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Choleskization of the CASSCF
This commit is contained in:
eginer
parent
56450ed043
commit
505d10084c
@ -1,18 +1,25 @@
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BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
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BEGIN_PROVIDER [real*8, bielec_PQxx_array, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
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BEGIN_DOC
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! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
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! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
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!
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! Replaced by the Cholesky-based function bielec_PQxx
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!
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! bielec_PQxx_array : integral (pq|xx) with p,q arbitrary, x core or active
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
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real*8 :: mo_two_e_integral
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print*,''
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print*,'Providing bielec_PQxx_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
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print*,''
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bielec_PQxx(:,:,:,:) = 0.d0
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bielec_PQxx_array(:,:,:,:) = 0.d0
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PROVIDE mo_two_e_integrals_in_map
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
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!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx, &
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!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx_array, &
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!$OMP n_act_orb,mo_integrals_map,list_act)
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!$OMP DO
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@ -20,14 +27,14 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core
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ii=list_core_inact(i)
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do j=i,n_core_inact_orb
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jj=list_core_inact(j)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
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bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx_array(1,1,i,j),mo_integrals_map)
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bielec_PQxx_array(:,:,j,i)=bielec_PQxx_array(:,:,i,j)
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end do
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do j=1,n_act_orb
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jj=list_act(j)
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j3=j+n_core_inact_orb
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
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bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx_array(1,1,i,j3),mo_integrals_map)
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bielec_PQxx_array(:,:,j3,i)=bielec_PQxx_array(:,:,i,j3)
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end do
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end do
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!$OMP END DO
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@ -40,8 +47,8 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core
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do j=i,n_act_orb
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jj=list_act(j)
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j3=j+n_core_inact_orb
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
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bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx_array(1,1,i3,j3),mo_integrals_map)
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bielec_PQxx_array(:,:,j3,i3)=bielec_PQxx_array(:,:,i3,j3)
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end do
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end do
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!$OMP END DO
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@ -52,9 +59,13 @@ END_PROVIDER
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BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
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BEGIN_PROVIDER [real*8, bielec_PxxQ_array, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
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BEGIN_DOC
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! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
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! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
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!
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! Replaced by the Cholesky-based function bielec_PxxQ
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!
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! bielec_PxxQ_array : integral (px|xq) with p,q arbitrary, x core or active
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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@ -62,12 +73,15 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
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double precision, allocatable :: integrals_array(:,:)
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real*8 :: mo_two_e_integral
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print*,''
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print*,'Providing bielec_PxxQ_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
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print*,''
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PROVIDE mo_two_e_integrals_in_map
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bielec_PxxQ = 0.d0
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bielec_PxxQ_array = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
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!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
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!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ_array, &
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!$OMP n_act_orb,mo_integrals_map,list_act)
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allocate(integrals_array(mo_num,mo_num))
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@ -80,8 +94,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
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call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do q=1,mo_num
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do p=1,mo_num
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bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
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bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
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bielec_PxxQ_array(p,i,j,q)=integrals_array(p,q)
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bielec_PxxQ_array(p,j,i,q)=integrals_array(q,p)
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end do
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end do
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end do
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@ -91,8 +105,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
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call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do q=1,mo_num
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do p=1,mo_num
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bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
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bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
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bielec_PxxQ_array(p,i,j3,q)=integrals_array(p,q)
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bielec_PxxQ_array(p,j3,i,q)=integrals_array(q,p)
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end do
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end do
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end do
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@ -111,8 +125,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
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call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do q=1,mo_num
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do p=1,mo_num
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bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
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bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
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bielec_PxxQ_array(p,i3,j3,q)=integrals_array(p,q)
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bielec_PxxQ_array(p,j3,i3,q)=integrals_array(q,p)
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end do
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end do
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end do
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@ -129,10 +143,15 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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BEGIN_DOC
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! bielecCI : integrals (tu|vp) with p arbitrary, tuv active
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! index p runs over the whole basis, t,u,v only over the active orbitals
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!
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! This array can be stored anyway. Ex: 50 active orbitals, 1500 MOs ==> 8x50^3x1500 = 1.5 Gb
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END_DOC
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implicit none
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integer :: i,j,k,p,t,u,v
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double precision, external :: mo_two_e_integral
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double precision :: wall0, wall1
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call wall_time(wall0)
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print*,'Providing bielecCI'
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PROVIDE mo_two_e_integrals_in_map
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!$OMP PARALLEL DO DEFAULT(NONE) &
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@ -151,5 +170,7 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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end do
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end do
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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print*,'Time to provide bielecCI = ',wall1 - wall0
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END_PROVIDER
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@ -1,30 +1,38 @@
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BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
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BEGIN_PROVIDER [real*8, bielec_PQxx_no_array, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
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BEGIN_DOC
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! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
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!
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! Replaced by the Cholesky-based function bielec_PQxx_no
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!
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! integral (pq|xx) in the basis of natural MOs
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! indices are unshifted orbital numbers
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!
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END_DOC
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implicit none
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integer :: i,j,k,l,t,u,p,q
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double precision, allocatable :: f(:,:,:), d(:,:,:)
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print*,''
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print*,'Providing bielec_PQxx_no_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
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print*,''
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,p,d,f) &
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!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
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!$OMP bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
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!$OMP bielec_PQxx_no_array,bielec_PQxx_array,list_act,natorbsCI)
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allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
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d(n_act_orb,mo_num,n_core_inact_act_orb))
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!$OMP DO
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do l=1,n_core_inact_act_orb
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bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
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bielec_PQxx_no_array(:,:,:,l) = bielec_PQxx_array(:,:,:,l)
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do k=1,n_core_inact_act_orb
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do j=1,mo_num
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do p=1,n_act_orb
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f(p,j,k)=bielec_PQxx_no(list_act(p),j,k,l)
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f(p,j,k)=bielec_PQxx_no_array(list_act(p),j,k,l)
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end do
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end do
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end do
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@ -36,13 +44,13 @@
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do k=1,n_core_inact_act_orb
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do j=1,mo_num
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do p=1,n_act_orb
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bielec_PQxx_no(list_act(p),j,k,l)=d(p,j,k)
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bielec_PQxx_no_array(list_act(p),j,k,l)=d(p,j,k)
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end do
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end do
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do j=1,mo_num
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do p=1,n_act_orb
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f(p,j,k)=bielec_PQxx_no(j,list_act(p),k,l)
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f(p,j,k)=bielec_PQxx_no_array(j,list_act(p),k,l)
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end do
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end do
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end do
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@ -54,7 +62,7 @@
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do k=1,n_core_inact_act_orb
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do p=1,n_act_orb
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do j=1,mo_num
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bielec_PQxx_no(j,list_act(p),k,l)=d(p,j,k)
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bielec_PQxx_no_array(j,list_act(p),k,l)=d(p,j,k)
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end do
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end do
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end do
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@ -71,7 +79,7 @@
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do p=1,n_act_orb
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do k=1,mo_num
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do j=1,mo_num
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f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+p,l)
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f(j,k,p) = bielec_PQxx_no_array(j,k,n_core_inact_orb+p,l)
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end do
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end do
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end do
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@ -83,7 +91,7 @@
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do p=1,n_act_orb
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do k=1,mo_num
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do j=1,mo_num
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bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,p)
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bielec_PQxx_no_array(j,k,n_core_inact_orb+p,l)=d(j,k,p)
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end do
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end do
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end do
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@ -97,7 +105,7 @@
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do p=1,n_act_orb
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do k=1,mo_num
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do j=1,mo_num
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f(j,k,p) = bielec_PQxx_no(j,k,l,n_core_inact_orb+p)
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f(j,k,p) = bielec_PQxx_no_array(j,k,l,n_core_inact_orb+p)
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end do
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end do
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end do
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@ -109,7 +117,7 @@
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do p=1,n_act_orb
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do k=1,mo_num
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do j=1,mo_num
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bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
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bielec_PQxx_no_array(j,k,l,n_core_inact_orb+p)=d(j,k,p)
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end do
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end do
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end do
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@ -123,8 +131,12 @@ END_PROVIDER
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BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
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BEGIN_PROVIDER [real*8, bielec_PxxQ_no_array, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
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BEGIN_DOC
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! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
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!
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! Replaced by the Cholesky-based function bielec_PxxQ_no
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!
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! integral (px|xq) in the basis of natural MOs
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! indices are unshifted orbital numbers
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END_DOC
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@ -132,10 +144,14 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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integer :: i,j,k,l,t,u,p,q
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double precision, allocatable :: f(:,:,:), d(:,:,:)
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print*,''
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print*,'Providing bielec_PxxQ_no_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
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print*,''
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,p,d,f) &
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!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
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!$OMP bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
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!$OMP bielec_PxxQ_no_array,bielec_PxxQ_array,list_act,natorbsCI)
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allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
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@ -143,11 +159,11 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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!$OMP DO
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do j=1,mo_num
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bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
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bielec_PxxQ_no_array(:,:,:,j) = bielec_PxxQ_array(:,:,:,j)
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do l=1,n_core_inact_act_orb
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do k=1,n_core_inact_act_orb
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do p=1,n_act_orb
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f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
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f(p,k,l) = bielec_PxxQ_no_array(list_act(p),k,l,j)
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end do
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end do
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end do
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@ -159,7 +175,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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do l=1,n_core_inact_act_orb
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do k=1,n_core_inact_act_orb
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do p=1,n_act_orb
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bielec_PxxQ_no(list_act(p),k,l,j)=d(p,k,l)
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bielec_PxxQ_no_array(list_act(p),k,l,j)=d(p,k,l)
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end do
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end do
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end do
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@ -176,7 +192,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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do l=1,n_core_inact_act_orb
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do j=1,mo_num
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do p=1,n_act_orb
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f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
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f(p,j,l) = bielec_PxxQ_no_array(j,n_core_inact_orb+p,l,k)
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end do
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end do
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end do
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@ -188,7 +204,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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do l=1,n_core_inact_act_orb
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do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p,j,l)
|
||||
bielec_PxxQ_no_array(j,n_core_inact_orb+p,l,k)=d(p,j,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -205,7 +221,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
|
||||
do p=1,n_act_orb
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
f(j,l,p) = bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)
|
||||
f(j,l,p) = bielec_PxxQ_no_array(j,l,n_core_inact_orb+p,k)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -217,7 +233,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
|
||||
do p=1,n_act_orb
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,p)
|
||||
bielec_PxxQ_no_array(j,l,n_core_inact_orb+p,k)=d(j,l,p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -231,7 +247,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
|
||||
do p=1,n_act_orb
|
||||
do k=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
f(j,k,p) = bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)
|
||||
f(j,k,p) = bielec_PxxQ_no_array(j,k,l,n_core_inact_orb+p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -243,7 +259,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
|
||||
do p=1,n_act_orb
|
||||
do k=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
|
||||
bielec_PxxQ_no_array(j,k,l,n_core_inact_orb+p)=d(j,k,p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -259,10 +275,16 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
||||
BEGIN_DOC
|
||||
! integrals (tu|vp) in the basis of natural MOs
|
||||
! index p runs over the whole basis, t,u,v only over the active orbitals
|
||||
!
|
||||
! This array can be stored anyway. Ex: 50 active orbitals, 1500 MOs ==> 8x50^3x1500 = 1.5 Gb
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q
|
||||
double precision, allocatable :: f(:,:,:), d(:,:,:)
|
||||
|
||||
double precision :: wall0, wall1
|
||||
call wall_time(wall0)
|
||||
print*,'Providing bielecCI_no'
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j,k,l,p,d,f) &
|
||||
@ -363,6 +385,8 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
||||
|
||||
deallocate(d,f)
|
||||
!$OMP END PARALLEL
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide bielecCI_no = ',wall1-wall0
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -11,7 +11,7 @@ program casscf
|
||||
if(small_active_space)then
|
||||
pt2_relative_error = 0.00001
|
||||
else
|
||||
thresh_scf = 1.d-4
|
||||
thresh_scf = max(1.d-4,thresh_scf)
|
||||
pt2_relative_error = 0.04
|
||||
endif
|
||||
touch pt2_relative_error
|
||||
|
||||
@ -6,6 +6,9 @@ BEGIN_PROVIDER [double precision, cholesky_no_1_idx_transp, (cholesky_mo_num, n_
|
||||
implicit none
|
||||
integer :: i_chol,i_act,i_mo,jj_act
|
||||
double precision, allocatable :: chol_tmp(:,:)
|
||||
double precision :: wall0,wall1
|
||||
call wall_time(wall0)
|
||||
print*,'Providing cholesky_no_1_idx_transp'
|
||||
allocate(chol_tmp(cholesky_mo_num,n_act_orb))
|
||||
cholesky_no_1_idx_transp = 0.D0
|
||||
do i_mo = 1, mo_num
|
||||
@ -16,46 +19,17 @@ BEGIN_PROVIDER [double precision, cholesky_no_1_idx_transp, (cholesky_mo_num, n_
|
||||
chol_tmp(i_chol, i_act) = cholesky_mo_transp(i_chol, jj_act, i_mo)
|
||||
enddo
|
||||
enddo
|
||||
! ! Do the matrix product
|
||||
! do i_act = 1, n_act_orb
|
||||
! do jj_act = 1, n_act_orb
|
||||
! do i_chol = 1, cholesky_mo_num
|
||||
! cholesky_no_1_idx_transp(i_chol, i_act, i_mo) += chol_tmp(i_chol, jj_act) * natorbsCI(jj_act,i_act)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
call dgemm('N','N',cholesky_mo_num,n_act_orb,n_act_orb,1.d0, &
|
||||
chol_tmp, size(chol_tmp,1), &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
0.d0, &
|
||||
cholesky_no_1_idx_transp(1,1,i_mo), size(cholesky_no_1_idx_transp,1))
|
||||
enddo
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide cholesky_no_1_idx_transp = ', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp_old, (cholesky_mo_num, n_act_orb, n_act_orb)]
|
||||
BEGIN_DOC
|
||||
! Cholesky vectors with TWO orbital on the active natural orbital basis
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i_chol,i_act,j_act,jj_act,jjj_act
|
||||
double precision, allocatable :: chol_tmp(:,:)
|
||||
allocate(chol_tmp(cholesky_mo_num,n_act_orb))
|
||||
cholesky_no_2_idx_transp_old = 0.D0
|
||||
do jj_act = 1, n_act_orb
|
||||
jjj_act = list_act(jj_act)
|
||||
do j_act = 1, n_act_orb
|
||||
do i_act = 1, n_act_orb
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_2_idx_transp_old(i_chol, i_act, j_act) += cholesky_no_1_idx_transp(i_chol, i_act,jjj_act) * natorbsCI(jj_act,j_act)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp, (cholesky_mo_num, n_act_orb, n_act_orb)]
|
||||
BEGIN_DOC
|
||||
! Cholesky vectors with TWO orbital on the active natural orbital basis
|
||||
@ -64,6 +38,9 @@ BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp, (cholesky_mo_num, n_
|
||||
integer :: i_chol,i_act,j_act,jj_act
|
||||
double precision, allocatable :: chol_tmp(:,:),chol_tmp_bis(:,:)
|
||||
allocate(chol_tmp(cholesky_mo_num,n_act_orb),chol_tmp_bis(cholesky_mo_num,n_act_orb))
|
||||
double precision :: wall0,wall1
|
||||
call wall_time(wall0)
|
||||
print*,'Providing cholesky_no_2_idx_transp'
|
||||
cholesky_no_2_idx_transp = 0.D0
|
||||
do i_act = 1, n_act_orb
|
||||
! Get all the integrals corresponding to the "j_act"
|
||||
@ -79,6 +56,8 @@ BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp, (cholesky_mo_num, n_
|
||||
0.d0, &
|
||||
cholesky_no_2_idx_transp(1,1,i_act), size(cholesky_no_2_idx_transp,1))
|
||||
enddo
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide cholesky_no_2_idx_transp = ', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -89,6 +68,9 @@ BEGIN_PROVIDER [ double precision, cholesky_no_total_transp, (cholesky_mo_num, m
|
||||
END_DOC
|
||||
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
|
||||
integer :: i_virt, ii_virt, j_virt, jj_virt
|
||||
double precision :: wall0,wall1
|
||||
call wall_time(wall0)
|
||||
print*,'Providing cholesky_no_total_transp '
|
||||
! Block when two orbitals belong to the core/inact
|
||||
do j_core_inact = 1, n_core_inact_orb
|
||||
jj_core_inact = list_core_inact(j_core_inact)
|
||||
@ -180,63 +162,87 @@ BEGIN_PROVIDER [ double precision, cholesky_no_total_transp, (cholesky_mo_num, m
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide cholesky_no_total_transp = ', wall1 - wall0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function bielec_no_basis_chol(i_1,j_1,i_2,j_2)
|
||||
double precision function bielec_no_basis(i_1,j_1,i_2,j_2)
|
||||
implicit none
|
||||
integer, intent(in) :: i_1,j_1,i_2,j_2
|
||||
BEGIN_DOC
|
||||
! integral (i_1 j_1|i_2 j_2) in the mixed basis of both MOs and natural MOs
|
||||
!
|
||||
END_DOC
|
||||
integer :: i_chol
|
||||
bielec_no_basis_chol = 0.d0
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
bielec_no_basis_chol += cholesky_no_total_transp(i_chol,i_1, j_1) * cholesky_no_total_transp(i_chol,i_2,j_2)
|
||||
integer :: i
|
||||
bielec_no_basis = 0.d0
|
||||
do i = 1, cholesky_mo_num
|
||||
bielec_no_basis += cholesky_no_total_transp(i,i_1, j_1) * cholesky_no_total_transp(i,i_2,j_2)
|
||||
enddo
|
||||
end
|
||||
|
||||
double precision function bielec_PQxx_no_chol(i_mo, j_mo, i_ca, j_ca)
|
||||
double precision function bielec_PQxx_no(i_mo, j_mo, i_ca, j_ca)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! function that computes (i_mo j_mo| i_ca j_ca) with Cholesky decomposition
|
||||
! function that computes (i_mo j_mo| i_ca j_ca) with Cholesky decomposition on the NO basis for active orbitals
|
||||
!
|
||||
! indices are unshifted orbital numbers
|
||||
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
|
||||
END_DOC
|
||||
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
|
||||
integer :: ii_ca, jj_ca
|
||||
double precision :: bielec_no_basis_chol
|
||||
double precision :: bielec_no_basis
|
||||
ii_ca = list_core_inact_act(i_ca)
|
||||
jj_ca = list_core_inact_act(j_ca)
|
||||
bielec_PQxx_no_chol = bielec_no_basis_chol(i_mo,j_mo,ii_ca,jj_ca)
|
||||
|
||||
bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca)
|
||||
end
|
||||
|
||||
double precision function bielec_PxxQ_no_chol(i_mo, j_ca, i_ca, j_mo)
|
||||
double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! function that computes (i_mo j_ca |i_ca j_mo) with Cholesky decomposition
|
||||
! function that computes (i_mo j_ca |i_ca j_mo) with Cholesky decomposition on the NO basis for active orbitals
|
||||
!
|
||||
! indices are unshifted orbital numbers
|
||||
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
|
||||
END_DOC
|
||||
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
|
||||
integer :: ii_ca, jj_ca
|
||||
double precision :: bielec_no_basis_chol
|
||||
double precision :: bielec_no_basis
|
||||
ii_ca = list_core_inact_act(i_ca)
|
||||
jj_ca = list_core_inact_act(j_ca)
|
||||
bielec_PxxQ_no_chol = bielec_no_basis_chol(i_mo, jj_ca, ii_ca, j_mo)
|
||||
bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo)
|
||||
|
||||
end
|
||||
|
||||
double precision function bielecCI_no_chol(i_ca, j_ca, k_ca, i_mo)
|
||||
|
||||
double precision function bielec_PQxx(i_mo, j_mo, i_ca, j_ca)
|
||||
BEGIN_DOC
|
||||
! function that computes (i_mo j_mo |i_ca j_ca) with Cholesky decomposition
|
||||
!
|
||||
! indices are unshifted orbital numbers
|
||||
!
|
||||
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: i_ca, j_ca, k_ca, i_mo
|
||||
integer :: ii_ca, jj_ca, kk_ca
|
||||
double precision :: bielec_no_basis_chol
|
||||
ii_ca = list_act(i_ca)
|
||||
jj_ca = list_act(j_ca)
|
||||
kk_ca = list_act(k_ca)
|
||||
bielecCI_no_chol = bielec_no_basis_chol(ii_ca, jj_ca, kk_ca, i_mo)
|
||||
|
||||
integer, intent(in) :: i_ca, j_ca, j_mo, i_mo
|
||||
double precision :: mo_two_e_integral
|
||||
integer :: ii_ca, jj_ca
|
||||
ii_ca = list_core_inact_act(i_ca)
|
||||
jj_ca = list_core_inact_act(j_ca)
|
||||
bielec_PQxx = mo_two_e_integral(i_mo,ii_ca,j_mo,jj_ca)
|
||||
end
|
||||
|
||||
double precision function bielec_PxxQ(i_mo, i_ca, j_ca, j_mo)
|
||||
BEGIN_DOC
|
||||
! function that computes (i_mo j_mo |i_ca j_ca) with Cholesky decomposition
|
||||
!
|
||||
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: i_ca, j_ca, j_mo, i_mo
|
||||
double precision :: mo_two_e_integral
|
||||
integer :: ii_ca, jj_ca
|
||||
ii_ca = list_core_inact_act(i_ca)
|
||||
jj_ca = list_core_inact_act(j_ca)
|
||||
bielec_PxxQ = mo_two_e_integral(i_mo,jj_ca,ii_ca,j_mo)
|
||||
end
|
||||
|
||||
|
||||
34
src/casscf_cipsi/chol_garb.irp.f
Normal file
34
src/casscf_cipsi/chol_garb.irp.f
Normal file
@ -0,0 +1,34 @@
|
||||
|
||||
!!!!! FUNCTIONS THAT WORK BUT WHICH ARE USELESS AS THE ARRAYS CAN ALWAYS BE STORED
|
||||
!double precision function bielecCI_chol(i_a, j_a, k_a, i_mo)
|
||||
! BEGIN_DOC
|
||||
! ! function that computes (i_a j_a |k_a j_mo) with Cholesky decomposition
|
||||
! !
|
||||
! ! where i_a, j_a, k_a are in [1:n_act_orb] !!! ONLY ON ACTIVE
|
||||
! END_DOC
|
||||
! implicit none
|
||||
! integer, intent(in) :: i_a, j_a, k_a, i_mo
|
||||
! integer :: ii_a, jj_a, kk_a
|
||||
! double precision :: mo_two_e_integral
|
||||
! ii_a = list_act(i_a)
|
||||
! jj_a = list_act(j_a)
|
||||
! kk_a = list_act(k_a)
|
||||
! bielecCI_chol = mo_two_e_integral(ii_a,kk_a,jj_a,i_mo)
|
||||
!end
|
||||
|
||||
!double precision function bielecCI_no_chol(i_ca, j_ca, k_ca, i_mo)
|
||||
! BEGIN_DOC
|
||||
! ! function that computes (i_ca j_ca |k_ca j_mo) with Cholesky decomposition on the NO basis for active orbitals
|
||||
! !
|
||||
! ! where i_ca, j_ca, k_ca are in [1:n_core_inact_act_orb]
|
||||
! END_DOC
|
||||
! implicit none
|
||||
! integer, intent(in) :: i_ca, j_ca, k_ca, i_mo
|
||||
! integer :: ii_ca, jj_ca, kk_ca
|
||||
! double precision :: bielec_no_basis_chol
|
||||
! ii_ca = list_act(i_ca)
|
||||
! jj_ca = list_act(j_ca)
|
||||
! kk_ca = list_act(k_ca)
|
||||
! bielecCI_no_chol = bielec_no_basis_chol(ii_ca, jj_ca, kk_ca, i_mo)
|
||||
!
|
||||
!end
|
||||
@ -157,6 +157,7 @@ real*8 function gradvec_it(i,t)
|
||||
|
||||
integer :: ii,tt,v,vv,x,y
|
||||
integer :: x3,y3
|
||||
double precision :: bielec_PQxx_no
|
||||
|
||||
ii=list_core_inact(i)
|
||||
tt=list_act(t)
|
||||
|
||||
@ -10,6 +10,7 @@ real*8 function hessmat_itju(i,t,j,u)
|
||||
implicit none
|
||||
integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
|
||||
real*8 :: term,t2
|
||||
double precision :: bielec_pqxx_no,bielec_pxxq_no
|
||||
|
||||
ii=list_core_inact(i)
|
||||
tt=list_act(t)
|
||||
@ -95,6 +96,7 @@ real*8 function hessmat_itja(i,t,j,a)
|
||||
implicit none
|
||||
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
|
||||
real*8 :: term
|
||||
double precision :: bielec_pqxx_no,bielec_pxxq_no
|
||||
|
||||
! it/ja
|
||||
ii=list_core_inact(i)
|
||||
@ -128,6 +130,7 @@ real*8 function hessmat_itua(i,t,u,a)
|
||||
implicit none
|
||||
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
|
||||
real*8 :: term
|
||||
double precision :: bielec_pqxx_no,bielec_pxxq_no
|
||||
|
||||
ii=list_core_inact(i)
|
||||
tt=list_act(t)
|
||||
@ -169,6 +172,7 @@ real*8 function hessmat_iajb(i,a,j,b)
|
||||
implicit none
|
||||
integer :: i,a,j,b,ii,aa,jj,bb
|
||||
real*8 :: term
|
||||
double precision :: bielec_pqxx_no,bielec_pxxq_no
|
||||
|
||||
ii=list_core_inact(i)
|
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aa=list_virt(a)
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@ -205,6 +209,7 @@ real*8 function hessmat_iatb(i,a,t,b)
|
||||
implicit none
|
||||
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
|
||||
real*8 :: term
|
||||
double precision :: bielec_pqxx_no,bielec_pxxq_no
|
||||
|
||||
ii=list_core_inact(i)
|
||||
aa=list_virt(a)
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@ -237,6 +242,7 @@ real*8 function hessmat_taub(t,a,u,b)
|
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integer :: t,a,u,b,tt,aa,uu,bb,v,vv,x,xx,y
|
||||
integer :: v3,x3
|
||||
real*8 :: term,t1,t2,t3
|
||||
double precision :: bielec_pqxx_no,bielec_pxxq_no
|
||||
|
||||
tt=list_act(t)
|
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aa=list_virt(a)
|
||||
|
||||
@ -4,6 +4,7 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: p,q,k,kk,t,tt,u,uu
|
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double precision :: bielec_pxxq_no, bielec_pqxx_no
|
||||
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
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@ -44,6 +45,7 @@ BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: p,q,k,kk,t,tt,u,uu
|
||||
double precision :: bielec_pxxq_no, bielec_pqxx_no
|
||||
|
||||
Fapq = 0.d0
|
||||
|
||||
|
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@ -3,7 +3,9 @@ program test_chol
|
||||
read_wf= .True.
|
||||
touch read_wf
|
||||
! call routine_bielec_PxxQ_no
|
||||
call routine_bielecCI_no
|
||||
! call routine_bielecCI_no
|
||||
! call test_bielec_PxxQ_chol
|
||||
! call test_bielecCI
|
||||
|
||||
end
|
||||
|
||||
@ -12,7 +14,7 @@ subroutine routine_bielec_PQxx_no
|
||||
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
|
||||
integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
|
||||
double precision :: exact, new, error, accu, bielec_no_basis_chol
|
||||
double precision :: bielec_PQxx_no_chol
|
||||
double precision :: bielec_PQxx_no
|
||||
|
||||
accu = 0.d0
|
||||
do i_core_inact = 1, n_core_inact_act_orb
|
||||
@ -21,9 +23,8 @@ subroutine routine_bielec_PQxx_no
|
||||
jj_core_inact = list_core_inact_act(j_core_inact)
|
||||
do i_mo = 1, mo_num
|
||||
do j_mo = 1, mo_num
|
||||
exact = bielec_PQxx_no(j_mo,i_mo, j_core_inact, i_core_inact)
|
||||
! new = bielec_no_basis_chol(j_mo,i_mo, jj_core_inact, ii_core_inact)
|
||||
new = bielec_PQxx_no_chol(j_mo,i_mo, j_core_inact, i_core_inact)
|
||||
exact = bielec_PQxx_no_array(j_mo,i_mo, j_core_inact, i_core_inact)
|
||||
new = bielec_PQxx_no(j_mo,i_mo, j_core_inact, i_core_inact)
|
||||
error = dabs(exact-new)
|
||||
if(dabs(exact).gt.1.d-10)then
|
||||
print*,exact,new,error
|
||||
@ -36,12 +37,12 @@ subroutine routine_bielec_PQxx_no
|
||||
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
|
||||
end
|
||||
|
||||
subroutine routine_bielec_PxxQ_no
|
||||
subroutine routine_bielec_PxxQ_no_array
|
||||
implicit none
|
||||
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
|
||||
integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
|
||||
double precision :: exact, new, error, accu, bielec_no_basis_chol
|
||||
double precision :: bielec_PxxQ_no_chol
|
||||
double precision :: bielec_PxxQ_no
|
||||
|
||||
accu = 0.d0
|
||||
do i_mo = 1, mo_num
|
||||
@ -50,9 +51,9 @@ subroutine routine_bielec_PxxQ_no
|
||||
do j_core_inact = 1, n_core_inact_act_orb
|
||||
jj_core_inact = list_core_inact_act(j_core_inact)
|
||||
do j_mo = 1, mo_num
|
||||
exact = bielec_PxxQ_no(j_mo, j_core_inact, i_core_inact,i_mo)
|
||||
exact = bielec_PxxQ_no_array(j_mo, j_core_inact, i_core_inact,i_mo)
|
||||
! new = bielec_no_basis_chol(j_mo,i_mo, jj_core_inact, ii_core_inact)
|
||||
new = bielec_PxxQ_no_chol(j_mo, j_core_inact, i_core_inact,i_mo)
|
||||
new = bielec_PxxQ_no(j_mo, j_core_inact, i_core_inact,i_mo)
|
||||
error = dabs(exact-new)
|
||||
accu += error
|
||||
if(dabs(exact).gt.1.d-10)then
|
||||
@ -65,19 +66,43 @@ subroutine routine_bielec_PxxQ_no
|
||||
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
|
||||
end
|
||||
|
||||
subroutine routine_bielecCI_no
|
||||
subroutine test_bielec_PQxx(i_mo, j_mo, i_ca, j_ca)
|
||||
implicit none
|
||||
integer :: i_ca, j_ca, k_ca, i_mo
|
||||
double precision :: exact, new, error, accu, bielec_no_basis_chol
|
||||
double precision :: bielecCI_no_chol
|
||||
integer :: i_mo, j_mo, i_ca, j_ca
|
||||
double precision :: exact, new, error, accu
|
||||
double precision :: bielec_PQxx
|
||||
|
||||
accu = 0.d0
|
||||
do i_mo = 1, mo_num
|
||||
do i_ca = 1, n_act_orb
|
||||
do j_ca = 1, n_act_orb
|
||||
do k_ca = 1, n_act_orb
|
||||
exact =bielecCI_no(k_ca, j_ca, i_ca, i_mo)
|
||||
new = bielecCI_no_chol(k_ca, j_ca, i_ca, i_mo)
|
||||
do j_ca = 1, n_core_inact_act_orb
|
||||
do i_ca = 1, n_core_inact_act_orb
|
||||
do j_mo = 1, mo_num
|
||||
do i_mo = 1, mo_num
|
||||
exact = bielec_PQxx_array(i_mo, j_mo, i_ca, j_ca)
|
||||
new = bielec_PQxx(i_mo, j_mo, i_ca, j_ca)
|
||||
error = dabs(exact-new)
|
||||
accu += error
|
||||
if(dabs(exact).gt.1.d-10)then
|
||||
print*,exact,new,error
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
|
||||
end
|
||||
|
||||
subroutine test_bielec_PxxQ_chol(i_mo, i_ca, j_ca, j_mo)
|
||||
implicit none
|
||||
integer :: i_mo, i_ca, j_ca, j_mo
|
||||
double precision :: exact, new, error, accu
|
||||
double precision :: bielec_PxxQ
|
||||
accu = 0.d0
|
||||
do j_mo = 1, mo_num
|
||||
do j_ca = 1, n_core_inact_act_orb
|
||||
do i_ca =1, n_core_inact_act_orb
|
||||
do i_mo = 1, mo_num
|
||||
exact = bielec_PxxQ_array(i_mo, i_ca, j_ca, j_mo)
|
||||
new = bielec_PxxQ(i_mo, i_ca, j_ca, j_mo)
|
||||
error = dabs(exact-new)
|
||||
accu += error
|
||||
if(dabs(exact).gt.1.d-10)then
|
||||
|
||||
@ -8,6 +8,7 @@
|
||||
implicit none
|
||||
integer :: t,u,v,x,i,ii,tt,uu,vv,xx,j,jj,t3,u3,v3,x3
|
||||
real*8 :: e_one_all,e_two_all
|
||||
double precision :: bielec_PQxx,bielec_PxxQ
|
||||
e_one_all=0.D0
|
||||
e_two_all=0.D0
|
||||
do i=1,n_core_inact_orb
|
||||
|
||||
Loading…
Reference in New Issue
Block a user