mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
numgrid test
This commit is contained in:
parent
002e653cbb
commit
a8d26d6e36
@ -2,4 +2,4 @@
|
||||
2 1 1 0 0
|
||||
# Znuc x y z
|
||||
H 0. 0. 0.
|
||||
H 0. 0. 2.3
|
||||
H 0. 0. 1.4
|
||||
|
||||
12
input/basis
12
input/basis
@ -1,4 +1,4 @@
|
||||
1 6
|
||||
1 9
|
||||
S 4
|
||||
1 234.0000000 0.0025870
|
||||
2 35.1600000 0.0195330
|
||||
@ -8,9 +8,17 @@ S 1
|
||||
1 0.6669000 1.0000000
|
||||
S 1
|
||||
1 0.2089000 1.0000000
|
||||
S 1
|
||||
1 0.0513800 1.0000000
|
||||
P 1
|
||||
1 3.0440000 1.0000000
|
||||
P 1
|
||||
1 0.7580000 1.0000000
|
||||
P 1
|
||||
1 0.1993000 1.0000000
|
||||
D 1
|
||||
1 1.9650000 1.0000000
|
||||
1 1.9650000 1.0000000
|
||||
D 1
|
||||
1 0.4592000 1.0000000
|
||||
|
||||
|
||||
|
||||
@ -13,7 +13,7 @@
|
||||
# GGA = 2:
|
||||
# Hybrid = 4:
|
||||
# Hartree-Fock = 666
|
||||
1 RVWN5
|
||||
1 RMFL20
|
||||
# quadrature grid SG-n
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
# MP2 MP3 MP2-F12
|
||||
T F F
|
||||
# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
|
||||
F T F F F F F
|
||||
F F F F F F F
|
||||
# CIS RPA RPAx ppRPA ADC
|
||||
F F F F F
|
||||
# G0F2 evGF2 G0F3 evGF3
|
||||
@ -11,6 +11,6 @@
|
||||
# G0W0 evGW qsGW
|
||||
F F F
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
T F F
|
||||
# MCMP2
|
||||
F
|
||||
|
||||
12
input/weight
12
input/weight
@ -1,4 +1,4 @@
|
||||
1 6
|
||||
1 9
|
||||
S 4
|
||||
1 234.0000000 0.0025870
|
||||
2 35.1600000 0.0195330
|
||||
@ -8,9 +8,17 @@ S 1
|
||||
1 0.6669000 1.0000000
|
||||
S 1
|
||||
1 0.2089000 1.0000000
|
||||
S 1
|
||||
1 0.0513800 1.0000000
|
||||
P 1
|
||||
1 3.0440000 1.0000000
|
||||
P 1
|
||||
1 0.7580000 1.0000000
|
||||
P 1
|
||||
1 0.1993000 1.0000000
|
||||
D 1
|
||||
1 1.9650000 1.0000000
|
||||
1 1.9650000 1.0000000
|
||||
D 1
|
||||
1 0.4592000 1.0000000
|
||||
|
||||
|
||||
|
||||
@ -669,9 +669,9 @@ program QuAcK
|
||||
if(doG0T0) then
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta, &
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
! call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
|
||||
! singlet_manifold,triplet_manifold,linGW,eta, &
|
||||
! nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
|
||||
call cpu_time(end_G0T0)
|
||||
|
||||
@ -222,6 +222,16 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
||||
|
||||
end do
|
||||
|
||||
! do p=nC+1,nBas-nR
|
||||
! do i=nC+1,nO
|
||||
! do ab=1,nVV
|
||||
! print*,p,i,ab,rho1(p,i,ab)
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! call matout(nVV,nOO,Y1)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine excitation_density_Tmatrix
|
||||
|
||||
@ -25,7 +25,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
|
||||
! Define the chemical potential
|
||||
|
||||
eF = e(nO) + e(nO+1)
|
||||
eF = 0d0
|
||||
! eF = 0d0
|
||||
|
||||
! Build C matrix for the singlet manifold
|
||||
|
||||
|
||||
@ -25,7 +25,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
|
||||
! Define the chemical potential
|
||||
|
||||
eF = e(nO) + e(nO+1)
|
||||
eF = 0d0
|
||||
! eF = 0d0
|
||||
|
||||
! Build the D matrix for the singlet manifold
|
||||
|
||||
|
||||
@ -92,10 +92,6 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||
X1(:,:),Y1(:,:),rho1(:,:,:), &
|
||||
X2(:,:),Y2(:,:),rho2(:,:,:))
|
||||
|
||||
|
||||
|
||||
rho2(:,:,:) = 0d0
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute T-matrix version of the self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
@ -9,17 +9,17 @@ subroutine AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,E
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nShell
|
||||
double precision,intent(in) :: CenterShell(maxShell,3)
|
||||
double precision,intent(in) :: CenterShell(maxShell,ncart)
|
||||
integer,intent(in) :: TotAngMomShell(maxShell)
|
||||
integer,intent(in) :: KShell(maxShell)
|
||||
double precision,intent(in) :: DShell(maxShell,maxK)
|
||||
double precision,intent(in) :: ExpShell(maxShell,maxK)
|
||||
double precision,intent(in) :: root(3,nGrid)
|
||||
double precision,intent(in) :: root(ncart,nGrid)
|
||||
integer,intent(in) :: nGrid
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: atot,nShellFunction,a(3)
|
||||
integer :: atot,nShellFunction,a(ncart)
|
||||
integer,allocatable :: ShellFunction(:,:)
|
||||
double precision :: rASq,xA,yA,zA,norm_coeff,prim
|
||||
|
||||
@ -28,7 +28,7 @@ subroutine AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,E
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: AO(nBas,nGrid)
|
||||
double precision,intent(out) :: dAO(3,nBas,nGrid)
|
||||
double precision,intent(out) :: dAO(ncart,nBas,nGrid)
|
||||
|
||||
! Initialization
|
||||
|
||||
|
||||
@ -56,15 +56,11 @@ program eDFT
|
||||
write(*,*) '******************************************'
|
||||
write(*,*)
|
||||
|
||||
! Test numgrid
|
||||
|
||||
! call test_numgrid()
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read input information
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Read number of atoms, number of electrons of the system
|
||||
! Read number of atoms, number of electroes of the system
|
||||
! nC = number of core orbitals
|
||||
! nO = number of occupied orbitals
|
||||
! nV = number of virtual orbitals (see below)
|
||||
@ -107,7 +103,7 @@ program eDFT
|
||||
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), &
|
||||
X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),F(nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
! Read integrals
|
||||
|
||||
call cpu_time(start_int)
|
||||
|
||||
@ -133,6 +129,10 @@ program eDFT
|
||||
allocate(root(ncart,nGrid),weight(nGrid))
|
||||
call quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
! Test numgrid
|
||||
|
||||
! call test_numgrid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,nRad,nAng,nGrid,root,weight)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Calculate AO values at grid points
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -7,7 +7,9 @@ subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nRad,nAng,nGrid
|
||||
integer,intent(in) :: nRad
|
||||
integer,intent(in) :: nAng
|
||||
integer,intent(in) :: nGrid
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -20,12 +22,12 @@ subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: root(3,nGrid)
|
||||
double precision,intent(out) :: root(ncart,nGrid)
|
||||
double precision,intent(out) :: weight(nGrid)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Radius(nRad),RadWeight(nRad),XYZ(3,nAng),XYZWeight(nAng))
|
||||
allocate(Radius(nRad),RadWeight(nRad),XYZ(ncart,nAng),XYZWeight(nAng))
|
||||
|
||||
! Findthe radial grid
|
||||
|
||||
@ -49,7 +51,7 @@ subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
write(*,50)
|
||||
write(*,20)
|
||||
do j = 1,nAng
|
||||
write(*,60) j,(XYZ(k,j),k=1,3), XYZWeight(j)
|
||||
write(*,60) j,(XYZ(k,j),k=1,ncart), XYZWeight(j)
|
||||
end do
|
||||
write(*,20)
|
||||
|
||||
|
||||
@ -1,156 +0,0 @@
|
||||
subroutine test_numgrid
|
||||
|
||||
! in this test we compute the grid for O
|
||||
! in the presence of two H in the H2O molecule
|
||||
|
||||
use numgrid
|
||||
use, intrinsic :: iso_c_binding, only: c_ptr
|
||||
|
||||
implicit none
|
||||
|
||||
real(8) :: radial_precision
|
||||
integer :: min_num_angular_points
|
||||
integer :: max_num_angular_points
|
||||
integer :: num_centers
|
||||
integer :: proton_charges(3)
|
||||
real(8) :: x_coordinates_bohr(3)
|
||||
real(8) :: y_coordinates_bohr(3)
|
||||
real(8) :: z_coordinates_bohr(3)
|
||||
real(8) :: alpha_max
|
||||
integer :: max_l_quantum_number
|
||||
real(8) :: alpha_min(3)
|
||||
integer :: num_points
|
||||
integer :: num_radial_points
|
||||
integer :: num_angular_points
|
||||
real(8), allocatable :: grid_x_bohr(:)
|
||||
real(8), allocatable :: grid_y_bohr(:)
|
||||
real(8), allocatable :: grid_z_bohr(:)
|
||||
real(8), allocatable :: grid_w(:)
|
||||
real(8), allocatable :: angular_grid_x_bohr(:)
|
||||
real(8), allocatable :: angular_grid_y_bohr(:)
|
||||
real(8), allocatable :: angular_grid_z_bohr(:)
|
||||
real(8), allocatable :: angular_grid_w(:)
|
||||
real(8), allocatable :: radial_grid_r_bohr(:)
|
||||
real(8), allocatable :: radial_grid_w(:)
|
||||
integer :: center_index
|
||||
integer, parameter :: io_unit = 13
|
||||
real(8) :: ref(4), own(4)
|
||||
integer :: ipoint
|
||||
integer :: j
|
||||
real(8) :: error
|
||||
type(c_ptr) :: context
|
||||
|
||||
radial_precision = 1.0d-12
|
||||
min_num_angular_points = 86
|
||||
max_num_angular_points = 302
|
||||
|
||||
num_centers = 3
|
||||
|
||||
proton_charges(1) = 8
|
||||
proton_charges(2) = 1
|
||||
proton_charges(3) = 1
|
||||
|
||||
x_coordinates_bohr(1) = 0.0d0
|
||||
x_coordinates_bohr(2) = 1.43d0
|
||||
x_coordinates_bohr(3) = -1.43d0
|
||||
|
||||
y_coordinates_bohr(1) = 0.0d0
|
||||
y_coordinates_bohr(2) = 0.0d0
|
||||
y_coordinates_bohr(3) = 0.0d0
|
||||
|
||||
z_coordinates_bohr(1) = 0.0d0
|
||||
z_coordinates_bohr(2) = 1.1d0
|
||||
z_coordinates_bohr(3) = 1.1d0
|
||||
|
||||
! oxygen
|
||||
alpha_max = 11720.0d0
|
||||
max_l_quantum_number = 2
|
||||
alpha_min(1) = 0.3023d0
|
||||
alpha_min(2) = 0.2753d0
|
||||
alpha_min(3) = 1.185d0
|
||||
|
||||
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, &
|
||||
max_num_angular_points, &
|
||||
proton_charges(1), &
|
||||
alpha_max, &
|
||||
max_l_quantum_number, &
|
||||
alpha_min)
|
||||
|
||||
num_points = numgrid_get_num_grid_points(context)
|
||||
if (num_points /= 16364) stop 1
|
||||
|
||||
allocate(grid_x_bohr(num_points))
|
||||
allocate(grid_y_bohr(num_points))
|
||||
allocate(grid_z_bohr(num_points))
|
||||
allocate(grid_w(num_points))
|
||||
|
||||
center_index = 0
|
||||
|
||||
call numgrid_get_grid(context, &
|
||||
num_centers, &
|
||||
center_index, &
|
||||
x_coordinates_bohr, &
|
||||
y_coordinates_bohr, &
|
||||
z_coordinates_bohr, &
|
||||
proton_charges, &
|
||||
grid_x_bohr, &
|
||||
grid_y_bohr, &
|
||||
grid_z_bohr, &
|
||||
grid_w)
|
||||
|
||||
do ipoint = 1, num_points
|
||||
read(io_unit, *) ref(1), ref(2), ref(3), ref(4)
|
||||
own(1) = grid_x_bohr(ipoint)
|
||||
own(2) = grid_y_bohr(ipoint)
|
||||
own(3) = grid_z_bohr(ipoint)
|
||||
own(4) = grid_w(ipoint)
|
||||
do j = 1, 4
|
||||
error = own(j) - ref(j)
|
||||
if (dabs(ref(j)) > 1.0e-15) error = error/ref(j)
|
||||
if (dabs(error) > 1.0e-5) stop 1
|
||||
end do
|
||||
end do
|
||||
close(io_unit)
|
||||
|
||||
deallocate(grid_x_bohr)
|
||||
deallocate(grid_y_bohr)
|
||||
deallocate(grid_z_bohr)
|
||||
deallocate(grid_w)
|
||||
|
||||
num_radial_points = numgrid_get_num_radial_grid_points(context)
|
||||
if (num_radial_points /= 106) stop 1
|
||||
|
||||
allocate(radial_grid_r_bohr(num_radial_points))
|
||||
allocate(radial_grid_w(num_radial_points))
|
||||
|
||||
call numgrid_get_radial_grid(context, &
|
||||
radial_grid_r_bohr, &
|
||||
radial_grid_w)
|
||||
|
||||
deallocate(radial_grid_r_bohr)
|
||||
deallocate(radial_grid_w)
|
||||
|
||||
num_angular_points = 14
|
||||
|
||||
allocate(angular_grid_x_bohr(num_angular_points))
|
||||
allocate(angular_grid_y_bohr(num_angular_points))
|
||||
allocate(angular_grid_z_bohr(num_angular_points))
|
||||
allocate(angular_grid_w(num_angular_points))
|
||||
|
||||
call numgrid_get_angular_grid(num_angular_points, &
|
||||
angular_grid_x_bohr, &
|
||||
angular_grid_y_bohr, &
|
||||
angular_grid_z_bohr, &
|
||||
angular_grid_w)
|
||||
|
||||
deallocate(angular_grid_x_bohr)
|
||||
deallocate(angular_grid_y_bohr)
|
||||
deallocate(angular_grid_z_bohr)
|
||||
deallocate(angular_grid_w)
|
||||
|
||||
call numgrid_free_atom_grid(context)
|
||||
|
||||
end subroutine
|
||||
Loading…
Reference in New Issue
Block a user