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added the possibility to use no_vvvv integrals from EZFIO
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@ -14,3 +14,22 @@ type: double precision
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doc: threshold on the weight of a given grid point
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interface: ezfio,provider,ocaml
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default: 1.e-20
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[my_grid_becke]
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type: logical
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doc: if True, the number of angular and radial grid points are read from EZFIO
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interface: ezfio,provider,ocaml
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default: False
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[my_n_pt_r_grid]
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type: integer
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doc: Number of radial grid points given from input
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interface: ezfio,provider,ocaml
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default: 300
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[my_n_pt_a_grid]
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type: integer
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doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
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interface: ezfio,provider,ocaml
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default: 1202
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@ -8,7 +8,8 @@
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!
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! These numbers are automatically set by setting the grid_type_sgn parameter
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END_DOC
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select case (grid_type_sgn)
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if(.not.my_grid_becke)then
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select case (grid_type_sgn)
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case(0)
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n_points_radial_grid = 23
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n_points_integration_angular = 170
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@ -25,6 +26,10 @@ select case (grid_type_sgn)
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write(*,*) '!!! Quadrature grid not available !!!'
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stop
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end select
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else
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n_points_radial_grid = my_n_pt_r_grid
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n_points_integration_angular = my_n_pt_a_grid
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endif
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_points_grid_per_atom]
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32
src/becke_numerical_grid/list_angular_grid
Normal file
32
src/becke_numerical_grid/list_angular_grid
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@ -0,0 +1,32 @@
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0006
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0014
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4334
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4802
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5294
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@ -5,6 +5,7 @@ program casscf
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END_DOC
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call reorder_orbitals_for_casscf
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no_vvvv_integrals = .True.
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touch no_vvvv_integrals
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pt2_max = 0.02
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SOFT_TOUCH no_vvvv_integrals pt2_max
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call run_stochastic_cipsi
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@ -11,3 +11,9 @@ interface: ezfio,provider,ocaml
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default: 1.e-15
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ezfio_name: threshold_mo
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[no_vvvv_integrals]
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type: logical
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doc: If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
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interface: ezfio,provider,ocaml
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default: false
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@ -1,11 +1,11 @@
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BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
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implicit none
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BEGIN_DOC
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!BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
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! implicit none
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! BEGIN_DOC
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! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
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END_DOC
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no_vvvv_integrals = .False.
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END_PROVIDER
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! END_DOC
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!
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! no_vvvv_integrals = .False.
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!END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
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implicit none
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@ -56,6 +56,8 @@ subroutine four_idx_novvvv
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BEGIN_DOC
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! Retransform MO integrals for next CAS-SCF step
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END_DOC
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print*,'Using partial transformation'
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print*,'It will not transform all integrals with at least 3 indices within the virtuals'
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integer :: i,j,k,l,n_integrals
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double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
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double precision, external :: get_ao_two_e_integral
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@ -75,7 +75,6 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
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P_new(0,1) = 0.d0
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P_new(0,2) = 0.d0
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P_new(0,3) = 0.d0
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!DIR$ FORCEINLINE
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call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
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if (fact_k < thresh) then
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@ -1,17 +1,26 @@
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double precision function shank3_f(array,n,nmax)
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double precision function shank_general(array,n,nmax)
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implicit none
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integer, intent(in) :: n,nmax
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double precision, intent(in) :: array(0:nmax) ! array of the partial sums
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integer :: ntmp
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double precision :: shank1(0:nmax),shank2(0:nmax),shank3(0:nmax)
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integer :: ntmp,i
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double precision :: sum(0:nmax),shank1(0:nmax)
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if(n.lt.3)then
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print*,'You asked to Shank a sum but the order is smaller than 3 ...'
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print*,'n = ',n
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print*,'stopping ....'
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stop
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endif
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ntmp = n
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call shank(array,ntmp,nmax,shank1)
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sum = array
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i = 0
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do while(ntmp.ge.2)
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i += 1
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! print*,'i = ',i
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call shank(sum,ntmp,nmax,shank1)
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ntmp = ntmp - 2
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call shank(shank1,ntmp,nmax,shank2)
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ntmp = ntmp - 2
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call shank(shank2,ntmp,nmax,shank3)
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ntmp = ntmp - 2
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shank3_f = shank3(ntmp)
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sum = shank1
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shank_general = shank1(ntmp)
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enddo
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end
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