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Fast 4idx in CASSCF

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This commit is contained in:
Anthony Scemama 2025-02-06 14:18:02 +01:00
parent 077f32836b
commit 410ed1d562
4 changed files with 92 additions and 146 deletions
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59
src/casscf_cipsi/gradient.irp.f
View File

@ -14,8 +14,8 @@ END_PROVIDER
implicit none implicit none
n_c_a_prov = n_core_inact_orb * n_act_orb n_c_a_prov = n_core_inact_orb * n_act_orb
n_c_v_prov = n_core_inact_orb * n_virt_orb n_c_v_prov = n_core_inact_orb * n_virt_orb
n_a_v_prov = n_act_orb * n_virt_orb n_a_v_prov = n_act_orb * n_virt_orb
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, excit, (2,nMonoEx)] BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
&BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)] &BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
@ -28,7 +28,7 @@ END_PROVIDER
BEGIN_DOC BEGIN_DOC
! a list of the orbitals involved in the excitation ! a list of the orbitals involved in the excitation
END_DOC END_DOC
implicit none implicit none
integer :: i,t,a,ii,tt,aa,indx,indx_tmp integer :: i,t,a,ii,tt,aa,indx,indx_tmp
indx=0 indx=0
@ -48,7 +48,7 @@ END_PROVIDER
mat_idx_c_a(ii,tt) = indx mat_idx_c_a(ii,tt) = indx
end do end do
end do end do
indx_tmp = 0 indx_tmp = 0
do ii=1,n_core_inact_orb do ii=1,n_core_inact_orb
i=list_core_inact(ii) i=list_core_inact(ii)
@ -61,11 +61,11 @@ END_PROVIDER
indx_tmp += 1 indx_tmp += 1
list_idx_c_v(1,indx_tmp) = indx list_idx_c_v(1,indx_tmp) = indx
list_idx_c_v(2,indx_tmp) = ii list_idx_c_v(2,indx_tmp) = ii
list_idx_c_v(3,indx_tmp) = aa list_idx_c_v(3,indx_tmp) = aa
mat_idx_c_v(ii,aa) = indx mat_idx_c_v(ii,aa) = indx
end do end do
end do end do
indx_tmp = 0 indx_tmp = 0
do tt=1,n_act_orb do tt=1,n_act_orb
t=list_act(tt) t=list_act(tt)
@ -82,7 +82,7 @@ END_PROVIDER
mat_idx_a_v(tt,aa) = indx mat_idx_a_v(tt,aa) = indx
end do end do
end do end do
if (bavard) then if (bavard) then
write(6,*) ' Filled the table of the Monoexcitations ' write(6,*) ' Filled the table of the Monoexcitations '
do indx=1,nMonoEx do indx=1,nMonoEx
@ -90,7 +90,7 @@ END_PROVIDER
,excit(2,indx),' ',excit_class(indx) ,excit(2,indx),' ',excit_class(indx)
end do end do
end if end if
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)] BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
@ -104,7 +104,7 @@ END_PROVIDER
implicit none implicit none
integer :: i,t,a,indx integer :: i,t,a,indx
real*8 :: gradvec_it,gradvec_ia,gradvec_ta real*8 :: gradvec_it,gradvec_ia,gradvec_ta
indx=0 indx=0
norm_grad_vec2_tab = 0.d0 norm_grad_vec2_tab = 0.d0
do i=1,n_core_inact_orb do i=1,n_core_inact_orb
@ -114,7 +114,7 @@ END_PROVIDER
norm_grad_vec2_tab(1) += gradvec2(indx)*gradvec2(indx) norm_grad_vec2_tab(1) += gradvec2(indx)*gradvec2(indx)
end do end do
end do end do
do i=1,n_core_inact_orb do i=1,n_core_inact_orb
do a=1,n_virt_orb do a=1,n_virt_orb
indx+=1 indx+=1
@ -122,7 +122,7 @@ END_PROVIDER
norm_grad_vec2_tab(2) += gradvec2(indx)*gradvec2(indx) norm_grad_vec2_tab(2) += gradvec2(indx)*gradvec2(indx)
end do end do
end do end do
do t=1,n_act_orb do t=1,n_act_orb
do a=1,n_virt_orb do a=1,n_virt_orb
indx+=1 indx+=1
@ -130,7 +130,7 @@ END_PROVIDER
norm_grad_vec2_tab(3) += gradvec2(indx)*gradvec2(indx) norm_grad_vec2_tab(3) += gradvec2(indx)*gradvec2(indx)
end do end do
end do end do
norm_grad_vec2=0.d0 norm_grad_vec2=0.d0
do indx=1,nMonoEx do indx=1,nMonoEx
norm_grad_vec2+=gradvec2(indx)*gradvec2(indx) norm_grad_vec2+=gradvec2(indx)*gradvec2(indx)
@ -144,7 +144,7 @@ END_PROVIDER
write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad_vec2 write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad_vec2
write(6,*) write(6,*)
endif endif
END_PROVIDER END_PROVIDER
real*8 function gradvec_it(i,t) real*8 function gradvec_it(i,t)
@ -154,23 +154,30 @@ real*8 function gradvec_it(i,t)
END_DOC END_DOC
implicit none implicit none
integer :: i,t integer :: i,t
integer :: ii,tt,v,vv,x,y integer :: ii,tt,v,vv,x,y
integer :: x3,y3 integer :: x3,y3
double precision :: bielec_PQxx_no double precision :: bielec_PQxx_no
ii=list_core_inact(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii)) gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii))
gradvec_it-=occnum(tt)*Fipq(ii,tt) gradvec_it-=occnum(tt)*Fipq(ii,tt)
do v=1,n_act_orb ! active do y=1,n_act_orb ! active
vv=list_act(v) ! y3=y+n_core_inact_orb ! list_act(y)
do x=1,n_act_orb ! active do x=1,n_act_orb ! active
x3=x+n_core_inact_orb ! list_act(x) ! x3=x+n_core_inact_orb ! list_act(x)
do y=1,n_act_orb ! active do v=1,n_act_orb ! active
y3=y+n_core_inact_orb ! list_act(y) vv=list_act(v)
! Gamma(2) a a a a 1/r12 i a a a ! Gamma(2) a a a a 1/r12 i a a a
gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3) ! gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
integer :: ichol
double precision :: tmp
tmp = 0.d0
do ichol=1,cholesky_mo_num
tmp = tmp + cholesky_no_total_transp(ichol,vv,ii) * cholesky_no_total_transp(ichol,list_act(x),list_act(y))
enddo
gradvec_it = gradvec_it - 2.D0*P0tuvx_no(t,v,x,y)*tmp
end do end do
end do end do
end do end do
@ -183,12 +190,12 @@ real*8 function gradvec_ia(i,a)
END_DOC END_DOC
implicit none implicit none
integer :: i,a,ii,aa integer :: i,a,ii,aa
ii=list_core_inact(i) ii=list_core_inact(i)
aa=list_virt(a) aa=list_virt(a)
gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii)) gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii))
gradvec_ia*=2.D0 gradvec_ia*=2.D0
end function gradvec_ia end function gradvec_ia
real*8 function gradvec_ta(t,a) real*8 function gradvec_ta(t,a)
@ -198,7 +205,7 @@ real*8 function gradvec_ta(t,a)
END_DOC END_DOC
implicit none implicit none
integer :: t,a,tt,aa,v,vv,x,y integer :: t,a,tt,aa,v,vv,x,y
tt=list_act(t) tt=list_act(t)
aa=list_virt(a) aa=list_virt(a)
gradvec_ta=0.D0 gradvec_ta=0.D0
@ -211,6 +218,6 @@ real*8 function gradvec_ta(t,a)
end do end do
end do end do
gradvec_ta*=2.D0 gradvec_ta*=2.D0
end function gradvec_ta end function gradvec_ta

75
src/casscf_cipsi/hessian.irp.f
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@ -11,13 +11,14 @@ real*8 function hessmat_itju(i,t,j,u)
integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
real*8 :: term,t2 real*8 :: term,t2
double precision :: bielec_pqxx_no,bielec_pxxq_no double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
if (i.eq.j) then if (i.eq.j) then
if (t.eq.u) then if (t.eq.u) then
! diagonal element ! diagonal element
term=occnum(tt)*Fipq(ii,ii)+2.D0*(Fipq(tt,tt)+Fapq(tt,tt)) & term = occnum(tt)*Fipq(ii,ii) + &
2.D0*(Fipq(tt,tt)+Fapq(tt,tt)) &
-2.D0*(Fipq(ii,ii)+Fapq(ii,ii)) -2.D0*(Fipq(ii,ii)+Fapq(ii,ii))
term+=2.D0*(3.D0*bielec_pxxq_no(tt,i,i,tt)-bielec_pqxx_no(tt,tt,i,i)) term+=2.D0*(3.D0*bielec_pxxq_no(tt,i,i,tt)-bielec_pqxx_no(tt,tt,i,i))
term-=2.D0*occnum(tt)*(3.D0*bielec_pxxq_no(tt,i,i,tt) & term-=2.D0*occnum(tt)*(3.D0*bielec_pxxq_no(tt,i,i,tt) &
@ -83,10 +84,10 @@ real*8 function hessmat_itju(i,t,j,u)
end do end do
end do end do
end if end if
term*=2.D0 term*=2.D0
hessmat_itju=term hessmat_itju=term
end function hessmat_itju end function hessmat_itju
real*8 function hessmat_itja(i,t,j,a) real*8 function hessmat_itja(i,t,j,a)
@ -97,7 +98,7 @@ real*8 function hessmat_itja(i,t,j,a)
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
real*8 :: term real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no double precision :: bielec_pqxx_no,bielec_pxxq_no
! it/ja ! it/ja
ii=list_core_inact(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
@ -120,7 +121,7 @@ real*8 function hessmat_itja(i,t,j,a)
end if end if
term*=2.D0 term*=2.D0
hessmat_itja=term hessmat_itja=term
end function hessmat_itja end function hessmat_itja
real*8 function hessmat_itua(i,t,u,a) real*8 function hessmat_itua(i,t,u,a)
@ -131,7 +132,7 @@ real*8 function hessmat_itua(i,t,u,a)
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3 integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
real*8 :: term real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
t3=t+n_core_inact_orb t3=t+n_core_inact_orb
@ -162,7 +163,7 @@ real*8 function hessmat_itua(i,t,u,a)
end if end if
term*=2.D0 term*=2.D0
hessmat_itua=term hessmat_itua=term
end function hessmat_itua end function hessmat_itua
real*8 function hessmat_iajb(i,a,j,b) real*8 function hessmat_iajb(i,a,j,b)
@ -173,7 +174,7 @@ real*8 function hessmat_iajb(i,a,j,b)
integer :: i,a,j,b,ii,aa,jj,bb integer :: i,a,j,b,ii,aa,jj,bb
real*8 :: term real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i) ii=list_core_inact(i)
aa=list_virt(a) aa=list_virt(a)
if (i.eq.j) then if (i.eq.j) then
@ -199,7 +200,7 @@ real*8 function hessmat_iajb(i,a,j,b)
end if end if
term*=2.D0 term*=2.D0
hessmat_iajb=term hessmat_iajb=term
end function hessmat_iajb end function hessmat_iajb
real*8 function hessmat_iatb(i,a,t,b) real*8 function hessmat_iatb(i,a,t,b)
@ -210,7 +211,7 @@ real*8 function hessmat_iatb(i,a,t,b)
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3 integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
real*8 :: term real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i) ii=list_core_inact(i)
aa=list_virt(a) aa=list_virt(a)
tt=list_act(t) tt=list_act(t)
@ -231,7 +232,7 @@ real*8 function hessmat_iatb(i,a,t,b)
end if end if
term*=2.D0 term*=2.D0
hessmat_iatb=term hessmat_iatb=term
end function hessmat_iatb end function hessmat_iatb
real*8 function hessmat_taub(t,a,u,b) real*8 function hessmat_taub(t,a,u,b)
@ -243,7 +244,7 @@ real*8 function hessmat_taub(t,a,u,b)
integer :: v3,x3 integer :: v3,x3
real*8 :: term,t1,t2,t3 real*8 :: term,t1,t2,t3
double precision :: bielec_pqxx_no,bielec_pxxq_no double precision :: bielec_pqxx_no,bielec_pxxq_no
tt=list_act(t) tt=list_act(t)
aa=list_virt(a) aa=list_virt(a)
if (t == u) then if (t == u) then
@ -311,12 +312,12 @@ real*8 function hessmat_taub(t,a,u,b)
end do end do
end do end do
end if end if
end if end if
term*=2.D0 term*=2.D0
hessmat_taub=term hessmat_taub=term
end function hessmat_taub end function hessmat_taub
BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)] BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
@ -326,7 +327,7 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
implicit none implicit none
integer :: i,t,a,indx,indx_shift integer :: i,t,a,indx,indx_shift
real*8 :: hessmat_itju,hessmat_iajb,hessmat_taub real*8 :: hessmat_itju,hessmat_iajb,hessmat_taub
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessdiag,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) & !$OMP SHARED(hessdiag,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
!$OMP PRIVATE(i,indx,t,a,indx_shift) !$OMP PRIVATE(i,indx,t,a,indx_shift)
@ -339,9 +340,9 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
end do end do
end do end do
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
indx_shift = n_core_inact_orb*n_act_orb indx_shift = n_core_inact_orb*n_act_orb
!$OMP DO !$OMP DO
do a=1,n_virt_orb do a=1,n_virt_orb
do i=1,n_core_inact_orb do i=1,n_core_inact_orb
indx = a + (i-1)*n_virt_orb + indx_shift indx = a + (i-1)*n_virt_orb + indx_shift
@ -349,9 +350,9 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
end do end do
end do end do
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
indx_shift += n_core_inact_orb*n_virt_orb indx_shift += n_core_inact_orb*n_virt_orb
!$OMP DO !$OMP DO
do a=1,n_virt_orb do a=1,n_virt_orb
do t=1,n_act_orb do t=1,n_act_orb
indx = a + (t-1)*n_virt_orb + indx_shift indx = a + (t-1)*n_virt_orb + indx_shift
@ -360,7 +361,7 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
end do end do
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
END_PROVIDER END_PROVIDER
@ -377,7 +378,7 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
real*8 :: hessmat_taub real*8 :: hessmat_taub
! c-a c-v a-v ! c-a c-v a-v
! c-a | X X X ! c-a | X X X
! c-v | X X ! c-v | X X
! a-v | X ! a-v | X
provide all_mo_integrals provide all_mo_integrals
@ -390,12 +391,12 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP DO !$OMP DO
!!!! < Core-active| H |Core-active > !!!! < Core-active| H |Core-active >
! Core-active excitations ! Core-active excitations
do indx_tmp = 1, n_c_a_prov do indx_tmp = 1, n_c_a_prov
indx = list_idx_c_a(1,indx_tmp) indx = list_idx_c_a(1,indx_tmp)
i = list_idx_c_a(2,indx_tmp) i = list_idx_c_a(2,indx_tmp)
t = list_idx_c_a(3,indx_tmp) t = list_idx_c_a(3,indx_tmp)
! Core-active excitations ! Core-active excitations
do j = 1, n_core_inact_orb do j = 1, n_core_inact_orb
if (i.eq.j) then if (i.eq.j) then
ustart=t ustart=t
@ -418,12 +419,12 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP DO !$OMP DO
!!!! < Core-active| H |Core-VIRTUAL > !!!! < Core-active| H |Core-VIRTUAL >
! Core-active excitations ! Core-active excitations
do indx_tmp = 1, n_c_a_prov do indx_tmp = 1, n_c_a_prov
indx = list_idx_c_a(1,indx_tmp) indx = list_idx_c_a(1,indx_tmp)
i = list_idx_c_a(2,indx_tmp) i = list_idx_c_a(2,indx_tmp)
t = list_idx_c_a(3,indx_tmp) t = list_idx_c_a(3,indx_tmp)
! Core-VIRTUAL excitations ! Core-VIRTUAL excitations
do jndx_tmp = 1, n_c_v_prov do jndx_tmp = 1, n_c_v_prov
jndx = list_idx_c_v(1,jndx_tmp) jndx = list_idx_c_v(1,jndx_tmp)
j = list_idx_c_v(2,jndx_tmp) j = list_idx_c_v(2,jndx_tmp)
@ -441,12 +442,12 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP DO !$OMP DO
!!!! < Core-active| H |ACTIVE-VIRTUAL > !!!! < Core-active| H |ACTIVE-VIRTUAL >
! Core-active excitations ! Core-active excitations
do indx_tmp = 1, n_c_a_prov do indx_tmp = 1, n_c_a_prov
indx = list_idx_c_a(1,indx_tmp) indx = list_idx_c_a(1,indx_tmp)
i = list_idx_c_a(2,indx_tmp) i = list_idx_c_a(2,indx_tmp)
t = list_idx_c_a(3,indx_tmp) t = list_idx_c_a(3,indx_tmp)
! ACTIVE-VIRTUAL excitations ! ACTIVE-VIRTUAL excitations
do jndx_tmp = 1, n_a_v_prov do jndx_tmp = 1, n_a_v_prov
jndx = list_idx_a_v(1,jndx_tmp) jndx = list_idx_a_v(1,jndx_tmp)
u = list_idx_a_v(2,jndx_tmp) u = list_idx_a_v(2,jndx_tmp)
@ -466,12 +467,12 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP PRIVATE(indx_tmp,indx,i,a,j,b,bstart,jndx) !$OMP PRIVATE(indx_tmp,indx,i,a,j,b,bstart,jndx)
!$OMP DO !$OMP DO
!!!!! < Core-VIRTUAL | H |Core-VIRTUAL > !!!!! < Core-VIRTUAL | H |Core-VIRTUAL >
! Core-VIRTUAL excitations ! Core-VIRTUAL excitations
do indx_tmp = 1, n_c_v_prov do indx_tmp = 1, n_c_v_prov
indx = list_idx_c_v(1,indx_tmp) indx = list_idx_c_v(1,indx_tmp)
i = list_idx_c_v(2,indx_tmp) i = list_idx_c_v(2,indx_tmp)
a = list_idx_c_v(3,indx_tmp) a = list_idx_c_v(3,indx_tmp)
! Core-VIRTUAL excitations ! Core-VIRTUAL excitations
do j = 1, n_core_inact_orb do j = 1, n_core_inact_orb
if (i.eq.j) then if (i.eq.j) then
bstart=a bstart=a
@ -485,7 +486,7 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
!$OMP END PARALLEL !$OMP END PARALLEL
endif endif
@ -496,12 +497,12 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP DO !$OMP DO
!!!! < Core-VIRTUAL | H |Active-VIRTUAL > !!!! < Core-VIRTUAL | H |Active-VIRTUAL >
! Core-VIRTUAL excitations ! Core-VIRTUAL excitations
do indx_tmp = 1, n_c_v_prov do indx_tmp = 1, n_c_v_prov
indx = list_idx_c_v(1,indx_tmp) indx = list_idx_c_v(1,indx_tmp)
i = list_idx_c_v(2,indx_tmp) i = list_idx_c_v(2,indx_tmp)
a = list_idx_c_v(3,indx_tmp) a = list_idx_c_v(3,indx_tmp)
! Active-VIRTUAL excitations ! Active-VIRTUAL excitations
do jndx_tmp = 1, n_a_v_prov do jndx_tmp = 1, n_a_v_prov
jndx = list_idx_a_v(1,jndx_tmp) jndx = list_idx_a_v(1,jndx_tmp)
t = list_idx_a_v(2,jndx_tmp) t = list_idx_a_v(2,jndx_tmp)
@ -520,12 +521,12 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP DO !$OMP DO
!!!! < Active-VIRTUAL | H |Active-VIRTUAL > !!!! < Active-VIRTUAL | H |Active-VIRTUAL >
! Active-VIRTUAL excitations ! Active-VIRTUAL excitations
do indx_tmp = 1, n_a_v_prov do indx_tmp = 1, n_a_v_prov
indx = list_idx_a_v(1,indx_tmp) indx = list_idx_a_v(1,indx_tmp)
t = list_idx_a_v(2,indx_tmp) t = list_idx_a_v(2,indx_tmp)
a = list_idx_a_v(3,indx_tmp) a = list_idx_a_v(3,indx_tmp)
! Active-VIRTUAL excitations ! Active-VIRTUAL excitations
do u=t,n_act_orb do u=t,n_act_orb
if (t.eq.u) then if (t.eq.u) then
bstart=a bstart=a
@ -542,4 +543,4 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
!$OMP END PARALLEL !$OMP END PARALLEL
END_PROVIDER END_PROVIDER

102
src/casscf_cipsi/natorb.irp.f
View File

@ -72,84 +72,27 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
BEGIN_DOC BEGIN_DOC
! 4-index transformation of 2part matrices ! 4-index transformation of 2part matrices
END_DOC END_DOC
integer :: i,j,k,l,p,q
real*8 :: d(n_act_orb)
! index per index double precision, allocatable :: tmp(:,:,:,:)
! first quarter allocate(tmp(n_act_orb,n_act_orb,n_act_orb,n_act_orb))
P0tuvx_no(:,:,:,:) = P0tuvx(:,:,:,:)
do j=1,n_act_orb call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
do k=1,n_act_orb P0tuvx, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
do l=1,n_act_orb tmp, (n_act_orb*n_act_orb*n_act_orb))
do p=1,n_act_orb
d(p)=0.D0 call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
end do tmp, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
do p=1,n_act_orb P0tuvx_no, (n_act_orb*n_act_orb*n_act_orb))
do q=1,n_act_orb
d(p)+=P0tuvx_no(q,j,k,l)*natorbsCI(q,p) call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
end do P0tuvx_no, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
end do tmp, (n_act_orb*n_act_orb*n_act_orb))
do p=1,n_act_orb
P0tuvx_no(p,j,k,l)=d(p) call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
end do tmp, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
end do P0tuvx_no, (n_act_orb*n_act_orb*n_act_orb))
end do
end do deallocate(tmp)
! 2nd quarter
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=P0tuvx_no(j,q,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(j,p,k,l)=d(p)
end do
end do
end do
end do
! 3rd quarter
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=P0tuvx_no(j,k,q,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(j,k,p,l)=d(p)
end do
end do
end do
end do
! 4th quarter
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=P0tuvx_no(j,k,l,q)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(j,k,l,p)=d(p)
end do
end do
end do
end do
END_PROVIDER END_PROVIDER
@ -160,6 +103,7 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
BEGIN_DOC BEGIN_DOC
! Transformed one-e integrals ! Transformed one-e integrals
END_DOC END_DOC
integer :: i,j, p, q integer :: i,j, p, q
real*8 :: d(n_act_orb) real*8 :: d(n_act_orb)
one_ints_no(:,:)=mo_one_e_integrals(:,:) one_ints_no(:,:)=mo_one_e_integrals(:,:)
@ -168,10 +112,8 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
do j=1,mo_num do j=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb do q=1,n_act_orb
d(p)+=one_ints_no(list_act(q),j)*natorbsCI(q,p) d(p) = d(p) + one_ints_no(list_act(q),j)*natorbsCI(q,p)
end do end do
end do end do
do p=1,n_act_orb do p=1,n_act_orb
@ -183,8 +125,6 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
do j=1,mo_num do j=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb do q=1,n_act_orb
d(p)+=one_ints_no(j,list_act(q))*natorbsCI(q,p) d(p)+=one_ints_no(j,list_act(q))*natorbsCI(q,p)
end do end do

2
src/mo_two_e_ints/map_integrals.irp.f
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@ -86,10 +86,8 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:mo_integrals_cache_s
call set_multiple_levels_omp(.False.) call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DO PRIVATE(k,l,ii) SCHEDULE(dynamic) !$OMP PARALLEL DO PRIVATE(k,l,ii) SCHEDULE(dynamic)
do l=mo_integrals_cache_min,mo_integrals_cache_max do l=mo_integrals_cache_min,mo_integrals_cache_max
print *, l
do k=mo_integrals_cache_min,mo_integrals_cache_max do k=mo_integrals_cache_min,mo_integrals_cache_max
ii = int(l-mo_integrals_cache_min,8) ii = int(l-mo_integrals_cache_min,8)
ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8)) ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8))