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https://github.com/pfloos/quack
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debug numgrid
This commit is contained in:
parent
1e65d1cf1f
commit
ddb940de48
35
input/basis
35
input/basis
@ -1,9 +1,30 @@
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1 3
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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1 6
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S 8
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1 2940.0000000 0.0006800
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2 441.2000000 0.0052360
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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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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1 0.2976000 1.0000000
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1 0.0589000 1.0000000
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P 3
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1 3.6190000 0.0291110
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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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1 1.2750000 1.0000000
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1 0.0601800 1.0000000
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D 1
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1 0.2380000 1.0000000
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@ -13,7 +13,7 @@
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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1 RMFL20
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1 RVWN5
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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@ -21,4 +21,4 @@
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.50000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.0000001 T 5 1 1
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32 0.00001 T 5 1 1
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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 2 2 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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Be 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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He 0.0000000000 0.0000000000 0.0000000000
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Be 0.0000000000 0.0000000000 0.0000000000
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35
input/weight
35
input/weight
@ -1,9 +1,30 @@
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1 3
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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1 6
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S 8
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1 2940.0000000 0.0006800
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2 441.2000000 0.0052360
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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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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1 0.2976000 1.0000000
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1 0.0589000 1.0000000
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P 3
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1 3.6190000 0.0291110
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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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1 1.2750000 1.0000000
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1 0.0601800 1.0000000
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D 1
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1 0.2380000 1.0000000
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@ -53,13 +53,9 @@ subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_m
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do iNuc=1,nNuc
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context = numgrid_new_atom_grid(radial_precision, &
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min_num_angular_points, &
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max_num_angular_points, &
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int(ZNuc(iNuc)), &
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max_exponent(iNuc), &
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max_ang_mom(iNuc), &
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min_exponent(iNuc,:) )
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context = numgrid_new_atom_grid(radial_precision,min_num_angular_points,max_num_angular_points, &
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int(ZNuc(iNuc)),max_exponent(iNuc),max_ang_mom(iNuc), &
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min_exponent(iNuc,1:max_ang_mom(iNuc)+1))
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nGrid = nGrid + numgrid_get_num_grid_points(context)
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@ -58,28 +58,16 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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do iNuc=1,nNuc
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context = numgrid_new_atom_grid(radial_precision, &
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min_num_angular_points, &
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max_num_angular_points, &
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int(ZNuc(iNuc)), &
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max_exponent(iNuc), &
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max_ang_mom(iNuc), &
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min_exponent(iNuc,:) )
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context = numgrid_new_atom_grid(radial_precision,min_num_angular_points,max_num_angular_points, &
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int(ZNuc(iNuc)),max_exponent(iNuc),max_ang_mom(iNuc), &
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min_exponent(iNuc,1:max_ang_mom(iNuc)+1))
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center_index = iNuc - 1
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num_points = numgrid_get_num_grid_points(context)
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call numgrid_get_grid(context, &
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nNuc, &
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center_index, &
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rNuc(:,1), &
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rNuc(:,2), &
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rNuc(:,3), &
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int(ZNuc(:)), &
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root(1,iG+1:num_points), &
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root(2,iG+1:num_points), &
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root(3,iG+1:num_points), &
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weight(iG+1:num_points) )
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call numgrid_get_grid(context,nNuc,center_index,rNuc(:,1),rNuc(:,2),rNuc(:,3),int(ZNuc(:)), &
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root(1,iG+1:num_points),root(2,iG+1:num_points),root(3,iG+1:num_points), &
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weight(iG+1:num_points))
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iG = iG + num_points
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@ -133,18 +133,18 @@ program eDFT
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!------------------------------------------------------------------------
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! Construct quadrature grid
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!------------------------------------------------------------------------
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call read_grid(SGn,nRad,nAng,nGrid)
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radial_precision = 1d-7
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call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
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nGrid = nRad*nAng
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call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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radial_precision,nRad,nAng,nGrid)
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! call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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! radial_precision,nRad,nAng,nGrid)
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allocate(root(ncart,nGrid),weight(nGrid))
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call build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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radial_precision,nRad,nAng,nGrid,weight,root)
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call quadrature_grid(nRad,nAng,nGrid,root,weight)
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! call quadrature_grid(nRad,nAng,nGrid,root,weight)
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! call build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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! radial_precision,nRad,nAng,nGrid,weight,root)
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!------------------------------------------------------------------------
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! Calculate AO values at grid points
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@ -1,4 +1,4 @@
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subroutine read_grid(SGn,nRad,nAng,nGrid)
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subroutine read_grid(SGn,radial_precision,nRad,nAng)
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! Read grid type
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@ -10,9 +10,9 @@ subroutine read_grid(SGn,nRad,nAng,nGrid)
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! Output variables
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double precision,intent(out) :: radial_precision
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integer,intent(out) :: nRad
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integer,intent(out) :: nAng
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integer,intent(out) :: nGrid
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write(*,*)'----------------------------------------------------------'
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write(*,'(A22,I1)')' Quadrature grid: SG-',SGn
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@ -21,18 +21,22 @@ subroutine read_grid(SGn,nRad,nAng,nGrid)
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select case (SGn)
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case(0)
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nRad = 23
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nAng = 170
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radial_precision = 1d-5
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nRad = 23
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nAng = 170
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case(1)
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radial_precision = 1d-7
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nRad = 50
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nAng = 194
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case(2)
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radial_precision = 1d-9
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nRad = 75
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nAng = 302
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case(3)
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radial_precision = 1d-11
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nRad = 99
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nAng = 590
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@ -42,6 +46,4 @@ subroutine read_grid(SGn,nRad,nAng,nGrid)
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end select
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nGrid = nRad*nAng
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end subroutine read_grid
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