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https://github.com/pfloos/quack
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fix bug in eDFT
This commit is contained in:
parent
6a0bf1f8ce
commit
002e653cbb
38
input/basis
38
input/basis
@ -1,30 +1,16 @@
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1 6
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1 6
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S 8
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S 4
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1 2940.0000000 0.0006800
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1 234.0000000 0.0025870
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2 441.2000000 0.0052360
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2 35.1600000 0.0195330
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3 100.5000000 0.0266060
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3 7.9890000 0.0909980
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4 28.4300000 0.0999930
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4 2.2120000 0.2720500
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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S 1
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S 1
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1 0.0589000 1.0000000
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1 0.6669000 1.0000000
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P 3
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S 1
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1 3.6190000 0.0291110
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1 0.2089000 1.0000000
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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P 1
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P 1
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1 0.0601800 1.0000000
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1 3.0440000 1.0000000
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P 1
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1 0.7580000 1.0000000
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D 1
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D 1
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1 0.2380000 1.0000000
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1 1.9650000 1.0000000
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@ -3,7 +3,7 @@
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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T F F
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T F F
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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F F F T F T T
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F T F F F F F
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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Be 0.0 0.0 0.0
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He 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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1
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Be 0.0000000000 0.0000000000 0.0000000000
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He 0.0000000000 0.0000000000 0.0000000000
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38
input/weight
38
input/weight
@ -1,30 +1,16 @@
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1 6
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1 6
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S 8
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S 4
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1 2940.0000000 0.0006800
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1 234.0000000 0.0025870
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2 441.2000000 0.0052360
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2 35.1600000 0.0195330
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3 100.5000000 0.0266060
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3 7.9890000 0.0909980
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4 28.4300000 0.0999930
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4 2.2120000 0.2720500
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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S 1
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S 1
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1 0.0589000 1.0000000
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1 0.6669000 1.0000000
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P 3
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S 1
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1 3.6190000 0.0291110
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1 0.2089000 1.0000000
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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P 1
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P 1
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1 0.0601800 1.0000000
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1 3.0440000 1.0000000
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P 1
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1 0.7580000 1.0000000
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D 1
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D 1
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1 0.2380000 1.0000000
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1 1.9650000 1.0000000
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@ -288,7 +288,6 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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! Correlation energy
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! Correlation energy
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call restricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
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call restricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
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! print*,'Done with restricted_correlation_energy'
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! Total energy
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! Total energy
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@ -56,6 +56,10 @@ program eDFT
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write(*,*) '******************************************'
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write(*,*) '******************************************'
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write(*,*)
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write(*,*)
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! Test numgrid
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! call test_numgrid()
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Read input information
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! Read input information
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -24,15 +24,17 @@ subroutine restricted_density_matrix(nBas,nEns,nO,c,P)
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! Ground state density matrix
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! Ground state density matrix
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iEns = 1
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iEns = 1
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P(:,:,iEns) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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P(:,:,iEns) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Doubly-excited state density matrix
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! Doubly-excited state density matrix
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iEns = 2
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iEns = 2
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if(nO > 1) then
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if(nO > 1) then
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P(:,:,iEns) = 2d0*matmul(c(:,1:nO-1),transpose(c(:,1:nO-1)))
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P(:,:,iEns) = 2d0*matmul(c(:,1:nO-1),transpose(c(:,1:nO-1)))
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else
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P(:,:,iEns) = 0d0
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end if
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end if
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P(:,:,iEns) = P(:,:,iEns) + 2d0*matmul(c(:,nO+1:nO+1),transpose(c(:,nO+1:nO+1)))
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P(:,:,iEns) = P(:,:,iEns) + 2d0*matmul(c(:,nO+1:nO+1),transpose(c(:,nO+1:nO+1)))
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@ -69,7 +69,7 @@ subroutine test_numgrid
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alpha_min(2) = 0.2753d0
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alpha_min(2) = 0.2753d0
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alpha_min(3) = 1.185d0
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alpha_min(3) = 1.185d0
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open(unit=io_unit, file='../test/reference_grid/cc-pVDZ.txt', access='sequential', action='read')
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open(unit=io_unit, file='/Users/loos/Work/numgrid/test/reference_grid/cc-pVDZ.txt', access='sequential', action='read')
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context = numgrid_new_atom_grid(radial_precision, &
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context = numgrid_new_atom_grid(radial_precision, &
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min_num_angular_points, &
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min_num_angular_points, &
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