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fix bug in eDFT

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This commit is contained in:
Pierre-Francois Loos 2020-03-23 08:53:19 +01:00
parent 6a0bf1f8ce
commit 002e653cbb
9 changed files with 37 additions and 60 deletions
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38
input/basis
View File

@ -1,30 +1,16 @@
1 6
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 1
1 0.0589000 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
1 0.6669000 1.0000000
S 1
1 0.2089000 1.0000000
P 1
1 0.0601800 1.0000000
1 3.0440000 1.0000000
P 1
1 0.7580000 1.0000000
D 1
1 0.2380000 1.0000000
1 1.9650000 1.0000000

2
input/methods
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@ -3,7 +3,7 @@
# MP2 MP3 MP2-F12
T F F
# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
F F F T F T T
F T F F F F F
# CIS RPA RPAx ppRPA ADC
F F F F F
# G0F2 evGF2 G0F3 evGF3

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
1 1 1 0 0
# Znuc x y z
Be 0.0 0.0 0.0
He 0.0 0.0 0.0

2
input/molecule.xyz
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@ -1,3 +1,3 @@
1
Be 0.0000000000 0.0000000000 0.0000000000
He 0.0000000000 0.0000000000 0.0000000000

38
input/weight
View File

@ -1,30 +1,16 @@
1 6
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 1
1 0.0589000 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
1 0.6669000 1.0000000
S 1
1 0.2089000 1.0000000
P 1
1 0.0601800 1.0000000
1 3.0440000 1.0000000
P 1
1 0.7580000 1.0000000
D 1
1 0.2380000 1.0000000
1 1.9650000 1.0000000

1
src/eDFT/GOK_RKS.f90
View File

@ -288,7 +288,6 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
! Correlation energy
call restricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
! print*,'Done with restricted_correlation_energy'
! Total energy

4
src/eDFT/eDFT.f90
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@ -56,6 +56,10 @@ program eDFT
write(*,*) '******************************************'
write(*,*)
! Test numgrid
! call test_numgrid()
!------------------------------------------------------------------------
! Read input information
!------------------------------------------------------------------------

6
src/eDFT/restricted_density_matrix.f90
View File

@ -24,15 +24,17 @@ subroutine restricted_density_matrix(nBas,nEns,nO,c,P)
! Ground state density matrix
iEns = 1
P(:,:,iEns) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Doubly-excited state density matrix
iEns = 2
if(nO > 1) then
P(:,:,iEns) = 2d0*matmul(c(:,1:nO-1),transpose(c(:,1:nO-1)))
else
P(:,:,iEns) = 0d0
end if
P(:,:,iEns) = P(:,:,iEns) + 2d0*matmul(c(:,nO+1:nO+1),transpose(c(:,nO+1:nO+1)))

2
src/eDFT/test_explicit.f90
View File

@ -69,7 +69,7 @@ subroutine test_numgrid
alpha_min(2) = 0.2753d0
alpha_min(3) = 1.185d0
open(unit=io_unit, file='../test/reference_grid/cc-pVDZ.txt', access='sequential', action='read')
open(unit=io_unit, file='/Users/loos/Work/numgrid/test/reference_grid/cc-pVDZ.txt', access='sequential', action='read')
context = numgrid_new_atom_grid(radial_precision, &
min_num_angular_points, &