numgrid test

examples/molecule.H2

@@ -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

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        
+D   1
+  1      0.4592000              1.0000000
+
+

input/dft

@@ -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)

input/methods

@@ -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

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        
+D   1
+  1      0.4592000              1.0000000
+
+

src/QuAcK/QuAcK.f90

@@ -669,9 +669,9 @@ program QuAcK
   if(doG0T0) then
     
     call cpu_time(start_G0T0)
-    call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,       &
+!   call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,       &
-              singlet_manifold,triplet_manifold,linGW,eta, &  
+!             singlet_manifold,triplet_manifold,linGW,eta, &  
-              nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
+!             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)

src/QuAcK/excitation_density_Tmatrix.f90

@@ -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

src/QuAcK/linear_response_C_pp.f90

@@ -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
 

src/QuAcK/linear_response_D_pp.f90

@@ -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
 

src/QuAcK/soG0T0.f90

@@ -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 
 !----------------------------------------------

src/eDFT/AO_values_grid.f90

@@ -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
 

src/eDFT/eDFT.f90

@@ -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)
@@ -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
 !------------------------------------------------------------------------

src/eDFT/quadrature_grid.f90

@@ -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)
 

src/eDFT/test_explicit.f90

@@ -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