|
||||
! Resize keys
|
||||
allocate( key_new(sze), stat=err )
|
||||
if (err /= 0) then
|
||||
print *, 'Unable to allocate map', sze
|
||||
stop 1
|
||||
endif
|
||||
if (associated(map%key)) then
|
||||
do i=1_8,min(size(map%key),map%n_elements)
|
||||
key_new(i) = map%key(i)
|
||||
enddo
|
||||
deallocate(map%key)
|
||||
endif
|
||||
|
||||
! Resize values
|
||||
allocate( value_new(sze), stat=err )
|
||||
if (err /= 0) then
|
||||
print *, 'Unable to allocate map', sze
|
||||
stop 2
|
||||
endif
|
||||
if (associated(map%value)) then
|
||||
do i=1_8,min(size(map%key),map%n_elements)
|
||||
value_new(i) = map%value(i)
|
||||
enddo
|
||||
deallocate(map%value)
|
||||
endif
|
||||
|
||||
! Set new pointers
|
||||
map%key => key_new
|
||||
map%value => value_new
|
||||
map%map_size = sze
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine cache_map_deinit(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
|
||||
integer :: err
|
||||
|
||||
if (associated( map % value )) then
|
||||
deallocate( map % value, stat=err )
|
||||
if (err /= 0) then
|
||||
print *, 'Unable to deallocate map'
|
||||
stop 2
|
||||
endif
|
||||
NULLIFY(map%value)
|
||||
endif
|
||||
|
||||
if (associated( map % key )) then
|
||||
deallocate( map % key, stat=err )
|
||||
if (err /= 0) then
|
||||
print *, 'Unable to deallocate map'
|
||||
stop 4
|
||||
endif
|
||||
NULLIFY(map%key)
|
||||
endif
|
||||
|
||||
map%n_elements = 0_8
|
||||
map%map_size = 0_8
|
||||
call omp_destroy_lock(map%lock)
|
||||
end
|
||||
|
||||
subroutine map_deinit(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer :: err
|
||||
integer(map_size_kind) :: i
|
||||
|
||||
if (allocated( map % map )) then
|
||||
do i=0_8, map%map_size
|
||||
call cache_map_deinit(map%map(i))
|
||||
enddo
|
||||
deallocate( map % map, stat=err )
|
||||
if (err /= 0) then
|
||||
print *, 'Unable to deallocate map'
|
||||
stop 6
|
||||
endif
|
||||
endif
|
||||
|
||||
map%n_elements = 0_8
|
||||
map%map_size = 0_8
|
||||
call omp_destroy_lock(map%lock)
|
||||
end
|
||||
|
||||
subroutine cache_map_sort(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
integer(cache_map_size_kind), allocatable :: iorder(:)
|
||||
integer(cache_map_size_kind) :: i
|
||||
!DIR$ ATTRIBUTES ALIGN : 64 :: iorder
|
||||
|
||||
if (.not.map%sorted) then
|
||||
allocate(iorder(map%n_elements))
|
||||
do i=1,map%n_elements
|
||||
iorder(i) = i
|
||||
enddo
|
||||
if (cache_key_kind == 2) then
|
||||
call i2radix_sort(map%key,iorder,map%n_elements,-1)
|
||||
else if (cache_key_kind == 4) then
|
||||
call iradix_sort(map%key,iorder,map%n_elements,-1)
|
||||
else if (cache_key_kind == 8) then
|
||||
call i8radix_sort(map%key,iorder,map%n_elements,-1)
|
||||
endif
|
||||
if (integral_kind == 4) then
|
||||
call set_order(map%value,iorder,map%n_elements)
|
||||
else if (integral_kind == 8) then
|
||||
call dset_order(map%value,iorder,map%n_elements)
|
||||
endif
|
||||
deallocate(iorder)
|
||||
map%sorted = .True.
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine map_sort(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer(map_size_kind) :: i
|
||||
|
||||
if (.not.map%sorted) then
|
||||
!$OMP PARALLEL DO SCHEDULE(static,1024) DEFAULT(SHARED) PRIVATE(i)
|
||||
do i=0_8,map%map_size
|
||||
call omp_set_lock(map%map(i)%lock)
|
||||
call cache_map_sort(map%map(i))
|
||||
call omp_unset_lock(map%map(i)%lock)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
map%sorted = .True.
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine cache_map_merge(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
integer(cache_key_kind) :: prev_key
|
||||
integer(cache_map_size_kind) :: i, j
|
||||
|
||||
call cache_map_sort(map)
|
||||
prev_key = -1_8
|
||||
j=0
|
||||
do i=1,map%n_elements
|
||||
if (map%key(i) /= prev_key) then
|
||||
j = j+1
|
||||
map%value(j) = map%value(i)
|
||||
map%key(j) = map%key(i)
|
||||
prev_key = map%key(i)
|
||||
else
|
||||
map%value(j) = map%value(j)+map%value(i)
|
||||
endif
|
||||
enddo
|
||||
map%n_elements = j
|
||||
|
||||
end
|
||||
|
||||
subroutine cache_map_unique(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
integer(cache_key_kind) :: prev_key
|
||||
integer(cache_map_size_kind) :: i, j
|
||||
|
||||
call cache_map_sort(map)
|
||||
prev_key = -1_8
|
||||
j=0
|
||||
do i=1,map%n_elements
|
||||
if (map%key(i) /= prev_key) then
|
||||
j = j+1
|
||||
map%value(j) = map%value(i)
|
||||
map%key(j) = map%key(i)
|
||||
prev_key = map%key(i)
|
||||
endif
|
||||
enddo
|
||||
map%n_elements = j
|
||||
|
||||
end
|
||||
|
||||
subroutine cache_map_shrink(map,thr)
|
||||
use map_module
|
||||
implicit none
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
real(integral_kind) , intent(in) :: thr
|
||||
integer(cache_map_size_kind) :: i,j
|
||||
|
||||
j=0
|
||||
do i=1,map%n_elements
|
||||
if (abs(map%value(i)) > thr) then
|
||||
j = j+1
|
||||
map%value(j) = map%value(i)
|
||||
map%key(j) = map%key(i)
|
||||
endif
|
||||
enddo
|
||||
map%n_elements = j
|
||||
|
||||
end
|
||||
|
||||
subroutine map_unique(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer(map_size_kind) :: i
|
||||
integer(map_size_kind) :: icount
|
||||
|
||||
icount = 0_8
|
||||
!$OMP PARALLEL DO SCHEDULE(dynamic,1000) DEFAULT(SHARED) PRIVATE(i)&
|
||||
!$OMP REDUCTION(+:icount)
|
||||
do i=0_8,map%map_size
|
||||
call omp_set_lock(map%map(i)%lock)
|
||||
call cache_map_unique(map%map(i))
|
||||
call omp_unset_lock(map%map(i)%lock)
|
||||
icount = icount + map%map(i)%n_elements
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
map%n_elements = icount
|
||||
|
||||
end
|
||||
|
||||
subroutine map_merge(map)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer(map_size_kind) :: i
|
||||
integer(map_size_kind) :: icount
|
||||
|
||||
icount = 0_8
|
||||
!$OMP PARALLEL DO SCHEDULE(dynamic,1000) DEFAULT(SHARED) PRIVATE(i)&
|
||||
!$OMP REDUCTION(+:icount)
|
||||
do i=0_8,map%map_size
|
||||
call omp_set_lock(map%map(i)%lock)
|
||||
call cache_map_merge(map%map(i))
|
||||
call omp_unset_lock(map%map(i)%lock)
|
||||
icount = icount + map%map(i)%n_elements
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
map%n_elements = icount
|
||||
|
||||
end
|
||||
|
||||
subroutine map_shrink(map,thr)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
real(integral_kind), intent(in) :: thr
|
||||
integer(map_size_kind) :: i
|
||||
integer(map_size_kind) :: icount
|
||||
|
||||
icount = 0_8
|
||||
!$OMP PARALLEL DO SCHEDULE(dynamic,1000) DEFAULT(SHARED) PRIVATE(i)&
|
||||
!$OMP REDUCTION(+:icount)
|
||||
do i=0_8,map%map_size
|
||||
call omp_set_lock(map%map(i)%lock)
|
||||
call cache_map_shrink(map%map(i),thr)
|
||||
call omp_unset_lock(map%map(i)%lock)
|
||||
icount = icount + map%map(i)%n_elements
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
map%n_elements = icount
|
||||
|
||||
end
|
||||
|
||||
subroutine map_update(map, key, value, sze, thr)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer, intent(in) :: sze
|
||||
integer(key_kind), intent(inout) :: key(sze)
|
||||
real(integral_kind), intent(inout) :: value(sze)
|
||||
real(integral_kind), intent(in) :: thr
|
||||
|
||||
integer :: i
|
||||
integer(map_size_kind) :: idx_cache, idx_cache_new
|
||||
integer(cache_map_size_kind) :: idx
|
||||
integer :: sze2
|
||||
integer(cache_key_kind) :: cache_key
|
||||
integer(map_size_kind) :: n_elements_temp
|
||||
type (cache_map_type) :: local_map
|
||||
logical :: map_sorted
|
||||
|
||||
sze2 = sze
|
||||
map_sorted = .True.
|
||||
|
||||
n_elements_temp = 0_8
|
||||
n_elements_temp = n_elements_temp + 1_8
|
||||
do while (sze2>0)
|
||||
i=1
|
||||
do while (i<=sze)
|
||||
if (key(i) /= 0_8) then
|
||||
idx_cache = shiftr(key(i),map_shift)
|
||||
if (omp_test_lock(map%map(idx_cache)%lock)) then
|
||||
local_map%key => map%map(idx_cache)%key
|
||||
local_map%value => map%map(idx_cache)%value
|
||||
local_map%sorted = map%map(idx_cache)%sorted
|
||||
local_map%map_size = map%map(idx_cache)%map_size
|
||||
local_map%n_elements = map%map(idx_cache)%n_elements
|
||||
do
|
||||
!DIR$ FORCEINLINE
|
||||
call search_key_big_interval(key(i),local_map%key, local_map%n_elements, idx, 1, local_map%n_elements)
|
||||
if (idx > 0_8) then
|
||||
local_map%value(idx) = local_map%value(idx) + value(i)
|
||||
else
|
||||
! Assert that the map has a proper size
|
||||
if (local_map%n_elements == local_map%map_size) then
|
||||
call cache_map_merge(local_map)
|
||||
call cache_map_reallocate(local_map, local_map%n_elements + local_map%n_elements)
|
||||
call cache_map_shrink(local_map,thr)
|
||||
endif
|
||||
cache_key = int(iand(key(i),map_mask),2)
|
||||
local_map%n_elements = local_map%n_elements + 1
|
||||
local_map%value(local_map%n_elements) = value(i)
|
||||
local_map%key(local_map%n_elements) = cache_key
|
||||
local_map%sorted = .False.
|
||||
n_elements_temp = n_elements_temp + 1_8
|
||||
endif ! idx > 0
|
||||
key(i) = 0_8
|
||||
i = i+1
|
||||
sze2 = sze2-1
|
||||
if (i>sze) then
|
||||
i=1
|
||||
endif
|
||||
if ( (shiftr(key(i),map_shift) /= idx_cache).or.(key(i)==0_8)) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
map%map(idx_cache)%key => local_map%key
|
||||
map%map(idx_cache)%value => local_map%value
|
||||
map%map(idx_cache)%sorted = local_map%sorted
|
||||
map%map(idx_cache)%n_elements = local_map%n_elements
|
||||
map%map(idx_cache)%map_size = local_map%map_size
|
||||
map_sorted = map_sorted .and. local_map%sorted
|
||||
call omp_unset_lock(map%map(idx_cache)%lock)
|
||||
endif ! omp_test_lock
|
||||
else
|
||||
i=i+1
|
||||
endif ! key = 0
|
||||
enddo ! i
|
||||
enddo ! sze2 > 0
|
||||
call omp_set_lock(map%lock)
|
||||
map%n_elements = map%n_elements + n_elements_temp
|
||||
map%sorted = map%sorted .and. map_sorted
|
||||
call omp_unset_lock(map%lock)
|
||||
|
||||
end
|
||||
|
||||
subroutine map_append(map, key, value, sze)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer, intent(in) :: sze
|
||||
integer(key_kind), intent(inout) :: key(sze)
|
||||
real(integral_kind), intent(inout) :: value(sze)
|
||||
|
||||
integer :: i
|
||||
integer(cache_map_size_kind) :: n_elements
|
||||
integer(map_size_kind) :: idx_cache
|
||||
integer(cache_key_kind) :: cache_key
|
||||
|
||||
do i=1,sze
|
||||
idx_cache = shiftr(key(i),map_shift)
|
||||
call omp_set_lock(map%map(idx_cache)%lock)
|
||||
n_elements = map%map(idx_cache)%n_elements + 1
|
||||
! Assert that the map has a proper size
|
||||
if (n_elements == map%map(idx_cache)%map_size) then
|
||||
call cache_map_reallocate(map%map(idx_cache), n_elements+ shiftr(n_elements,1))
|
||||
endif
|
||||
cache_key = int(iand(key(i),map_mask),2)
|
||||
map%map(idx_cache)%value(n_elements) = value(i)
|
||||
map%map(idx_cache)%key(n_elements) = cache_key
|
||||
map%map(idx_cache)%n_elements = n_elements
|
||||
if (map%map(idx_cache)%sorted.and.n_elements > 1) then
|
||||
map%map(idx_cache)%sorted = (map%map(idx_cache)%key(n_elements-1) <= cache_key)
|
||||
map%sorted = map%sorted .and. map%map(idx_cache)%sorted
|
||||
endif
|
||||
call omp_unset_lock(map%map(idx_cache)%lock)
|
||||
enddo
|
||||
call omp_set_lock(map%lock)
|
||||
map%n_elements = map%n_elements + sze
|
||||
call omp_unset_lock(map%lock)
|
||||
|
||||
end
|
||||
|
||||
subroutine map_get(map, key, value)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer(key_kind), intent(in) :: key
|
||||
real(integral_kind), intent(out) :: value
|
||||
integer(map_size_kind) :: idx_cache
|
||||
integer(cache_map_size_kind) :: idx
|
||||
|
||||
! index in tha pointers array
|
||||
idx_cache = shiftr(key,map_shift)
|
||||
!DIR$ FORCEINLINE
|
||||
call cache_map_get_interval(map%map(idx_cache), key, value, 1, map%map(idx_cache)%n_elements,idx)
|
||||
end
|
||||
|
||||
subroutine cache_map_get_interval(map, key, value, ibegin, iend, idx)
|
||||
use map_module
|
||||
implicit none
|
||||
type (cache_map_type), intent(inout) :: map
|
||||
integer(key_kind), intent(in) :: key
|
||||
integer(cache_map_size_kind), intent(in) :: ibegin, iend
|
||||
real(integral_kind), intent(out) :: value
|
||||
integer(cache_map_size_kind), intent(inout) :: idx
|
||||
double precision, pointer :: v(:)
|
||||
integer :: i
|
||||
|
||||
call search_key_big_interval(key,map%key, map%n_elements, idx, ibegin, iend)
|
||||
if (idx > 0) then
|
||||
value = map%value(idx)
|
||||
else
|
||||
value = 0._integral_kind
|
||||
endif
|
||||
! call search_key_value_big_interval(key, value, map%key, map%value, map%n_elements, idx, ibegin, iend)
|
||||
end
|
||||
|
||||
|
||||
subroutine map_get_many(map, key, value, sze)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer, intent(in) :: sze
|
||||
integer(key_kind), intent(in) :: key(sze)
|
||||
real(integral_kind), intent(out) :: value(sze)
|
||||
integer :: i
|
||||
integer(map_size_kind) :: idx_cache
|
||||
integer(cache_map_size_kind) :: ibegin, iend
|
||||
integer(cache_map_size_kind), allocatable :: idx(:)
|
||||
!DIR$ ATTRIBUTES ALIGN : 64 :: idx
|
||||
|
||||
allocate(idx(sze))
|
||||
do i=1,sze
|
||||
idx_cache = shiftr(key(i),map_shift)
|
||||
iend = map%map(idx_cache)%n_elements
|
||||
!DIR$ FORCEINLINE
|
||||
call search_key_big_interval(key(i),map%map(idx_cache)%key, iend, idx(i), 1, iend)
|
||||
enddo
|
||||
do i=1,sze
|
||||
idx_cache = shiftr(key(i),map_shift)
|
||||
if (idx(i) > 0) then
|
||||
value(i) = map%map(idx_cache)%value(idx(i))
|
||||
else
|
||||
value(i) = 0.
|
||||
endif
|
||||
enddo
|
||||
deallocate(idx)
|
||||
end
|
||||
|
||||
subroutine map_exists_many(map, key, sze)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer, intent(in) :: sze
|
||||
integer(key_kind), intent(inout) :: key(sze)
|
||||
integer :: i
|
||||
integer(map_size_kind) :: idx_cache, idx_cache_prev
|
||||
integer(cache_map_size_kind) :: ibegin, iend
|
||||
integer(cache_map_size_kind), allocatable :: idx(:)
|
||||
!DIR$ ATTRIBUTES ALIGN : 64 :: idx
|
||||
|
||||
idx_cache_prev = -1_map_size_kind
|
||||
allocate(idx(sze))
|
||||
do i=1,sze
|
||||
idx_cache = shiftr(key(i),map_shift)
|
||||
iend = map%map(idx_cache)%n_elements
|
||||
if (idx_cache == idx_cache_prev) then
|
||||
if ((idx(i-1) > 0_cache_map_size_kind).and.(idx(i-1) < iend)) then
|
||||
if ((key(i) == key(i-1)+1).and.(map%map(idx_cache)%key(idx(i-1))+1) == key(i)) then
|
||||
idx(i) = idx(i-1)+1
|
||||
cycle
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
!DIR$ FORCEINLINE
|
||||
call search_key_big_interval(key(i),map%map(idx_cache)%key, iend, idx(i), 1, iend)
|
||||
idx_cache_prev = idx_cache
|
||||
enddo
|
||||
do i=1,sze
|
||||
idx_cache = shiftr(key(i),map_shift)
|
||||
if (idx(i) <= 0) then
|
||||
key(i) = 0_key_kind
|
||||
endif
|
||||
enddo
|
||||
deallocate(idx)
|
||||
end
|
||||
|
||||
subroutine search_key_big(key,X,sze,idx)
|
||||
use map_module
|
||||
implicit none
|
||||
integer(cache_map_size_kind), intent(in) :: sze
|
||||
integer(key_kind) , intent(in) :: key
|
||||
integer(cache_key_kind) , intent(in) :: X(sze)
|
||||
integer(cache_map_size_kind), intent(out) :: idx
|
||||
|
||||
call search_key_big_interval(key,X,sze,idx,1,sze)
|
||||
end
|
||||
|
||||
|
||||
subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
|
||||
use map_module
|
||||
implicit none
|
||||
integer(cache_map_size_kind), intent(in) :: sze
|
||||
integer(key_kind) , intent(in) :: key
|
||||
integer(cache_key_kind) , intent(in) :: X(sze)
|
||||
integer(cache_map_size_kind), intent(in) :: ibegin_in, iend_in
|
||||
integer(cache_map_size_kind), intent(out) :: idx
|
||||
|
||||
integer(cache_map_size_kind) :: istep, ibegin, iend, i
|
||||
integer(cache_key_kind) :: cache_key
|
||||
|
||||
if (sze /= 0) then
|
||||
continue
|
||||
else
|
||||
idx = -1
|
||||
return
|
||||
endif
|
||||
cache_key = int(iand(key,map_mask),2)
|
||||
ibegin = min(ibegin_in,sze)
|
||||
iend = min(iend_in,sze)
|
||||
if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then
|
||||
|
||||
istep = shiftr(iend-ibegin,1)
|
||||
idx = ibegin + istep
|
||||
do while (istep > 4)
|
||||
idx = ibegin + istep
|
||||
! TODO : Cache misses
|
||||
if (cache_key < X(idx)) then
|
||||
iend = idx
|
||||
istep = shiftr(idx-ibegin,1)
|
||||
idx = ibegin + istep
|
||||
if (cache_key < X(idx)) then
|
||||
iend = idx
|
||||
istep = shiftr(idx-ibegin,1)
|
||||
cycle
|
||||
else if (cache_key > X(idx)) then
|
||||
ibegin = idx
|
||||
istep = shiftr(iend-idx,1)
|
||||
cycle
|
||||
else
|
||||
return
|
||||
endif
|
||||
else if (cache_key > X(idx)) then
|
||||
ibegin = idx
|
||||
istep = shiftr(iend-idx,1)
|
||||
idx = idx + istep
|
||||
if (cache_key < X(idx)) then
|
||||
iend = idx
|
||||
istep = shiftr(idx-ibegin,1)
|
||||
cycle
|
||||
else if (cache_key > X(idx)) then
|
||||
ibegin = idx
|
||||
istep = shiftr(iend-idx,1)
|
||||
cycle
|
||||
else
|
||||
return
|
||||
endif
|
||||
else
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
idx = ibegin
|
||||
if (min(iend_in,sze) > ibegin+4) then
|
||||
iend = ibegin+4
|
||||
!DIR$ LOOP COUNT MAX(4)
|
||||
do while (cache_key > X(idx))
|
||||
idx = idx+1
|
||||
end do
|
||||
else
|
||||
!DIR$ LOOP COUNT MAX(4)
|
||||
do while (cache_key > X(idx))
|
||||
idx = idx+1
|
||||
if (idx == iend) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
endif
|
||||
if (cache_key /= X(idx)) then
|
||||
idx = 1-idx
|
||||
endif
|
||||
return
|
||||
|
||||
else
|
||||
|
||||
if (cache_key < X(ibegin)) then
|
||||
idx = -ibegin
|
||||
return
|
||||
endif
|
||||
if (cache_key > X(iend)) then
|
||||
idx = -iend
|
||||
return
|
||||
endif
|
||||
if (cache_key == X(ibegin)) then
|
||||
idx = ibegin
|
||||
return
|
||||
endif
|
||||
if (cache_key == X(iend)) then
|
||||
idx = iend
|
||||
return
|
||||
endif
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in)
|
||||
use map_module
|
||||
implicit none
|
||||
integer(cache_map_size_kind), intent(in) :: sze
|
||||
integer(key_kind) , intent(in) :: key
|
||||
real(integral_kind) , intent(out) :: value
|
||||
integer(cache_key_kind) , intent(in) :: X(sze)
|
||||
real(integral_kind) , intent(in) :: Y(sze)
|
||||
integer(cache_map_size_kind), intent(in) :: ibegin_in, iend_in
|
||||
integer(cache_map_size_kind), intent(out) :: idx
|
||||
|
||||
integer(cache_map_size_kind) :: istep, ibegin, iend, i
|
||||
integer(cache_key_kind) :: cache_key
|
||||
|
||||
if (sze /= 0) then
|
||||
continue
|
||||
else
|
||||
idx = -1
|
||||
value = 0.d0
|
||||
return
|
||||
endif
|
||||
cache_key = int(iand(key,map_mask),2)
|
||||
ibegin = min(ibegin_in,sze)
|
||||
iend = min(iend_in,sze)
|
||||
if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then
|
||||
|
||||
istep = shiftr(iend+ibegin,1)
|
||||
idx = ibegin + istep
|
||||
do while (istep > 4)
|
||||
idx = ibegin + istep
|
||||
! TODO : Cache misses
|
||||
if (cache_key < X(idx)) then
|
||||
iend = idx
|
||||
istep = shiftr(idx-ibegin,1)
|
||||
idx = ibegin + istep
|
||||
if (cache_key < X(idx)) then
|
||||
iend = idx
|
||||
istep = shiftr(idx-ibegin,1)
|
||||
cycle
|
||||
else if (cache_key > X(idx)) then
|
||||
ibegin = idx
|
||||
istep = shiftr(iend-idx,1)
|
||||
cycle
|
||||
else
|
||||
value = Y(idx)
|
||||
return
|
||||
endif
|
||||
else if (cache_key > X(idx)) then
|
||||
ibegin = idx
|
||||
istep = shiftr(iend-idx,1)
|
||||
idx = idx + istep
|
||||
if (cache_key < X(idx)) then
|
||||
iend = idx
|
||||
istep = shiftr(idx-ibegin,1)
|
||||
cycle
|
||||
else if (cache_key > X(idx)) then
|
||||
ibegin = idx
|
||||
istep = shiftr(iend-idx,1)
|
||||
cycle
|
||||
else
|
||||
value = Y(idx)
|
||||
return
|
||||
endif
|
||||
else
|
||||
value = Y(idx)
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
idx = ibegin
|
||||
if (min(iend_in,sze) > ibegin+4) then
|
||||
iend = ibegin+4
|
||||
!DIR$ LOOP COUNT MAX(4)
|
||||
do while (cache_key > X(idx))
|
||||
idx = idx+1
|
||||
end do
|
||||
else
|
||||
!DIR$ LOOP COUNT MAX(4)
|
||||
do while (cache_key > X(idx))
|
||||
idx = idx+1
|
||||
if (idx == iend) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
endif
|
||||
if (cache_key /= X(idx)) then
|
||||
idx = 1-idx
|
||||
value = 0.d0
|
||||
else
|
||||
value = Y(idx)
|
||||
endif
|
||||
return
|
||||
|
||||
else
|
||||
|
||||
if (cache_key < X(ibegin)) then
|
||||
idx = -ibegin
|
||||
value = 0.d0
|
||||
return
|
||||
endif
|
||||
if (cache_key > X(iend)) then
|
||||
idx = -iend
|
||||
value = 0.d0
|
||||
return
|
||||
endif
|
||||
if (cache_key == X(ibegin)) then
|
||||
idx = ibegin
|
||||
value = Y(idx)
|
||||
return
|
||||
endif
|
||||
if (cache_key == X(iend)) then
|
||||
idx = iend
|
||||
value = Y(idx)
|
||||
return
|
||||
endif
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine get_cache_map_n_elements_max(map,n_elements_max)
|
||||
use map_module
|
||||
implicit none
|
||||
! Returns the size of the largest cache_map
|
||||
type (map_type), intent(in) :: map
|
||||
integer(cache_map_size_kind), intent(out) :: n_elements_max
|
||||
integer(map_size_kind) :: i
|
||||
n_elements_max = 0_cache_map_size_kind
|
||||
do i=0_8,map%map_size
|
||||
n_elements_max = max(n_elements_max, map%map(i)%n_elements)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine get_cache_map(map,map_idx,keys,values,n_elements)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(in) :: map
|
||||
integer(map_size_kind), intent(in) :: map_idx
|
||||
integer(cache_map_size_kind), intent(inout) :: n_elements
|
||||
integer(key_kind), intent(out) :: keys(n_elements)
|
||||
double precision, intent(out) :: values(n_elements)
|
||||
integer(cache_map_size_kind) :: i
|
||||
integer(key_kind) :: shift
|
||||
|
||||
shift = shiftl(map_idx,map_shift)
|
||||
|
||||
n_elements = map%map(map_idx)%n_elements
|
||||
do i=1,n_elements
|
||||
keys(i) = map%map(map_idx)%key(i) + shift
|
||||
values(i) = map%map(map_idx)%value(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
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Reference in New Issue
Block a user