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This commit is contained in:
AbdAmmar 2023-09-15 11:37:11 +02:00
parent bb155c0dfd
commit b26f7e7fe6
115 changed files with 9231 additions and 678 deletions
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2
.github/workflows/configuration.yml vendored
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@ -22,7 +22,7 @@ jobs:
- uses: actions/checkout@v3
- name: Install dependencies
run: |
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config hdf5
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config libhdf5-dev
- name: zlib
run: |
./configure -i zlib || echo OK

5
RELEASE_NOTES.org
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@ -10,7 +10,8 @@
- Added many types of integrals
- Accelerated four-index transformation
- Added transcorrelated SCF
- Added transcorrelated CIPSI
- Added bi-orthonormal transcorrelated CIPSI
- Added Cholesky decomposition of AO integrals
- Added CCSD and CCSD(T)
- Added MO localization
- Changed coupling parameters for ROHF
@ -20,7 +21,7 @@
- Removed cryptokit dependency in OCaml
- Using now standard convention in RDM
- Added molecular properties
- [ ] Added GTOs with complex exponent
- Added GTOs with complex exponent
*** TODO: take from dev
- Updated version of f77-zmq

2
config/gfortran_armpl.cfg
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@ -14,7 +14,7 @@
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
LAPACK_LIB : -larmpl_lp64
LAPACK_LIB : -larmpl_lp64_mp
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

66
config/ifort_2021_debug.cfg Normal file
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@ -0,0 +1,66 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

13
etc/qp.rc
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@ -188,7 +188,18 @@ _qp_Complete()
;;
esac;;
set_file)
COMPREPLY=( $(compgen -W "$(for i in */ $(find . -name ezfio | sed 's/ezfio$/.version/') ; do [[ -f $i ]] && echo ${i%/.version} ; done)" -- ${cur} ) )
# Array to store directory names
dirs=""
# Find directories containing "ezfio/.version" file recursively
for i in $(find . -name ezfio | sed 's/ezfio$/.version/')
do
dir_name=${i%/.version} # Remove the ".version" suffix
dir_name=${dir_name#./} # Remove the leading "./"
dirs+="./$dir_name "
done
COMPREPLY=( $(compgen -W "$dirs" -- ${cur} ) )
return 0
;;
plugins)

2
external/ezfio vendored

@ -1 +1 @@
Subproject commit 0520b5e2cf70e2451c37ce5b7f2f64f6d2e5e956
Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271

6
src/ao_two_e_ints/EZFIO.cfg
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@ -4,6 +4,12 @@ doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[io_ao_cholesky]
type: Disk_access
doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_threshold]
type: Threshold
doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero

516
src/ao_two_e_ints/cholesky.irp.f
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@ -1,121 +1,3 @@
BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
implicit none
BEGIN_DOC
! Number of Cholesky vectors in AO basis
END_DOC
cholesky_ao_num_guess = ao_num*ao_num
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, cholesky_ao_num_guess) ]
use mmap_module
implicit none
BEGIN_DOC
! Cholesky vectors in AO basis: (ik|a):
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
END_DOC
type(c_ptr) :: ptr
integer :: fd, i,j,k,l,m,rank
double precision, pointer :: ao_integrals(:,:,:,:)
double precision, external :: ao_two_e_integral
! Store AO integrals in a memory mapped file
call mmap(trim(ezfio_work_dir)//'ao_integrals', &
(/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), &
8, fd, .False., ptr)
call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/))
print*, 'Providing the AO integrals (Cholesky)'
call wall_time(wall_1)
call cpu_time(cpu_1)
ao_integrals = 0.d0
double precision :: integral, cpu_1, cpu_2, wall_1, wall_2
logical, external :: ao_two_e_integral_zero
double precision, external :: get_ao_two_e_integral
if (read_ao_two_e_integrals) then
PROVIDE ao_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,ao_num
do k=1,ao_num
do i=1,ao_num
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
ao_integrals(i,k,j,l) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP END PARALLEL
else
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP END PARALLEL
call wall_time(wall_2)
call cpu_time(cpu_2)
print*, 'AO integrals provided:'
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
endif
! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_cholesky_threshold, ao_num*ao_num, cholesky_ao)
print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
! Remove mmap
double precision, external :: getUnitAndOpen
call munmap( &
(/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), &
8, fd, ptr)
open(unit=99,file=trim(ezfio_work_dir)//'ao_integrals')
close(99, status='delete')
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ]
implicit none
BEGIN_DOC
@ -131,3 +13,401 @@ BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num,
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, 1) ]
implicit none
BEGIN_DOC
! Cholesky vectors in AO basis: (ik|a):
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
!
! Last dimension of cholesky_ao is cholesky_ao_num
END_DOC
integer :: rank, ndim
double precision :: tau
double precision, pointer :: L(:,:), L_old(:,:)
double precision :: s
double precision, parameter :: dscale = 1.d0
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:)
logical, allocatable :: computed(:)
integer :: i,j,k,m,p,q, qj, dj, p2, q2
integer :: N, np, nq
double precision :: Dmax, Dmin, Qmax, f
double precision, external :: get_ao_two_e_integral
logical, external :: ao_two_e_integral_zero
double precision, external :: ao_two_e_integral
integer :: block_size, iblock, ierr
double precision :: mem
double precision, external :: memory_of_double, memory_of_int
integer, external :: getUnitAndOpen
integer :: iunit
ndim = ao_num*ao_num
deallocate(cholesky_ao)
if (read_ao_cholesky) then
print *, 'Reading Cholesky vectors from disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'R')
read(iunit) rank
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
read(iunit) cholesky_ao
close(iunit)
cholesky_ao_num = rank
else
PROVIDE nucl_coord
if (do_direct_integrals) then
if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then
! Trigger providers inside ao_two_e_integral
continue
endif
else
PROVIDE ao_two_e_integrals_in_map
endif
tau = ao_cholesky_threshold
mem = 6.d0 * memory_of_double(ndim) + 6.d0 * memory_of_int(ndim)
call check_mem(mem, irp_here)
call print_memory_usage()
allocate(L(ndim,1))
print *, ''
print *, 'Cholesky decomposition of AO integrals'
print *, '======================================'
print *, ''
print *, '============ ============='
print *, ' Rank Threshold'
print *, '============ ============='
rank = 0
allocate( D(ndim), Lset(ndim), Dset(ndim) )
allocate( addr(3,ndim) )
! 1.
k=0
do j=1,ao_num
do i=1,ao_num
k = k+1
addr(1,k) = i
addr(2,k) = j
addr(3,k) = (i-1)*ao_num + j
enddo
enddo
if (do_direct_integrals) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided)
do i=1,ndim
D(i) = ao_two_e_integral(addr(1,i), addr(2,i), &
addr(1,i), addr(2,i))
enddo
!$OMP END PARALLEL DO
else
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided)
do i=1,ndim
D(i) = get_ao_two_e_integral(addr(1,i), addr(1,i), &
addr(2,i), addr(2,i), &
ao_integrals_map)
enddo
!$OMP END PARALLEL DO
endif
Dmax = maxval(D)
! 2.
np=0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
endif
enddo
! 3.
N = 0
! 4.
i = 0
! 5.
do while ( (Dmax > tau).and.(rank < ndim) )
! a.
i = i+1
s = 0.01d0
! Inrease s until the arrays fit in memory
do while (.True.)
! b.
Dmin = max(s*Dmax,tau)
! c.
nq=0
do p=1,np
if ( D(Lset(p)) > Dmin ) then
nq = nq+1
Dset(nq) = Lset(p)
endif
enddo
call total_memory(mem)
mem = mem &
+ np*memory_of_double(nq) &! Delta(np,nq)
+ (rank+nq)* memory_of_double(ndim) &! L(ndim,rank+nq)
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
if (mem > qp_max_mem) then
s = s*2.d0
else
exit
endif
if ((s > 1.d0).or.(nq == 0)) then
call print_memory_usage()
print *, 'Not enough memory. Reduce cholesky threshold'
stop -1
endif
enddo
! d., e.
block_size = max(N,24)
L_old => L
allocate(L(ndim,rank+nq), stat=ierr)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k,j)
do k=1,rank
do j=1,ndim
L(j,k) = L_old(j,k)
enddo
enddo
!$OMP END PARALLEL DO
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (Delta(np,nq))'
stop -1
endif
allocate(Ltmp_p(np,block_size), stat=ierr)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))'
stop -1
endif
allocate(Ltmp_q(nq,block_size), stat=ierr)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))'
stop -1
endif
allocate(computed(nq))
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
!$OMP DO
do q=1,nq
do j=1,np
Delta(j,q) = 0.d0
enddo
computed(q) = .False.
enddo
!$OMP ENDDO NOWAIT
!$OMP DO
do k=1,N
do p=1,np
Ltmp_p(p,k) = L(Lset(p),k)
enddo
do q=1,nq
Ltmp_q(q,k) = L(Dset(q),k)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP END PARALLEL
if (N>0) then
call dgemm('N','T', np, nq, N, -1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
endif
! f.
Qmax = D(Dset(1))
do q=1,nq
Qmax = max(Qmax, D(Dset(q)))
enddo
! g.
iblock = 0
do j=1,nq
if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit
! i.
rank = N+j
if (iblock == block_size) then
call dgemm('N','T',np,nq,block_size,-1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
iblock = 0
endif
! ii.
do dj=1,nq
qj = Dset(dj)
if (D(qj) == Qmax) then
exit
endif
enddo
L(1:ndim, rank) = 0.d0
if (.not.computed(dj)) then
m = dj
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(guided)
do k=np,1,-1
if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
if (do_direct_integrals) then
Delta(k,m) = Delta(k,m) + &
ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),&
addr(1,Dset(m)), addr(2,Dset(m)))
else
Delta(k,m) = Delta(k,m) + &
get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
endif
endif
enddo
!$OMP END PARALLEL DO
computed(dj) = .True.
endif
iblock = iblock+1
do p=1,np
Ltmp_p(p,iblock) = Delta(p,dj)
enddo
! iv.
if (iblock > 1) then
call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0,&
Ltmp_p(1,iblock), 1)
endif
! iii.
f = 1.d0/dsqrt(Qmax)
!$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared)
!$OMP DO
do p=1,np
Ltmp_p(p,iblock) = Ltmp_p(p,iblock) * f
L(Lset(p), rank) = Ltmp_p(p,iblock)
D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,iblock) * Ltmp_p(p,iblock)
enddo
!$OMP END DO
!$OMP DO
do q=1,nq
Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo
!$OMP END DO
!$OMP END PARALLEL
Qmax = D(Dset(1))
do q=1,nq
Qmax = max(Qmax, D(Dset(q)))
enddo
enddo
print '(I10, 4X, ES12.3)', rank, Qmax
deallocate(computed)
deallocate(Delta)
deallocate(Ltmp_p)
deallocate(Ltmp_q)
! i.
N = rank
! j.
Dmax = D(Lset(1))
do p=1,np
Dmax = max(Dmax, D(Lset(p)))
enddo
np=0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
endif
enddo
enddo
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': Allocation failed'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k)
do k=1,rank
call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1)
enddo
!$OMP END PARALLEL DO
deallocate(L)
cholesky_ao_num = rank
print *, '============ ============='
print *, ''
if (write_ao_cholesky) then
print *, 'Writing Cholesky vectors to disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W')
write(iunit) rank
write(iunit) cholesky_ao
close(iunit)
call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read')
endif
endif
print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
print *, ''
END_PROVIDER

511
src/ao_two_e_ints/two_e_integrals.irp.f
View File

@ -460,7 +460,7 @@ BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz, (ao_num, ao_num)
!$OMP PARALLEL DO PRIVATE(i,k) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED (ao_num,ao_two_e_integral_schwartz) &
!$OMP SCHEDULE(dynamic)
!$OMP SCHEDULE(guided)
do i=1,ao_num
do k=1,i
ao_two_e_integral_schwartz(i,k) = dsqrt(ao_two_e_integral(i,i,k,k))
@ -951,7 +951,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
double precision :: X(0:max_dim)
double precision :: Y(0:max_dim)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y
integer :: nx, ix,iy,ny
integer :: nx, ix,iy,ny,ib
ASSERT (a>2)
!DIR$ LOOP COUNT(8)
@ -974,8 +974,43 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
enddo
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_10,2,d,nd)
call multiply_poly_c2(X,nx,B_10,d,nd)
! call multiply_poly_c2_inline_2e(X,nx,B_10,d,nd)
if (nx >= 0) then
select case (nx)
case (0)
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(1) * X(0)
d(2) = d(2) + B_10(2) * X(0)
case (1)
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0)
d(2) = d(2) + B_10(1) * X(1) + B_10(2) * X(0)
d(3) = d(3) + B_10(2) * X(1)
case (2)
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0)
d(2) = d(2) + B_10(0) * X(2) + B_10(1) * X(1) + B_10(2) * X(0)
d(3) = d(3) + B_10(1) * X(2) + B_10(2) * X(1)
d(4) = d(4) + B_10(2) * X(2)
case default
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0)
do ib=2,nx
d(ib) = d(ib) + B_10(0) * X(ib) + B_10(1) * X(ib-1) + B_10(2) * X(ib-2)
enddo
d(nx+1) = d(nx+1) + B_10(1) * X(nx) + B_10(2) * X(nx-1)
d(nx+2) = d(nx+2) + B_10(2) * X(nx)
end select
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
nx = nd
!DIR$ LOOP COUNT(8)
@ -996,9 +1031,47 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
X(ix) *= c
enddo
endif
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
call multiply_poly_c2(X,nx,B_00,d,nd)
! call multiply_poly_c2_inline_2e(X,nx,B_00,d,nd)
if(nx >= 0) then
select case (nx)
case (0)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(2) * X(0)
case (1)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(1) * X(1) + B_00(2) * X(0)
d(3) = d(3) + B_00(2) * X(1)
case (2)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(0) * X(2) + B_00(1) * X(1) + B_00(2) * X(0)
d(3) = d(3) + B_00(1) * X(2) + B_00(2) * X(1)
d(4) = d(4) + B_00(2) * X(2)
case default
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
do ib=2,nx
d(ib) = d(ib) + B_00(0) * X(ib) + B_00(1) * X(ib-1) + B_00(2) * X(ib-2)
enddo
d(nx+1) = d(nx+1) + B_00(1) * X(nx) + B_00(2) * X(nx-1)
d(nx+2) = d(nx+2) + B_00(2) * X(nx)
end select
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
endif
ny=0
@ -1016,8 +1089,45 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
endif
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
call multiply_poly_c2(Y,ny,C_00,d,nd)
! call multiply_poly_c2_inline_2e(Y,ny,C_00,d,nd)
if(ny >= 0) then
select case (ny)
case (0)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(2) * Y(0)
case (1)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(1) * Y(1) + C_00(2) * Y(0)
d(3) = d(3) + C_00(2) * Y(1)
case (2)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(0) * Y(2) + C_00(1) * Y(1) + C_00(2) * Y(0)
d(3) = d(3) + C_00(1) * Y(2) + C_00(2) * Y(1)
d(4) = d(4) + C_00(2) * Y(2)
case default
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
do ib=2,ny
d(ib) = d(ib) + C_00(0) * Y(ib) + C_00(1) * Y(ib-1) + C_00(2) * Y(ib-2)
enddo
d(ny+1) = d(ny+1) + C_00(1) * Y(ny) + C_00(2) * Y(ny-1)
d(ny+2) = d(ny+2) + C_00(2) * Y(ny)
end select
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
@ -1034,7 +1144,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
double precision :: X(0:max_dim)
double precision :: Y(0:max_dim)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y
integer :: nx, ix,iy,ny
integer :: nx, ix,iy,ny,ib
if( (c<0).or.(nd<0) )then
nd = -1
@ -1056,8 +1166,44 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
endif
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
call multiply_poly_c2(X,nx,B_00,d,nd)
! call multiply_poly_c2_inline_2e(X,nx,B_00,d,nd)
if(nx >= 0) then
select case (nx)
case (0)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(2) * X(0)
case (1)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(1) * X(1) + B_00(2) * X(0)
d(3) = d(3) + B_00(2) * X(1)
case (2)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(0) * X(2) + B_00(1) * X(1) + B_00(2) * X(0)
d(3) = d(3) + B_00(1) * X(2) + B_00(2) * X(1)
d(4) = d(4) + B_00(2) * X(2)
case default
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
do ib=2,nx
d(ib) = d(ib) + B_00(0) * X(ib) + B_00(1) * X(ib-1) + B_00(2) * X(ib-2)
enddo
d(nx+1) = d(nx+1) + B_00(1) * X(nx) + B_00(2) * X(nx-1)
d(nx+2) = d(nx+2) + B_00(2) * X(nx)
end select
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
ny=0
@ -1068,8 +1214,44 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
call multiply_poly_c2(Y,ny,C_00,d,nd)
! call multiply_poly_c2_inline_2e(Y,ny,C_00,d,nd)
if(ny >= 0) then
select case (ny)
case (0)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(2) * Y(0)
case (1)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(1) * Y(1) + C_00(2) * Y(0)
d(3) = d(3) + C_00(2) * Y(1)
case (2)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(0) * Y(2) + C_00(1) * Y(1) + C_00(2) * Y(0)
d(3) = d(3) + C_00(1) * Y(2) + C_00(2) * Y(1)
d(4) = d(4) + C_00(2) * Y(2)
case default
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
do ib=2,ny
d(ib) = d(ib) + C_00(0) * Y(ib) + C_00(1) * Y(ib-1) + C_00(2) * Y(ib-2)
enddo
d(ny+1) = d(ny+1) + C_00(1) * Y(ny) + C_00(2) * Y(ny-1)
d(ny+2) = d(ny+2) + C_00(2) * Y(ny)
end select
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end
@ -1087,7 +1269,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
double precision :: X(0:max_dim)
double precision :: Y(0:max_dim)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y
integer :: nx, ix,iy,ny
integer :: nx, ix,iy,ny,ib
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
@ -1097,8 +1279,44 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_10,2,d,nd)
call multiply_poly_c2(X,nx,B_10,d,nd)
! call multiply_poly_c2_inline_2e(X,nx,B_10,d,nd)
if(nx >= 0) then
select case (nx)
case (0)
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(1) * X(0)
d(2) = d(2) + B_10(2) * X(0)
case (1)
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0)
d(2) = d(2) + B_10(1) * X(1) + B_10(2) * X(0)
d(3) = d(3) + B_10(2) * X(1)
case (2)
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0)
d(2) = d(2) + B_10(0) * X(2) + B_10(1) * X(1) + B_10(2) * X(0)
d(3) = d(3) + B_10(1) * X(2) + B_10(2) * X(1)
d(4) = d(4) + B_10(2) * X(2)
case default
d(0) = d(0) + B_10(0) * X(0)
d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0)
do ib=2,nx
d(ib) = d(ib) + B_10(0) * X(ib) + B_10(1) * X(ib-1) + B_10(2) * X(ib-2)
enddo
d(nx+1) = d(nx+1) + B_10(1) * X(nx) + B_10(2) * X(nx-1)
d(nx+2) = d(nx+2) + B_10(2) * X(nx)
end select
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
nx = nd
!DIR$ LOOP COUNT(8)
@ -1117,8 +1335,44 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
endif
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
call multiply_poly_c2(X,nx,B_00,d,nd)
! call multiply_poly_c2_inline_2e(X,nx,B_00,d,nd)
if(nx >= 0) then
select case (nx)
case (0)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(2) * X(0)
case (1)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(1) * X(1) + B_00(2) * X(0)
d(3) = d(3) + B_00(2) * X(1)
case (2)
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
d(2) = d(2) + B_00(0) * X(2) + B_00(1) * X(1) + B_00(2) * X(0)
d(3) = d(3) + B_00(1) * X(2) + B_00(2) * X(1)
d(4) = d(4) + B_00(2) * X(2)
case default
d(0) = d(0) + B_00(0) * X(0)
d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0)
do ib=2,nx
d(ib) = d(ib) + B_00(0) * X(ib) + B_00(1) * X(ib-1) + B_00(2) * X(ib-2)
enddo
d(nx+1) = d(nx+1) + B_00(1) * X(nx) + B_00(2) * X(nx-1)
d(nx+2) = d(nx+2) + B_00(2) * X(nx)
end select
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
ny=0
!DIR$ LOOP COUNT(8)
@ -1129,8 +1383,45 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
call multiply_poly_c2(Y,ny,C_00,d,nd)
! call multiply_poly_c2_inline_2e(Y,ny,C_00,d,nd)
if(ny >= 0) then
select case (ny)
case (0)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(2) * Y(0)
case (1)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(1) * Y(1) + C_00(2) * Y(0)
d(3) = d(3) + C_00(2) * Y(1)
case (2)
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
d(2) = d(2) + C_00(0) * Y(2) + C_00(1) * Y(1) + C_00(2) * Y(0)
d(3) = d(3) + C_00(1) * Y(2) + C_00(2) * Y(1)
d(4) = d(4) + C_00(2) * Y(2)
case default
d(0) = d(0) + C_00(0) * Y(0)
d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0)
do ib=2,ny
d(ib) = d(ib) + C_00(0) * Y(ib) + C_00(1) * Y(ib-1) + C_00(2) * Y(ib-2)
enddo
d(ny+1) = d(ny+1) + C_00(1) * Y(ny) + C_00(2) * Y(ny-1)
d(ny+2) = d(ny+2) + C_00(2) * Y(ny)
end select
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
@ -1147,7 +1438,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
integer :: nx, ix,ny
double precision :: X(0:max_dim),Y(0:max_dim)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
integer :: i
integer :: i, ib
select case (c)
case (0)
@ -1178,8 +1469,45 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
Y(2) = D_00(2)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,D_00,2,d,nd)
call multiply_poly_c2(Y,ny,D_00,d,nd)
! call multiply_poly_c2_inline_2e(Y,ny,D_00,d,nd)
if(ny >= 0) then
select case (ny)
case (0)
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(1) * Y(0)
d(2) = d(2) + D_00(2) * Y(0)
case (1)
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0)
d(2) = d(2) + D_00(1) * Y(1) + D_00(2) * Y(0)
d(3) = d(3) + D_00(2) * Y(1)
case (2)
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0)
d(2) = d(2) + D_00(0) * Y(2) + D_00(1) * Y(1) + D_00(2) * Y(0)
d(3) = d(3) + D_00(1) * Y(2) + D_00(2) * Y(1)
d(4) = d(4) + D_00(2) * Y(2)
case default
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0)
do ib=2,ny
d(ib) = d(ib) + D_00(0) * Y(ib) + D_00(1) * Y(ib-1) + D_00(2) * Y(ib-2)
enddo
d(ny+1) = d(ny+1) + D_00(1) * Y(ny) + D_00(2) * Y(ny-1)
d(ny+2) = d(ny+2) + D_00(2) * Y(ny)
end select
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
return
@ -1198,8 +1526,44 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
enddo
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_01,2,d,nd)
call multiply_poly_c2(X,nx,B_01,d,nd)
! call multiply_poly_c2_inline_2e(X,nx,B_01,d,nd)
if(nx >= 0) then
select case (nx)
case (0)
d(0) = d(0) + B_01(0) * X(0)
d(1) = d(1) + B_01(1) * X(0)
d(2) = d(2) + B_01(2) * X(0)
case (1)
d(0) = d(0) + B_01(0) * X(0)
d(1) = d(1) + B_01(0) * X(1) + B_01(1) * X(0)
d(2) = d(2) + B_01(1) * X(1) + B_01(2) * X(0)
d(3) = d(3) + B_01(2) * X(1)
case (2)
d(0) = d(0) + B_01(0) * X(0)
d(1) = d(1) + B_01(0) * X(1) + B_01(1) * X(0)
d(2) = d(2) + B_01(0) * X(2) + B_01(1) * X(1) + B_01(2) * X(0)
d(3) = d(3) + B_01(1) * X(2) + B_01(2) * X(1)
d(4) = d(4) + B_01(2) * X(2)
case default
d(0) = d(0) + B_01(0) * X(0)
d(1) = d(1) + B_01(0) * X(1) + B_01(1) * X(0)
do ib=2,nx
d(ib) = d(ib) + B_01(0) * X(ib) + B_01(1) * X(ib-1) + B_01(2) * X(ib-2)
enddo
d(nx+1) = d(nx+1) + B_01(1) * X(nx) + B_01(2) * X(nx-1)
d(nx+2) = d(nx+2) + B_01(2) * X(nx)
end select
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
ny = 0
!DIR$ LOOP COUNT(6)
@ -1209,8 +1573,45 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,D_00,2,d,nd)
call multiply_poly_c2(Y,ny,D_00,d,nd)
! call multiply_poly_c2_inline_2e(Y,ny,D_00,d,nd)
if(ny >= 0) then
select case (ny)
case (0)
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(1) * Y(0)
d(2) = d(2) + D_00(2) * Y(0)
case (1)
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0)
d(2) = d(2) + D_00(1) * Y(1) + D_00(2) * Y(0)
d(3) = d(3) + D_00(2) * Y(1)
case (2)
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0)
d(2) = d(2) + D_00(0) * Y(2) + D_00(1) * Y(1) + D_00(2) * Y(0)
d(3) = d(3) + D_00(1) * Y(2) + D_00(2) * Y(1)
d(4) = d(4) + D_00(2) * Y(2)
case default
d(0) = d(0) + D_00(0) * Y(0)
d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0)
do ib=2,ny
d(ib) = d(ib) + D_00(0) * Y(ib) + D_00(1) * Y(ib-1) + D_00(2) * Y(ib-2)
enddo
d(ny+1) = d(ny+1) + D_00(1) * Y(ny) + D_00(2) * Y(ny-1)
d(ny+2) = d(ny+2) + D_00(2) * Y(ny)
end select
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end select
end
@ -1232,7 +1633,8 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
logical, external :: ao_two_e_integral_zero
integer :: i,k
double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
double precision, external :: ao_two_e_integral
double precision :: cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thr
integer :: kk, m, j1, i1
@ -1299,3 +1701,56 @@ subroutine multiply_poly_local(b,nb,c,nc,d,nd)
end
!DIR$ FORCEINLINE
subroutine multiply_poly_c2_inline_2e(b,nb,c,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nb
integer, intent(out) :: nd
double precision, intent(in) :: b(0:nb), c(0:2)
double precision, intent(inout) :: d(0:nb+2)
integer :: ndtmp
integer :: ib, ic, id, k
if(nb < 0) return !False if nb>=0
select case (nb)
case (0)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(1) * b(0)
d(2) = d(2) + c(2) * b(0)
case (1)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(1) * b(1) + c(2) * b(0)
d(3) = d(3) + c(2) * b(1)
case (2)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(0) * b(2) + c(1) * b(1) + c(2) * b(0)
d(3) = d(3) + c(1) * b(2) + c(2) * b(1)
d(4) = d(4) + c(2) * b(2)
case default
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
do ib=2,nb
d(ib) = d(ib) + c(0) * b(ib) + c(1) * b(ib-1) + c(2) * b(ib-2)
enddo
d(nb+1) = d(nb+1) + c(1) * b(nb) + c(2) * b(nb-1)
d(nb+2) = d(nb+2) + c(2) * b(nb)
end select
do nd = nb+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
end

49
src/casscf_cipsi/50.casscf.bats Normal file
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@ -0,0 +1,49 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run_stoch() {
thresh=$2
test_exe casscf || skip
qp set perturbation do_pt2 True
qp set determinants n_det_max $3
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 4
qp run casscf | tee casscf.out
energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
@test "F2" { # 18.0198s
rm -rf f2_casscf
qp_create_ezfio -b aug-cc-pvdz ../input/f2.zmt -o f2_casscf
qp set_file f2_casscf
qp run scf
qp set_mo_class --core="[1-6,8-9]" --act="[7,10]" --virt="[11-46]"
run_stoch -198.773366970 1.e-4 100000
}
@test "N2" { # 18.0198s
rm -rf n2_casscf
qp_create_ezfio -b aug-cc-pvdz ../input/n2.xyz -o n2_casscf
qp set_file n2_casscf
qp run scf
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
run_stoch -109.0961643162 1.e-4 100000
}
@test "N2_stretched" {
rm -rf n2_stretched_casscf
qp_create_ezfio -b aug-cc-pvdz -m 7 ../input/n2_stretched.xyz -o n2_stretched_casscf
qp set_file n2_stretched_casscf
qp run scf | tee scf.out
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
qp set electrons elec_alpha_num 7
qp set electrons elec_beta_num 7
run_stoch -108.7860471300 1.e-4 100000
#
}

75
src/casscf_cipsi/EZFIO.cfg Normal file
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@ -0,0 +1,75 @@
[energy]
type: double precision
doc: Calculated Selected |FCI| energy
interface: ezfio
size: (determinants.n_states)
[energy_pt2]
type: double precision
doc: Calculated |FCI| energy + |PT2|
interface: ezfio
size: (determinants.n_states)
[state_following_casscf]
type: logical
doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
interface: ezfio,provider,ocaml
default: False
[diag_hess_cas]
type: logical
doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF
interface: ezfio,provider,ocaml
default: False
[hess_cv_cv]
type: logical
doc: If |true|, the core-virtual - core-virtual part of the hessian is computed
interface: ezfio,provider,ocaml
default: True
[level_shift_casscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.005
[fast_2rdm]
type: logical
doc: If true, the two-rdm are computed with a fast algo
interface: ezfio,provider,ocaml
default: True
[criterion_casscf]
type: character*(32)
doc: choice of the criterion for the convergence of the casscf: can be energy or gradients or e_pt2
interface: ezfio, provider, ocaml
default: e_pt2
[thresh_casscf]
type: Threshold
doc: Threshold on the convergence of the CASCF energy.
interface: ezfio,provider,ocaml
default: 1.e-06
[pt2_min_casscf]
type: Threshold
doc: Minimum value of the pt2_max parameter for the CIPSI in the CASSCF iterations.
interface: ezfio,provider,ocaml
default: 1.e-04
[n_big_act_orb]
type: integer
doc: Number of active orbitals from which the active space is considered as large, and therefore pt2_min_casscf is activated.
interface: ezfio,provider,ocaml
default: 16
[adaptive_pt2_max]
type: logical
doc: If |true|, the pt2_max value in the CIPSI iterations will automatically adapt, otherwise it is fixed at the value given in the EZFIO folder
interface: ezfio,provider,ocaml
default: True

5
src/casscf_cipsi/NEED Normal file
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@ -0,0 +1,5 @@
cipsi
selectors_full
generators_cas
two_body_rdm
dav_general_mat

5
src/casscf_cipsi/README.rst Normal file
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@ -0,0 +1,5 @@
======
casscf
======
|CASSCF| program with the CIPSI algorithm.

6
src/casscf_cipsi/bavard.irp.f Normal file
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@ -0,0 +1,6 @@
! -*- F90 -*-
BEGIN_PROVIDER [logical, bavard]
! bavard=.true.
bavard=.false.
END_PROVIDER

155
src/casscf_cipsi/bielec.irp.f Normal file
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@ -0,0 +1,155 @@
BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC
! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
real*8 :: mo_two_e_integral
bielec_PQxx(:,:,:,:) = 0.d0
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx, &
!$OMP n_act_orb,mo_integrals_map,list_act)
!$OMP DO
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do j=i,n_core_inact_orb
jj=list_core_inact(j)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
end do
do j=1,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
end do
end do
!$OMP END DO
!$OMP DO
do i=1,n_act_orb
ii=list_act(i)
i3=i+n_core_inact_orb
do j=i,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
end do
end do
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_DOC
! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
double precision, allocatable :: integrals_array(:,:)
real*8 :: mo_two_e_integral
PROVIDE mo_two_e_integrals_in_map
bielec_PxxQ = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
!$OMP n_act_orb,mo_integrals_map,list_act)
allocate(integrals_array(mo_num,mo_num))
!$OMP DO
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do j=i,n_core_inact_orb
jj=list_core_inact(j)
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
end do
end do
end do
do j=1,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
end do
end do
end do
end do
!$OMP END DO
! (ip|qj)
!$OMP DO
do i=1,n_act_orb
ii=list_act(i)
i3=i+n_core_inact_orb
do j=i,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
end do
end do
end do
end do
!$OMP END DO
deallocate(integrals_array)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
BEGIN_DOC
! bielecCI : integrals (tu|vp) with p arbitrary, tuv active
! index p runs over the whole basis, t,u,v only over the active orbitals
END_DOC
implicit none
integer :: i,j,k,p,t,u,v
double precision, external :: mo_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,p,t,u,v) &
!$OMP SHARED(mo_num,n_act_orb,list_act,bielecCI)
do p=1,mo_num
do j=1,n_act_orb
u=list_act(j)
do k=1,n_act_orb
v=list_act(k)
do i=1,n_act_orb
t=list_act(i)
bielecCI(i,k,j,p) = mo_two_e_integral(t,u,v,p)
end do
end do
end do
end do
!$OMP END PARALLEL DO
END_PROVIDER

369
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@ -0,0 +1,369 @@
BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC
! integral (pq|xx) in the basis of natural MOs
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,k)=bielec_PQxx_no(list_act(p),j,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
bielec_PQxx_no(list_act(p),j,k,l)=d(p,j,k)
end do
end do
do j=1,mo_num
do p=1,n_act_orb
f(p,j,k)=bielec_PQxx_no(j,list_act(p),k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
do j=1,mo_num
bielec_PQxx_no(j,list_act(p),k,l)=d(p,j,k)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate (f,d)
allocate (f(mo_num,mo_num,n_act_orb),d(mo_num,mo_num,n_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+p,l)
end do
end do
end do
call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
f, mo_num*mo_num, &
natorbsCI, n_act_orb, &
0.d0, &
d, mo_num*mo_num)
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
f(j,k,p) = bielec_PQxx_no(j,k,l,n_core_inact_orb+p)
end do
end do
end do
call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
f, mo_num*mo_num, &
natorbsCI, n_act_orb, &
0.d0, &
d, mo_num*mo_num)
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO
deallocate (f,d)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_DOC
! integral (px|xq) in the basis of natural MOs
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
d(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb))
!$OMP DO
do j=1,mo_num
bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_core_inact_act_orb**2,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
bielec_PxxQ_no(list_act(p),k,l,j)=d(p,k,l)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate (f,d)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
!$OMP DO
do k=1,mo_num
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p,j,l)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate(f,d)
allocate(f(mo_num,n_core_inact_act_orb,n_act_orb), &
d(mo_num,n_core_inact_act_orb,n_act_orb) )
!$OMP DO
do k=1,mo_num
do p=1,n_act_orb
do l=1,n_core_inact_act_orb
do j=1,mo_num
f(j,l,p) = bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)
end do
end do
end do
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
f, mo_num*n_core_inact_act_orb, &
natorbsCI, size(natorbsCI,1), &
0.d0, &
d, mo_num*n_core_inact_act_orb)
do p=1,n_act_orb
do l=1,n_core_inact_act_orb
do j=1,mo_num
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,p)
end do
end do
end do
end do
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do l=1,n_core_inact_act_orb
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)
end do
end do
end do
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
f, mo_num*n_core_inact_act_orb, &
natorbsCI, size(natorbsCI,1), &
0.d0, &
d, mo_num*n_core_inact_act_orb)
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)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate(f,d)
!$OMP END PARALLEL
END_PROVIDER
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
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielecCI_no,bielecCI,list_act,natorbsCI)
allocate (f(n_act_orb,n_act_orb,mo_num), &
d(n_act_orb,n_act_orb,mo_num))
!$OMP DO
do l=1,mo_num
bielecCI_no(:,:,:,l) = bielecCI(:,:,:,l)
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
f(p,j,k)=bielecCI_no(p,j,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
bielecCI_no(p,j,k,l)=d(p,j,k)
end do
end do
do j=1,n_act_orb
do p=1,n_act_orb
f(p,j,k)=bielecCI_no(j,p,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_act_orb
do p=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,p,k,l)=d(p,j,k)
end do
end do
end do
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,p,l)
end do
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,k,p,l)=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO
!$OMP DO
do l=1,n_act_orb
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,l,list_act(p))
end do
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,k,l,list_act(p))=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO
deallocate(d,f)
!$OMP END PARALLEL
END_PROVIDER

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program casscf
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
call reorder_orbitals_for_casscf
! no_vvvv_integrals = .True.
! touch no_vvvv_integrals
n_det_max_full = 500
touch n_det_max_full
pt2_relative_error = 0.04
touch pt2_relative_error
! call run_stochastic_cipsi
call run
end
subroutine run
implicit none
double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E
logical :: converged,state_following_casscf_cipsi_save
integer :: iteration
converged = .False.
energy = 0.d0
mo_label = "MCSCF"
iteration = 1
state_following_casscf_cipsi_save = state_following_casscf
state_following_casscf = .True.
touch state_following_casscf
ept2_before = 0.d0
if(adaptive_pt2_max)then
pt2_max = 0.005
SOFT_TOUCH pt2_max
endif
do while (.not.converged)
print*,'pt2_max = ',pt2_max
call run_stochastic_cipsi
energy_old = energy
energy = eone+etwo+ecore
pt2_max_before = pt2_max
call write_time(6)
call write_int(6,iteration,'CAS-SCF iteration = ')
call write_double(6,energy,'CAS-SCF energy = ')
if(n_states == 1)then
double precision :: E_PT2, PT2
call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
call ezfio_get_casscf_cipsi_energy(PT2)
PT2 -= E_PT2
call write_double(6,E_PT2,'E + PT2 energy = ')
call write_double(6,PT2,' PT2 = ')
call write_double(6,pt2_max,' PT2_MAX = ')
endif
print*,''
call write_double(6,norm_grad_vec2,'Norm of gradients = ')
call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
print*,''
call write_double(6,energy_improvement, 'Predicted energy improvement = ')
if(criterion_casscf == "energy")then
converged = dabs(energy_improvement) < thresh_scf
else if (criterion_casscf == "gradients")then
converged = norm_grad_vec2 < thresh_scf
else if (criterion_casscf == "e_pt2")then
delta_E = dabs(E_PT2 - ept2_before)
converged = dabs(delta_E) < thresh_casscf
endif
ept2_before = E_PT2
if(adaptive_pt2_max)then
pt2_max = dabs(energy_improvement / (pt2_relative_error))
pt2_max = min(pt2_max, pt2_max_before)
if(n_act_orb.ge.n_big_act_orb)then
pt2_max = max(pt2_max,pt2_min_casscf)
endif
endif
print*,''
call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
mo_coef = NewOrbs
mo_occ = occnum
call save_mos
if(.not.converged)then
iteration += 1
if(norm_grad_vec2.gt.0.01d0)then
N_det = N_states
else
N_det = max(N_det/8 ,N_states)
endif
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
read_wf = .True.
call clear_mo_map
SOFT_TOUCH mo_coef N_det psi_det psi_coef
if(adaptive_pt2_max)then
SOFT_TOUCH pt2_max
endif
if(iteration .gt. 3)then
state_following_casscf = state_following_casscf_cipsi_save
soft_touch state_following_casscf
endif
endif
enddo
end

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BEGIN_PROVIDER [ logical, do_only_1h1p ]
&BEGIN_PROVIDER [ logical, do_only_cas ]
&BEGIN_PROVIDER [ logical, do_ddci ]
implicit none
BEGIN_DOC
! In the CAS case, all those are always false except do_only_cas
END_DOC
do_only_cas = .True.
do_only_1h1p = .False.
do_ddci = .False.
END_PROVIDER

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subroutine davidson_diag_sx_mat(N_st, u_in, energies)
implicit none
integer, intent(in) :: N_st
double precision, intent(out) :: u_in(nMonoEx+1,n_states_diag), energies(N_st)
integer :: i,j,N_st_tmp, dim_in, sze, N_st_diag_in
integer, allocatable :: list_guess(:)
double precision, allocatable :: H_jj(:)
logical :: converged
N_st_diag_in = n_states_diag
provide SXmatrix
sze = nMonoEx+1
dim_in = sze
allocate(H_jj(sze), list_guess(sze))
H_jj(1) = 0.d0
N_st_tmp = 1
list_guess(1) = 1
do j = 2, nMonoEx+1
H_jj(j) = SXmatrix(j,j)
if(H_jj(j).lt.0.d0)then
list_guess(N_st_tmp) = j
N_st_tmp += 1
endif
enddo
if(N_st_tmp .ne. N_st)then
print*,'Pb in davidson_diag_sx_mat'
print*,'N_st_tmp .ne. N_st'
print*,N_st_tmp, N_st
stop
endif
print*,'Number of possibly interesting states = ',N_st
print*,'Corresponding diagonal elements of the SX matrix '
u_in = 0.d0
do i = 1, min(N_st, N_st_diag_in)
! do i = 1, N_st
j = list_guess(i)
print*,'i,j',i,j
print*,'SX(i,i) = ',H_jj(j)
u_in(j,i) = 1.d0
enddo
call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,SXmatrix)
print*,'energies = ',energies
end

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use bitmasks
BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
implicit none
BEGIN_DOC
! the first-order density matrix in the basis of the starting MOs.
! matrix is state averaged.
END_DOC
integer :: t,u
do u=1,n_act_orb
do t=1,n_act_orb
D0tu(t,u) = one_e_dm_mo_alpha_average( list_act(t), list_act(u) ) + &
one_e_dm_mo_beta_average ( list_act(t), list_act(u) )
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
BEGIN_DOC
! The second-order density matrix in the basis of the starting MOs ONLY IN THE RANGE OF ACTIVE MOS
! The values are state averaged
!
! We use the spin-free generators of mono-excitations
! E_pq destroys q and creates p
! D_pq = <0|E_pq|0> = D_qp
! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
!
! P0tuvx(p,q,r,s) = chemist notation : 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
END_DOC
implicit none
integer :: t,u,v,x
integer :: tt,uu,vv,xx
integer :: mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
integer :: ierr
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
integer :: nu1,nu2,nu11,nu12,nu21,nu22
integer :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
real*8 :: cI_mu(N_states),term
integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex
integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
if (bavard) then
write(6,*) ' providing the 2 body RDM on the active part'
endif
P0tuvx= 0.d0
if(fast_2rdm)then
do istate=1,N_states
do x = 1, n_act_orb
do v = 1, n_act_orb
do u = 1, n_act_orb
do t = 1, n_act_orb
! 1 1 2 2 1 2 1 2
P0tuvx(t,u,v,x) = 0.5d0 * state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
enddo
enddo
enddo
enddo
enddo
else
P0tuvx = P0tuvx_peter
endif
END_PROVIDER

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use bitmasks
BEGIN_PROVIDER [real*8, P0tuvx_peter, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
BEGIN_DOC
! the second-order density matrix in the basis of the starting MOs
! matrices are state averaged
!
! we use the spin-free generators of mono-excitations
! E_pq destroys q and creates p
! D_pq = <0|E_pq|0> = D_qp
! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
!
END_DOC
implicit none
integer :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
integer :: ierr
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
integer :: nu1,nu2,nu11,nu12,nu21,nu22
integer :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
real*8 :: cI_mu(N_states),term
integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex
integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
if (bavard) then
write(6,*) ' providing density matrix P0'
endif
P0tuvx_peter = 0.d0
! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
do mu=1,n_det
call det_extract(det_mu,mu,N_int)
do istate=1,n_states
cI_mu(istate)=psi_coef(mu,istate)
end do
do t=1,n_act_orb
ipart=list_act(t)
do u=1,n_act_orb
ihole=list_act(u)
! apply E_tu
call det_copy(det_mu,det_mu_ex1,N_int)
call det_copy(det_mu,det_mu_ex2,N_int)
call do_spinfree_mono_excitation(det_mu,det_mu_ex1 &
,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
! det_mu_ex1 is in the list
if (nu1.ne.-1) then
do istate=1,n_states
term=cI_mu(istate)*psi_coef(nu1,istate)*phase1
! and we fill P0_tvvu
do v=1,n_act_orb
P0tuvx_peter(t,v,v,u)-=term
end do
end do
end if
! det_mu_ex2 is in the list
if (nu2.ne.-1) then
do istate=1,n_states
term=cI_mu(istate)*psi_coef(nu2,istate)*phase2
do v=1,n_act_orb
P0tuvx_peter(t,v,v,u)-=term
end do
end do
end if
end do
end do
end do
! now we do the double excitation E_tu E_vx |0>
do mu=1,n_det
call det_extract(det_mu,mu,N_int)
do istate=1,n_states
cI_mu(istate)=psi_coef(mu,istate)
end do
do v=1,n_act_orb
ipart=list_act(v)
do x=1,n_act_orb
ihole=list_act(x)
! apply E_vx
call det_copy(det_mu,det_mu_ex1,N_int)
call det_copy(det_mu,det_mu_ex2,N_int)
call do_spinfree_mono_excitation(det_mu,det_mu_ex1 &
,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
! we apply E_tu to the first resultant determinant, thus E_tu E_vx |0>
if (ierr1.eq.1) then
do t=1,n_act_orb
jpart=list_act(t)
do u=1,n_act_orb
jhole=list_act(u)
call det_copy(det_mu_ex1,det_mu_ex11,N_int)
call det_copy(det_mu_ex1,det_mu_ex12,N_int)
call do_spinfree_mono_excitation(det_mu_ex1,det_mu_ex11&
,det_mu_ex12,nu11,nu12,jhole,jpart,phase11,phase12,ierr11,ierr12)
if (nu11.ne.-1) then
do istate=1,n_states
P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu11,istate)&
*phase11*phase1
end do
end if
if (nu12.ne.-1) then
do istate=1,n_states
P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu12,istate)&
*phase12*phase1
end do
end if
end do
end do
end if
! we apply E_tu to the second resultant determinant
if (ierr2.eq.1) then
do t=1,n_act_orb
jpart=list_act(t)
do u=1,n_act_orb
jhole=list_act(u)
call det_copy(det_mu_ex2,det_mu_ex21,N_int)
call det_copy(det_mu_ex2,det_mu_ex22,N_int)
call do_spinfree_mono_excitation(det_mu_ex2,det_mu_ex21&
,det_mu_ex22,nu21,nu22,jhole,jpart,phase21,phase22,ierr21,ierr22)
if (nu21.ne.-1) then
do istate=1,n_states
P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu21,istate)&
*phase21*phase2
end do
end if
if (nu22.ne.-1) then
do istate=1,n_states
P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu22,istate)&
*phase22*phase2
end do
end if
end do
end do
end if
end do
end do
end do
! we average by just dividing by the number of states
do x=1,n_act_orb
do v=1,n_act_orb
do u=1,n_act_orb
do t=1,n_act_orb
P0tuvx_peter(t,u,v,x)*=0.5D0/dble(N_states)
end do
end do
end do
end do
END_PROVIDER

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use bitmasks
subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, &
ispin,phase,ierr)
BEGIN_DOC
! we create the mono-excitation, and determine, if possible,
! the phase and the number in the list of determinants
END_DOC
implicit none
integer(bit_kind) :: key1(N_int,2),key2(N_int,2)
integer(bit_kind), allocatable :: keytmp(:,:)
integer :: exc(0:2,2,2),ihole,ipart,ierr,nu,ispin
real*8 :: phase
logical :: found
allocate(keytmp(N_int,2))
nu=-1
phase=1.D0
ierr=0
call det_copy(key1,key2,N_int)
! write(6,*) ' key2 before excitation ',ihole,' -> ',ipart,' spin = ',ispin
! call print_det(key2,N_int)
call do_single_excitation(key2,ihole,ipart,ispin,ierr)
! write(6,*) ' key2 after ',ihole,' -> ',ipart,' spin = ',ispin
! call print_det(key2,N_int)
! write(6,*) ' excitation ',ihole,' -> ',ipart,' gives ierr = ',ierr
if (ierr.eq.1) then
! excitation is possible
! get the phase
call get_single_excitation(key1,key2,exc,phase,N_int)
! get the number in the list
found=.false.
nu=0
!TODO BOTTLENECK
do while (.not.found)
nu+=1
if (nu.gt.N_det) then
! the determinant is possible, but not in the list
found=.true.
nu=-1
else
call det_extract(keytmp,nu,N_int)
integer :: i,ii
found=.true.
do ii=1,2
do i=1,N_int
if (keytmp(i,ii).ne.key2(i,ii)) then
found=.false.
end if
end do
end do
end if
end do
end if
!
! we found the new string, the phase, and possibly the number in the list
!
end subroutine do_signed_mono_excitation
subroutine det_extract(key,nu,Nint)
BEGIN_DOC
! extract a determinant from the list of determinants
END_DOC
implicit none
integer :: ispin,i,nu,Nint
integer(bit_kind) :: key(Nint,2)
do ispin=1,2
do i=1,Nint
key(i,ispin)=psi_det(i,ispin,nu)
end do
end do
end subroutine det_extract
subroutine det_copy(key1,key2,Nint)
use bitmasks ! you need to include the bitmasks_module.f90 features
BEGIN_DOC
! copy a determinant from key1 to key2
END_DOC
implicit none
integer :: ispin,i,Nint
integer(bit_kind) :: key1(Nint,2),key2(Nint,2)
do ispin=1,2
do i=1,Nint
key2(i,ispin)=key1(i,ispin)
end do
end do
end subroutine det_copy
subroutine do_spinfree_mono_excitation(key_in,key_out1,key_out2 &
,nu1,nu2,ihole,ipart,phase1,phase2,ierr,jerr)
BEGIN_DOC
! we create the spin-free mono-excitation E_pq=(a^+_p a_q + a^+_P a_Q)
! we may create two determinants as result
!
END_DOC
implicit none
integer(bit_kind) :: key_in(N_int,2),key_out1(N_int,2)
integer(bit_kind) :: key_out2(N_int,2)
integer :: ihole,ipart,ierr,jerr,nu1,nu2
integer :: ispin
real*8 :: phase1,phase2
! write(6,*) ' applying E_',ipart,ihole,' on determinant '
! call print_det(key_in,N_int)
! spin alpha
ispin=1
call do_signed_mono_excitation(key_in,key_out1,nu1,ihole &
,ipart,ispin,phase1,ierr)
! if (ierr.eq.1) then
! write(6,*) ' 1 result is ',nu1,phase1
! call print_det(key_out1,N_int)
! end if
! spin beta
ispin=2
call do_signed_mono_excitation(key_in,key_out2,nu2,ihole &
,ipart,ispin,phase2,jerr)
! if (jerr.eq.1) then
! write(6,*) ' 2 result is ',nu2,phase2
! call print_det(key_out2,N_int)
! end if
end subroutine do_spinfree_mono_excitation

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subroutine driver_optorb
implicit none
end

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program print_2rdm
implicit none
BEGIN_DOC
! get the active part of the bielectronic energy on a given wave function.
!
! useful to test the active part of the spin trace 2 rdms
END_DOC
!no_vvvv_integrals = .True.
read_wf = .True.
!touch read_wf no_vvvv_integrals
!call routine
!call routine_bis
call print_grad
end
subroutine print_grad
implicit none
integer :: i
do i = 1, nMonoEx
if(dabs(gradvec2(i)).gt.1.d-5)then
print*,''
print*,i,gradvec2(i),excit(:,i)
endif
enddo
end
subroutine routine
integer :: i,j,k,l
integer :: ii,jj,kk,ll
double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
thr = 1.d-10
accu = 0.d0
do ll = 1, n_act_orb
l = list_act(ll)
do kk = 1, n_act_orb
k = list_act(kk)
do jj = 1, n_act_orb
j = list_act(jj)
do ii = 1, n_act_orb
i = list_act(ii)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
accu(1) += state_av_act_2_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu(1)
end

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BEGIN_PROVIDER [real*8, gradvec_old, (nMonoEx)]
BEGIN_DOC
! calculate the orbital gradient <Psi| H E_pq |Psi> by hand, i.e. for
! each determinant I we determine the string E_pq |I> (alpha and beta
! separately) and generate <Psi|H E_pq |I>
! sum_I c_I <Psi|H E_pq |I> is then the pq component of the orbital
! gradient
! E_pq = a^+_pa_q + a^+_Pa_Q
END_DOC
implicit none
integer :: ii,tt,aa,indx,ihole,ipart,istate
real*8 :: res
do indx=1,nMonoEx
ihole=excit(1,indx)
ipart=excit(2,indx)
call calc_grad_elem(ihole,ipart,res)
gradvec_old(indx)=res
end do
real*8 :: norm_grad
norm_grad=0.d0
do indx=1,nMonoEx
norm_grad+=gradvec_old(indx)*gradvec_old(indx)
end do
norm_grad=sqrt(norm_grad)
if (bavard) then
write(6,*)
write(6,*) ' Norm of the orbital gradient (via <0|EH|0>) : ', norm_grad
write(6,*)
endif
END_PROVIDER
subroutine calc_grad_elem(ihole,ipart,res)
BEGIN_DOC
! eq 18 of Siegbahn et al, Physica Scripta 1980
! we calculate 2 <Psi| H E_pq | Psi>, q=hole, p=particle
END_DOC
implicit none
integer :: ihole,ipart,mu,iii,ispin,ierr,nu,istate
real*8 :: res
integer(bit_kind), allocatable :: det_mu(:,:),det_mu_ex(:,:)
real*8 :: i_H_psi_array(N_states),phase
allocate(det_mu(N_int,2))
allocate(det_mu_ex(N_int,2))
res=0.D0
do mu=1,n_det
! get the string of the determinant
call det_extract(det_mu,mu,N_int)
do ispin=1,2
! do the monoexcitation on it
call det_copy(det_mu,det_mu_ex,N_int)
call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
,ihole,ipart,ispin,phase,ierr)
if (ierr.eq.1) then
call i_H_psi(det_mu_ex,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase
end do
end if
end do
end do
! state-averaged gradient
res*=2.D0/dble(N_states)
end subroutine calc_grad_elem

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use bitmasks
BEGIN_PROVIDER [ integer, nMonoEx ]
BEGIN_DOC
! Number of single excitations
END_DOC
implicit none
nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
END_PROVIDER
BEGIN_PROVIDER [integer, n_c_a_prov]
&BEGIN_PROVIDER [integer, n_c_v_prov]
&BEGIN_PROVIDER [integer, n_a_v_prov]
implicit none
n_c_a_prov = n_core_inact_orb * n_act_orb
n_c_v_prov = n_core_inact_orb * n_virt_orb
n_a_v_prov = n_act_orb * n_virt_orb
END_PROVIDER
BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
&BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
&BEGIN_PROVIDER [integer, list_idx_c_a, (3,n_c_a_prov) ]
&BEGIN_PROVIDER [integer, list_idx_c_v, (3,n_c_v_prov) ]
&BEGIN_PROVIDER [integer, list_idx_a_v, (3,n_a_v_prov) ]
&BEGIN_PROVIDER [integer, mat_idx_c_a, (n_core_inact_orb,n_act_orb)
&BEGIN_PROVIDER [integer, mat_idx_c_v, (n_core_inact_orb,n_virt_orb)
&BEGIN_PROVIDER [integer, mat_idx_a_v, (n_act_orb,n_virt_orb)
BEGIN_DOC
! a list of the orbitals involved in the excitation
END_DOC
implicit none
integer :: i,t,a,ii,tt,aa,indx,indx_tmp
indx=0
indx_tmp = 0
do ii=1,n_core_inact_orb
i=list_core_inact(ii)
do tt=1,n_act_orb
t=list_act(tt)
indx+=1
excit(1,indx)=i
excit(2,indx)=t
excit_class(indx)='c-a'
indx_tmp += 1
list_idx_c_a(1,indx_tmp) = indx
list_idx_c_a(2,indx_tmp) = ii
list_idx_c_a(3,indx_tmp) = tt
mat_idx_c_a(ii,tt) = indx
end do
end do
indx_tmp = 0
do ii=1,n_core_inact_orb
i=list_core_inact(ii)
do aa=1,n_virt_orb
a=list_virt(aa)
indx+=1
excit(1,indx)=i
excit(2,indx)=a
excit_class(indx)='c-v'
indx_tmp += 1
list_idx_c_v(1,indx_tmp) = indx
list_idx_c_v(2,indx_tmp) = ii
list_idx_c_v(3,indx_tmp) = aa
mat_idx_c_v(ii,aa) = indx
end do
end do
indx_tmp = 0
do tt=1,n_act_orb
t=list_act(tt)
do aa=1,n_virt_orb
a=list_virt(aa)
indx+=1
excit(1,indx)=t
excit(2,indx)=a
excit_class(indx)='a-v'
indx_tmp += 1
list_idx_a_v(1,indx_tmp) = indx
list_idx_a_v(2,indx_tmp) = tt
list_idx_a_v(3,indx_tmp) = aa
mat_idx_a_v(tt,aa) = indx
end do
end do
if (bavard) then
write(6,*) ' Filled the table of the Monoexcitations '
do indx=1,nMonoEx
write(6,*) ' ex ',indx,' : ',excit(1,indx),' -> ' &
,excit(2,indx),' ',excit_class(indx)
end do
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
&BEGIN_PROVIDER [real*8, norm_grad_vec2]
&BEGIN_PROVIDER [real*8, norm_grad_vec2_tab, (3)]
BEGIN_DOC
! calculate the orbital gradient <Psi| H E_pq |Psi> from density
! matrices and integrals; Siegbahn et al, Phys Scr 1980
! eqs 14 a,b,c
END_DOC
implicit none
integer :: i,t,a,indx
real*8 :: gradvec_it,gradvec_ia,gradvec_ta
indx=0
norm_grad_vec2_tab = 0.d0
do i=1,n_core_inact_orb
do t=1,n_act_orb
indx+=1
gradvec2(indx)=gradvec_it(i,t)
norm_grad_vec2_tab(1) += gradvec2(indx)*gradvec2(indx)
end do
end do
do i=1,n_core_inact_orb
do a=1,n_virt_orb
indx+=1
gradvec2(indx)=gradvec_ia(i,a)
norm_grad_vec2_tab(2) += gradvec2(indx)*gradvec2(indx)
end do
end do
do t=1,n_act_orb
do a=1,n_virt_orb
indx+=1
gradvec2(indx)=gradvec_ta(t,a)
norm_grad_vec2_tab(3) += gradvec2(indx)*gradvec2(indx)
end do
end do
norm_grad_vec2=0.d0
do indx=1,nMonoEx
norm_grad_vec2+=gradvec2(indx)*gradvec2(indx)
end do
do i = 1, 3
norm_grad_vec2_tab(i) = dsqrt(norm_grad_vec2_tab(i))
enddo
norm_grad_vec2=sqrt(norm_grad_vec2)
if(bavard)then
write(6,*)
write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad_vec2
write(6,*)
endif
END_PROVIDER
real*8 function gradvec_it(i,t)
BEGIN_DOC
! the orbital gradient core/inactive -> active
! we assume natural orbitals
END_DOC
implicit none
integer :: i,t
integer :: ii,tt,v,vv,x,y
integer :: x3,y3
ii=list_core_inact(i)
tt=list_act(t)
gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii))
gradvec_it-=occnum(tt)*Fipq(ii,tt)
do v=1,n_act_orb ! active
vv=list_act(v)
do x=1,n_act_orb ! active
x3=x+n_core_inact_orb ! list_act(x)
do y=1,n_act_orb ! active
y3=y+n_core_inact_orb ! list_act(y)
! 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)
end do
end do
end do
gradvec_it*=2.D0
end function gradvec_it
real*8 function gradvec_ia(i,a)
BEGIN_DOC
! the orbital gradient core/inactive -> virtual
END_DOC
implicit none
integer :: i,a,ii,aa
ii=list_core_inact(i)
aa=list_virt(a)
gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii))
gradvec_ia*=2.D0
end function gradvec_ia
real*8 function gradvec_ta(t,a)
BEGIN_DOC
! the orbital gradient active -> virtual
! we assume natural orbitals
END_DOC
implicit none
integer :: t,a,tt,aa,v,vv,x,y
tt=list_act(t)
aa=list_virt(a)
gradvec_ta=0.D0
gradvec_ta+=occnum(tt)*Fipq(aa,tt)
do v=1,n_act_orb
do x=1,n_act_orb
do y=1,n_act_orb
gradvec_ta+=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,aa)
end do
end do
end do
gradvec_ta*=2.D0
end function gradvec_ta

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use bitmasks
real*8 function hessmat_itju(i,t,j,u)
BEGIN_DOC
! the orbital hessian for core/inactive -> active, core/inactive -> active
! i, t, j, u are list indices, the corresponding orbitals are ii,tt,jj,uu
!
! we assume natural orbitals
END_DOC
implicit none
integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
real*8 :: term,t2
ii=list_core_inact(i)
tt=list_act(t)
if (i.eq.j) then
if (t.eq.u) then
! diagonal element
term=occnum(tt)*Fipq(ii,ii)+2.D0*(Fipq(tt,tt)+Fapq(tt,tt)) &
-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*occnum(tt)*(3.D0*bielec_pxxq_no(tt,i,i,tt) &
-bielec_pqxx_no(tt,tt,i,i))
term-=occnum(tt)*Fipq(tt,tt)
do v=1,n_act_orb
vv=list_act(v)
do x=1,n_act_orb
xx=list_act(x)
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
bielec_pxxq_no(vv,i,i,xx))
do y=1,n_act_orb
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
end do
end do
end do
else
! it/iu, t != u
uu=list_act(u)
term=2.D0*(Fipq(tt,uu)+Fapq(tt,uu))
term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
-bielec_PQxx_no(tt,uu,i,j))
term-=occnum(tt)*Fipq(uu,tt)
term-=(occnum(tt)+occnum(uu)) &
*(3.D0*bielec_PxxQ_no(tt,i,i,uu)-bielec_PQxx_no(uu,tt,i,i))
do v=1,n_act_orb
vv=list_act(v)
! term-=D0tu(u,v)*Fipq(tt,vv) ! published, but inverting t and u seems more correct
do x=1,n_act_orb
xx=list_act(x)
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
*bielec_pxxq_no(vv,i,i,xx))
do y=1,n_act_orb
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(u,v,y,xx)
end do
end do
end do
end if
else
! it/ju
jj=list_core_inact(j)
uu=list_act(u)
if (t.eq.u) then
term=occnum(tt)*Fipq(ii,jj)
term-=2.D0*(Fipq(ii,jj)+Fapq(ii,jj))
else
term=0.D0
end if
term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
-bielec_PQxx_no(tt,uu,i,j))
term-=(occnum(tt)+occnum(uu))* &
(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
-bielec_PQxx_no(uu,tt,i,j))
do v=1,n_act_orb
vv=list_act(v)
do x=1,n_act_orb
xx=list_act(x)
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,j) &
+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
*bielec_pxxq_no(vv,i,j,xx))
end do
end do
end if
term*=2.D0
hessmat_itju=term
end function hessmat_itju
real*8 function hessmat_itja(i,t,j,a)
BEGIN_DOC
! the orbital hessian for core/inactive -> active, core/inactive -> virtual
END_DOC
implicit none
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
real*8 :: term
! it/ja
ii=list_core_inact(i)
tt=list_act(t)
jj=list_core_inact(j)
aa=list_virt(a)
term=2.D0*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
term-=occnum(tt)*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
if (i.eq.j) then
term+=2.D0*(Fipq(aa,tt)+Fapq(aa,tt))
term-=0.5D0*occnum(tt)*Fipq(aa,tt)
do v=1,n_act_orb
do x=1,n_act_orb
do y=1,n_act_orb
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,aa)
end do
end do
end do
end if
term*=2.D0
hessmat_itja=term
end function hessmat_itja
real*8 function hessmat_itua(i,t,u,a)
BEGIN_DOC
! the orbital hessian for core/inactive -> active, active -> virtual
END_DOC
implicit none
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
real*8 :: term
ii=list_core_inact(i)
tt=list_act(t)
t3=t+n_core_inact_orb
uu=list_act(u)
u3=u+n_core_inact_orb
aa=list_virt(a)
if (t.eq.u) then
term=-occnum(tt)*Fipq(aa,ii)
else
term=0.D0
end if
term-=occnum(uu)*(bielec_pqxx_no(aa,ii,t3,u3)-4.D0*bielec_pqxx_no(aa,uu,t3,i)&
+bielec_pxxq_no(aa,t3,u3,ii))
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
integer :: x3
xx=list_act(x)
x3=x+n_core_inact_orb
term-=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,ii,v3,x3) &
+(P0tuvx_no(t,v,u,x)+P0tuvx_no(t,v,x,u)) &
*bielec_pqxx_no(aa,xx,v3,i))
end do
end do
if (t.eq.u) then
term+=Fipq(aa,ii)+Fapq(aa,ii)
end if
term*=2.D0
hessmat_itua=term
end function hessmat_itua
real*8 function hessmat_iajb(i,a,j,b)
BEGIN_DOC
! the orbital hessian for core/inactive -> virtual, core/inactive -> virtual
END_DOC
implicit none
integer :: i,a,j,b,ii,aa,jj,bb
real*8 :: term
ii=list_core_inact(i)
aa=list_virt(a)
if (i.eq.j) then
if (a.eq.b) then
! ia/ia
term=2.D0*(Fipq(aa,aa)+Fapq(aa,aa)-Fipq(ii,ii)-Fapq(ii,ii))
term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,aa)-bielec_pqxx_no(aa,aa,i,i))
else
bb=list_virt(b)
! ia/ib
term=2.D0*(Fipq(aa,bb)+Fapq(aa,bb))
term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,bb)-bielec_pqxx_no(aa,bb,i,i))
end if
else
! ia/jb
jj=list_core_inact(j)
bb=list_virt(b)
term=2.D0*(4.D0*bielec_pxxq_no(aa,i,j,bb)-bielec_pqxx_no(aa,bb,i,j) &
-bielec_pxxq_no(aa,j,i,bb))
if (a.eq.b) then
term-=2.D0*(Fipq(ii,jj)+Fapq(ii,jj))
end if
end if
term*=2.D0
hessmat_iajb=term
end function hessmat_iajb
real*8 function hessmat_iatb(i,a,t,b)
BEGIN_DOC
! the orbital hessian for core/inactive -> virtual, active -> virtual
END_DOC
implicit none
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
real*8 :: term
ii=list_core_inact(i)
aa=list_virt(a)
tt=list_act(t)
bb=list_virt(b)
t3=t+n_core_inact_orb
term=occnum(tt)*(4.D0*bielec_pxxq_no(aa,i,t3,bb)-bielec_pxxq_no(aa,t3,i,bb)&
-bielec_pqxx_no(aa,bb,i,t3))
if (a.eq.b) then
term-=Fipq(tt,ii)+Fapq(tt,ii)
term-=0.5D0*occnum(tt)*Fipq(tt,ii)
do v=1,n_act_orb
do x=1,n_act_orb
do y=1,n_act_orb
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,ii)
end do
end do
end do
end if
term*=2.D0
hessmat_iatb=term
end function hessmat_iatb
real*8 function hessmat_taub(t,a,u,b)
BEGIN_DOC
! the orbital hessian for act->virt,act->virt
END_DOC
implicit none
integer :: t,a,u,b,tt,aa,uu,bb,v,vv,x,xx,y
integer :: v3,x3
real*8 :: term,t1,t2,t3
tt=list_act(t)
aa=list_virt(a)
if (t == u) then
if (a == b) then
! ta/ta
t1=occnum(tt)*Fipq(aa,aa)
t2=0.D0
t3=0.D0
t1-=occnum(tt)*Fipq(tt,tt)
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3) &
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
bielec_pxxq_no(aa,x3,v3,aa))
do y=1,n_act_orb
t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
end do
end do
end do
term=t1+t2+t3
else
bb=list_virt(b)
! ta/tb b/=a
term=occnum(tt)*Fipq(aa,bb)
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
*bielec_pxxq_no(aa,x3,v3,bb))
end do
end do
end if
else
! ta/ub t/=u
uu=list_act(u)
bb=list_virt(b)
term=0.D0
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
+(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
*bielec_pxxq_no(aa,x3,v3,bb))
end do
end do
if (a.eq.b) then
term-=0.5D0*(occnum(tt)*Fipq(uu,tt)+occnum(uu)*Fipq(tt,uu))
do v=1,n_act_orb
do y=1,n_act_orb
do x=1,n_act_orb
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,uu)
term-=P0tuvx_no(u,v,x,y)*bielecCI_no(x,y,v,tt)
end do
end do
end do
end if
end if
term*=2.D0
hessmat_taub=term
end function hessmat_taub
BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
BEGIN_DOC
! the diagonal of the Hessian, needed for the Davidson procedure
END_DOC
implicit none
integer :: i,t,a,indx,indx_shift
real*8 :: hessmat_itju,hessmat_iajb,hessmat_taub
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessdiag,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
!$OMP PRIVATE(i,indx,t,a,indx_shift)
!$OMP DO
do i=1,n_core_inact_orb
do t=1,n_act_orb
indx = t + (i-1)*n_act_orb
hessdiag(indx)=hessmat_itju(i,t,i,t)
end do
end do
!$OMP END DO NOWAIT
indx_shift = n_core_inact_orb*n_act_orb
!$OMP DO
do a=1,n_virt_orb
do i=1,n_core_inact_orb
indx = a + (i-1)*n_virt_orb + indx_shift
hessdiag(indx)=hessmat_iajb(i,a,i,a)
end do
end do
!$OMP END DO NOWAIT
indx_shift += n_core_inact_orb*n_virt_orb
!$OMP DO
do a=1,n_virt_orb
do t=1,n_act_orb
indx = a + (t-1)*n_virt_orb + indx_shift
hessdiag(indx)=hessmat_taub(t,a,t,a)
end do
end do
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
implicit none
integer :: i,j,t,u,a,b
integer :: indx,indx_tmp, jndx, jndx_tmp
integer :: ustart,bstart
real*8 :: hessmat_itju
real*8 :: hessmat_itja
real*8 :: hessmat_itua
real*8 :: hessmat_iajb
real*8 :: hessmat_iatb
real*8 :: hessmat_taub
! c-a c-v a-v
! c-a | X X X
! c-v | X X
! a-v | X
provide mo_two_e_integrals_in_map
hessmat = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_c_a_prov,list_idx_c_a,n_core_inact_orb,n_act_orb,mat_idx_c_a) &
!$OMP PRIVATE(indx_tmp,indx,i,t,j,u,ustart,jndx)
!$OMP DO
!!!! < Core-active| H |Core-active >
! Core-active excitations
do indx_tmp = 1, n_c_a_prov
indx = list_idx_c_a(1,indx_tmp)
i = list_idx_c_a(2,indx_tmp)
t = list_idx_c_a(3,indx_tmp)
! Core-active excitations
do j = 1, n_core_inact_orb
if (i.eq.j) then
ustart=t
else
ustart=1
end if
do u=ustart,n_act_orb
jndx = mat_idx_c_a(j,u)
hessmat(jndx,indx) = hessmat_itju(i,t,j,u)
hessmat(indx,jndx) = hessmat(jndx,indx)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_c_a_prov,n_c_v_prov,list_idx_c_a,list_idx_c_v) &
!$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,j,a,jndx)
!$OMP DO
!!!! < Core-active| H |Core-VIRTUAL >
! Core-active excitations
do indx_tmp = 1, n_c_a_prov
indx = list_idx_c_a(1,indx_tmp)
i = list_idx_c_a(2,indx_tmp)
t = list_idx_c_a(3,indx_tmp)
! Core-VIRTUAL excitations
do jndx_tmp = 1, n_c_v_prov
jndx = list_idx_c_v(1,jndx_tmp)
j = list_idx_c_v(2,jndx_tmp)
a = list_idx_c_v(3,jndx_tmp)
hessmat(jndx,indx) = hessmat_itja(i,t,j,a)
hessmat(indx,jndx) = hessmat(jndx,indx)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_c_a_prov,n_a_v_prov,list_idx_c_a,list_idx_a_v) &
!$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,u,a,jndx)
!$OMP DO
!!!! < Core-active| H |ACTIVE-VIRTUAL >
! Core-active excitations
do indx_tmp = 1, n_c_a_prov
indx = list_idx_c_a(1,indx_tmp)
i = list_idx_c_a(2,indx_tmp)
t = list_idx_c_a(3,indx_tmp)
! ACTIVE-VIRTUAL excitations
do jndx_tmp = 1, n_a_v_prov
jndx = list_idx_a_v(1,jndx_tmp)
u = list_idx_a_v(2,jndx_tmp)
a = list_idx_a_v(3,jndx_tmp)
hessmat(jndx,indx) = hessmat_itua(i,t,u,a)
hessmat(indx,jndx) = hessmat(jndx,indx)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
if(hess_cv_cv)then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_c_v_prov,list_idx_c_v,n_core_inact_orb,n_virt_orb,mat_idx_c_v) &
!$OMP PRIVATE(indx_tmp,indx,i,a,j,b,bstart,jndx)
!$OMP DO
!!!!! < Core-VIRTUAL | H |Core-VIRTUAL >
! Core-VIRTUAL excitations
do indx_tmp = 1, n_c_v_prov
indx = list_idx_c_v(1,indx_tmp)
i = list_idx_c_v(2,indx_tmp)
a = list_idx_c_v(3,indx_tmp)
! Core-VIRTUAL excitations
do j = 1, n_core_inact_orb
if (i.eq.j) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
jndx = mat_idx_c_v(j,b)
hessmat(jndx,indx) = hessmat_iajb(i,a,j,b)
hessmat(indx,jndx) = hessmat(jndx,indx)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
endif
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_c_v_prov,n_a_v_prov,list_idx_c_v,list_idx_a_v) &
!$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,a,t,b,jndx)
!$OMP DO
!!!! < Core-VIRTUAL | H |Active-VIRTUAL >
! Core-VIRTUAL excitations
do indx_tmp = 1, n_c_v_prov
indx = list_idx_c_v(1,indx_tmp)
i = list_idx_c_v(2,indx_tmp)
a = list_idx_c_v(3,indx_tmp)
! Active-VIRTUAL excitations
do jndx_tmp = 1, n_a_v_prov
jndx = list_idx_a_v(1,jndx_tmp)
t = list_idx_a_v(2,jndx_tmp)
b = list_idx_a_v(3,jndx_tmp)
hessmat(jndx,indx) = hessmat_iatb(i,a,t,b)
hessmat(indx,jndx) = hessmat(jndx,indx)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_a_v_prov,list_idx_a_v,n_act_orb,n_virt_orb,mat_idx_a_v) &
!$OMP PRIVATE(indx_tmp,indx,t,a,u,b,bstart,jndx)
!$OMP DO
!!!! < Active-VIRTUAL | H |Active-VIRTUAL >
! Active-VIRTUAL excitations
do indx_tmp = 1, n_a_v_prov
indx = list_idx_a_v(1,indx_tmp)
t = list_idx_a_v(2,indx_tmp)
a = list_idx_a_v(3,indx_tmp)
! Active-VIRTUAL excitations
do u=t,n_act_orb
if (t.eq.u) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
jndx = mat_idx_a_v(u,b)
hessmat(jndx,indx) = hessmat_taub(t,a,u,b)
hessmat(indx,jndx) = hessmat(jndx,indx)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
END_PROVIDER

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use bitmasks
BEGIN_PROVIDER [real*8, hessmat_old, (nMonoEx,nMonoEx)]
BEGIN_DOC
! calculate the orbital hessian 2 <Psi| E_pq H E_rs |Psi>
! + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi> by hand,
! determinant per determinant, as for the gradient
!
! we assume that we have natural active orbitals
END_DOC
implicit none
integer :: indx,ihole,ipart
integer :: jndx,jhole,jpart
character*3 :: iexc,jexc
real*8 :: res
if (bavard) then
write(6,*) ' providing Hessian matrix hessmat_old '
write(6,*) ' nMonoEx = ',nMonoEx
endif
do indx=1,nMonoEx
do jndx=1,nMonoEx
hessmat_old(indx,jndx)=0.D0
end do
end do
do indx=1,nMonoEx
ihole=excit(1,indx)
ipart=excit(2,indx)
iexc=excit_class(indx)
do jndx=indx,nMonoEx
jhole=excit(1,jndx)
jpart=excit(2,jndx)
jexc=excit_class(jndx)
call calc_hess_elem(ihole,ipart,jhole,jpart,res)
hessmat_old(indx,jndx)=res
hessmat_old(jndx,indx)=res
end do
end do
END_PROVIDER
subroutine calc_hess_elem(ihole,ipart,jhole,jpart,res)
BEGIN_DOC
! eq 19 of Siegbahn et al, Physica Scripta 1980
! we calculate 2 <Psi| E_pq H E_rs |Psi>
! + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi>
! average over all states is performed.
! no transition between states.
END_DOC
implicit none
integer :: ihole,ipart,ispin,mu,istate
integer :: jhole,jpart,jspin
integer :: mu_pq, mu_pqrs, mu_rs, mu_rspq, nu_rs,nu
real*8 :: res
integer(bit_kind), allocatable :: det_mu(:,:)
integer(bit_kind), allocatable :: det_nu(:,:)
integer(bit_kind), allocatable :: det_mu_pq(:,:)
integer(bit_kind), allocatable :: det_mu_rs(:,:)
integer(bit_kind), allocatable :: det_nu_rs(:,:)
integer(bit_kind), allocatable :: det_mu_pqrs(:,:)
integer(bit_kind), allocatable :: det_mu_rspq(:,:)
real*8 :: i_H_psi_array(N_states),phase,phase2,phase3
real*8 :: i_H_j_element
allocate(det_mu(N_int,2))
allocate(det_nu(N_int,2))
allocate(det_mu_pq(N_int,2))
allocate(det_mu_rs(N_int,2))
allocate(det_nu_rs(N_int,2))
allocate(det_mu_pqrs(N_int,2))
allocate(det_mu_rspq(N_int,2))
integer :: mu_pq_possible
integer :: mu_rs_possible
integer :: nu_rs_possible
integer :: mu_pqrs_possible
integer :: mu_rspq_possible
res=0.D0
! the terms <0|E E H |0>
do mu=1,n_det
! get the string of the determinant
call det_extract(det_mu,mu,N_int)
do ispin=1,2
! do the monoexcitation pq on it
call det_copy(det_mu,det_mu_pq,N_int)
call do_signed_mono_excitation(det_mu,det_mu_pq,mu_pq &
,ihole,ipart,ispin,phase,mu_pq_possible)
if (mu_pq_possible.eq.1) then
! possible, but not necessarily in the list
! do the second excitation
do jspin=1,2
call det_copy(det_mu_pq,det_mu_pqrs,N_int)
call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
,jhole,jpart,jspin,phase2,mu_pqrs_possible)
! excitation possible
if (mu_pqrs_possible.eq.1) then
call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
end do
end if
! try the de-excitation with opposite sign
call det_copy(det_mu_pq,det_mu_pqrs,N_int)
call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
,jpart,jhole,jspin,phase2,mu_pqrs_possible)
phase2=-phase2
! excitation possible
if (mu_pqrs_possible.eq.1) then
call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
end do
end if
end do
end if
! exchange the notion of pq and rs
! do the monoexcitation rs on the initial determinant
call det_copy(det_mu,det_mu_rs,N_int)
call do_signed_mono_excitation(det_mu,det_mu_rs,mu_rs &
,jhole,jpart,ispin,phase2,mu_rs_possible)
if (mu_rs_possible.eq.1) then
! do the second excitation
do jspin=1,2
call det_copy(det_mu_rs,det_mu_rspq,N_int)
call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
,ihole,ipart,jspin,phase3,mu_rspq_possible)
! excitation possible (of course, the result is outside the CAS)
if (mu_rspq_possible.eq.1) then
call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
end do
end if
! we may try the de-excitation, with opposite sign
call det_copy(det_mu_rs,det_mu_rspq,N_int)
call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
,ipart,ihole,jspin,phase3,mu_rspq_possible)
phase3=-phase3
! excitation possible (of course, the result is outside the CAS)
if (mu_rspq_possible.eq.1) then
call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
end do
end if
end do
end if
!
! the operator E H E, we have to do a double loop over the determinants
! we still have the determinant mu_pq and the phase in memory
if (mu_pq_possible.eq.1) then
do nu=1,N_det
call det_extract(det_nu,nu,N_int)
do jspin=1,2
call det_copy(det_nu,det_nu_rs,N_int)
call do_signed_mono_excitation(det_nu,det_nu_rs,nu_rs &
,jhole,jpart,jspin,phase2,nu_rs_possible)
! excitation possible ?
if (nu_rs_possible.eq.1) then
call i_H_j(det_mu_pq,det_nu_rs,N_int,i_H_j_element)
do istate=1,N_states
res+=2.D0*i_H_j_element*psi_coef(mu,istate) &
*psi_coef(nu,istate)*phase*phase2
end do
end if
end do
end do
end if
end do
end do
! state-averaged Hessian
res*=1.D0/dble(N_states)
end subroutine calc_hess_elem
BEGIN_PROVIDER [real*8, hessmat_peter, (nMonoEx,nMonoEx)]
BEGIN_DOC
! explicit hessian matrix from density matrices and integrals
! of course, this will be used for a direct Davidson procedure later
! we will not store the matrix in real life
! formulas are broken down as functions for the 6 classes of matrix elements
!
END_DOC
implicit none
integer :: i,j,t,u,a,b,indx,jndx,bstart,ustart,indx_shift
real*8 :: hessmat_itju
real*8 :: hessmat_itja
real*8 :: hessmat_itua
real*8 :: hessmat_iajb
real*8 :: hessmat_iatb
real*8 :: hessmat_taub
if (bavard) then
write(6,*) ' providing Hessian matrix hessmat_peter '
write(6,*) ' nMonoEx = ',nMonoEx
endif
provide mo_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat_peter,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
!$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift)
!$OMP DO
! (DOUBLY OCCUPIED ---> ACT )
do i=1,n_core_inact_orb
do t=1,n_act_orb
indx = t + (i-1)*n_act_orb
jndx=indx
! (DOUBLY OCCUPIED ---> ACT )
do j=i,n_core_inact_orb
if (i.eq.j) then
ustart=t
else
ustart=1
end if
do u=ustart,n_act_orb
hessmat_peter(jndx,indx)=hessmat_itju(i,t,j,u)
jndx+=1
end do
end do
! (DOUBLY OCCUPIED ---> VIRTUAL)
do j=1,n_core_inact_orb
do a=1,n_virt_orb
hessmat_peter(jndx,indx)=hessmat_itja(i,t,j,a)
jndx+=1
end do
end do
! (ACTIVE ---> VIRTUAL)
do u=1,n_act_orb
do a=1,n_virt_orb
hessmat_peter(jndx,indx)=hessmat_itua(i,t,u,a)
jndx+=1
end do
end do
end do
end do
!$OMP END DO NOWAIT
indx_shift = n_core_inact_orb*n_act_orb
!$OMP DO
! (DOUBLY OCCUPIED ---> VIRTUAL)
do a=1,n_virt_orb
do i=1,n_core_inact_orb
indx = a + (i-1)*n_virt_orb + indx_shift
jndx=indx
! (DOUBLY OCCUPIED ---> VIRTUAL)
do j=i,n_core_inact_orb
if (i.eq.j) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
hessmat_peter(jndx,indx)=hessmat_iajb(i,a,j,b)
jndx+=1
end do
end do
! (ACT ---> VIRTUAL)
do t=1,n_act_orb
do b=1,n_virt_orb
hessmat_peter(jndx,indx)=hessmat_iatb(i,a,t,b)
jndx+=1
end do
end do
end do
end do
!$OMP END DO NOWAIT
indx_shift += n_core_inact_orb*n_virt_orb
!$OMP DO
! (ACT ---> VIRTUAL)
do a=1,n_virt_orb
do t=1,n_act_orb
indx = a + (t-1)*n_virt_orb + indx_shift
jndx=indx
! (ACT ---> VIRTUAL)
do u=t,n_act_orb
if (t.eq.u) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
hessmat_peter(jndx,indx)=hessmat_taub(t,a,u,b)
jndx+=1
end do
end do
end do
end do
!$OMP END DO
!$OMP END PARALLEL
do jndx=1,nMonoEx
do indx=1,jndx-1
hessmat_peter(indx,jndx) = hessmat_peter(jndx,indx)
enddo
enddo
END_PROVIDER

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BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
BEGIN_DOC
! the inactive Fock matrix, in molecular orbitals
END_DOC
implicit none
integer :: p,q,k,kk,t,tt,u,uu
do q=1,mo_num
do p=1,mo_num
Fipq(p,q)=one_ints_no(p,q)
end do
end do
! the inactive Fock matrix
do k=1,n_core_inact_orb
kk=list_core_inact(k)
do q=1,mo_num
do p=1,mo_num
Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q)
end do
end do
end do
if (bavard) then
integer :: i
write(6,*)
write(6,*) ' the diagonal of the inactive effective Fock matrix '
write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
write(6,*)
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
BEGIN_DOC
! the active active Fock matrix, in molecular orbitals
! we create them in MOs, quite expensive
!
! for an implementation in AOs we need first the natural orbitals
! for forming an active density matrix in AOs
!
END_DOC
implicit none
integer :: p,q,k,kk,t,tt,u,uu
Fapq = 0.d0
! the active Fock matrix, D0tu is diagonal
do t=1,n_act_orb
tt=list_act(t)
do q=1,mo_num
do p=1,mo_num
Fapq(p,q)+=occnum(tt) &
*(bielec_pqxx_no(p,q,tt,tt)-0.5D0*bielec_pxxq_no(p,tt,tt,q))
end do
end do
end do
if (bavard) then
integer :: i
write(6,*)
write(6,*) ' the effective Fock matrix over MOs'
write(6,*)
write(6,*)
write(6,*) ' the diagonal of the inactive effective Fock matrix '
write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
write(6,*)
write(6,*)
write(6,*) ' the diagonal of the active Fock matrix '
write(6,'(5(i3,F12.5))') (i,Fapq(i,i),i=1,mo_num)
write(6,*)
end if
END_PROVIDER

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BEGIN_PROVIDER [real*8, occnum, (mo_num)]
implicit none
BEGIN_DOC
! MO occupation numbers
END_DOC
integer :: i
occnum=0.D0
do i=1,n_core_inact_orb
occnum(list_core_inact(i))=2.D0
end do
do i=1,n_act_orb
occnum(list_act(i))=occ_act(i)
end do
if (bavard) then
write(6,*) ' occupation numbers '
do i=1,mo_num
write(6,*) i,occnum(i)
end do
endif
END_PROVIDER
BEGIN_PROVIDER [ real*8, natorbsCI, (n_act_orb,n_act_orb) ]
&BEGIN_PROVIDER [ real*8, occ_act, (n_act_orb) ]
implicit none
BEGIN_DOC
! Natural orbitals of CI
END_DOC
integer :: i, j
double precision :: Vt(n_act_orb,n_act_orb)
! call lapack_diag(occ_act,natorbsCI,D0tu,n_act_orb,n_act_orb)
call svd(D0tu, size(D0tu,1), natorbsCI,size(natorbsCI,1), occ_act, Vt, size(Vt,1),n_act_orb,n_act_orb)
if (bavard) then
write(6,*) ' found occupation numbers as '
do i=1,n_act_orb
write(6,*) i,occ_act(i)
end do
integer :: nmx
real*8 :: xmx
do i=1,n_act_orb
! largest element of the eigenvector should be positive
xmx=0.D0
nmx=0
do j=1,n_act_orb
if (abs(natOrbsCI(j,i)).gt.xmx) then
nmx=j
xmx=abs(natOrbsCI(j,i))
end if
end do
xmx=sign(1.D0,natOrbsCI(nmx,i))
do j=1,n_act_orb
natOrbsCI(j,i)*=xmx
end do
write(6,*) ' Eigenvector No ',i
write(6,'(5(I3,F12.5))') (j,natOrbsCI(j,i),j=1,n_act_orb)
end do
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none
BEGIN_DOC
! 4-index transformation of 2part matrices
END_DOC
integer :: i,j,k,l,p,q
real*8 :: d(n_act_orb)
! index per index
! first quarter
P0tuvx_no(:,:,:,:) = P0tuvx(:,:,:,:)
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(q,j,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(p,j,k,l)=d(p)
end do
end do
end do
end do
! 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
BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! Transformed one-e integrals
END_DOC
integer :: i,j, p, q
real*8 :: d(n_act_orb)
one_ints_no(:,:)=mo_one_e_integrals(:,:)
! 1st half-trf
do j=1,mo_num
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)+=one_ints_no(list_act(q),j)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
one_ints_no(list_act(p),j)=d(p)
end do
end do
! 2nd half-trf
do j=1,mo_num
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)+=one_ints_no(j,list_act(q))*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
one_ints_no(j,list_act(p))=d(p)
end do
end do
END_PROVIDER
BEGIN_PROVIDER [ double precision, NatOrbsCI_mos, (mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Rotation matrix from current MOs to the CI natural MOs
END_DOC
integer :: p,q
NatOrbsCI_mos(:,:) = 0.d0
do q = 1,mo_num
NatOrbsCI_mos(q,q) = 1.d0
enddo
do q = 1,n_act_orb
do p = 1,n_act_orb
NatOrbsCI_mos(list_act(p),list_act(q)) = natorbsCI(p,q)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
implicit none
BEGIN_DOC
! FCI natural orbitals
END_DOC
call dgemm('N','N', ao_num,mo_num,mo_num,1.d0, &
mo_coef, size(mo_coef,1), &
NatOrbsCI_mos, size(NatOrbsCI_mos,1), 0.d0, &
NatOrbsFCI, size(NatOrbsFCI,1))
END_PROVIDER

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BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
&BEGIN_PROVIDER [integer, n_guess_sx_mat ]
implicit none
BEGIN_DOC
! Single-excitation matrix
END_DOC
integer :: i,j
do i=1,nMonoEx+1
do j=1,nMonoEx+1
SXmatrix(i,j)=0.D0
end do
end do
do i=1,nMonoEx
SXmatrix(1,i+1)=gradvec2(i)
SXmatrix(1+i,1)=gradvec2(i)
end do
if(diag_hess_cas)then
do i = 1, nMonoEx
SXmatrix(i+1,i+1) = hessdiag(i)
enddo
else
do i=1,nMonoEx
do j=1,nMonoEx
SXmatrix(i+1,j+1)=hessmat(i,j)
SXmatrix(j+1,i+1)=hessmat(i,j)
end do
end do
endif
do i = 1, nMonoEx
SXmatrix(i+1,i+1) += level_shift_casscf
enddo
n_guess_sx_mat = 1
do i = 1, nMonoEx
if(SXmatrix(i+1,i+1).lt.0.d0 )then
n_guess_sx_mat += 1
endif
enddo
if (bavard) then
do i=2,nMonoEx
write(6,*) ' diagonal of the Hessian : ',i,hessmat(i,i)
end do
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, SXeigenvec, (nMonoEx+1,nMonoEx+1)]
&BEGIN_PROVIDER [real*8, SXeigenval, (nMonoEx+1)]
implicit none
BEGIN_DOC
! Eigenvectors/eigenvalues of the single-excitation matrix
END_DOC
if(nMonoEx+1.gt.n_det_max_full)then
if(bavard)then
print*,'Using the Davidson algorithm to diagonalize the SXmatrix'
endif
double precision, allocatable :: u_in(:,:),energies(:)
allocate(u_in(nMonoEx+1,n_states_diag),energies(n_guess_sx_mat))
call davidson_diag_sx_mat(n_guess_sx_mat, u_in, energies)
integer :: i,j
SXeigenvec = 0.d0
SXeigenval = 0.d0
do i = 1, n_guess_sx_mat
SXeigenval(i) = energies(i)
do j = 1, nMonoEx+1
SXeigenvec(j,i) = u_in(j,i)
enddo
enddo
else
if(bavard)then
print*,'Diagonalize the SXmatrix with Jacobi'
endif
call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
endif
if (bavard) then
write(6,*) ' SXdiag : lowest eigenvalues '
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
if(n_guess_sx_mat.gt.0)then
write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
endif
write(6,*)
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
endif
END_PROVIDER
BEGIN_PROVIDER [real*8, energy_improvement]
implicit none
if(state_following_casscf)then
energy_improvement = SXeigenval(best_vector_ovrlp_casscf)
else
energy_improvement = SXeigenval(1)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, best_vector_ovrlp_casscf ]
&BEGIN_PROVIDER [ double precision, best_overlap_casscf ]
implicit none
integer :: i
double precision :: c0
best_overlap_casscf = 0.D0
best_vector_ovrlp_casscf = -1000
do i=1,nMonoEx+1
if (SXeigenval(i).lt.0.D0) then
if (dabs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
best_overlap_casscf=dabs(SXeigenvec(1,i))
best_vector_ovrlp_casscf = i
end if
end if
end do
if(best_vector_ovrlp_casscf.lt.0)then
best_vector_ovrlp_casscf = minloc(SXeigenval,nMonoEx+1)
endif
c0=SXeigenvec(1,best_vector_ovrlp_casscf)
if (bavard) then
write(6,*) ' SXdiag : eigenvalue for best overlap with '
write(6,*) ' previous orbitals = ',SXeigenval(best_vector_ovrlp_casscf)
write(6,*) ' weight of the 1st element ',c0
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, SXvector, (nMonoEx+1)]
implicit none
BEGIN_DOC
! Best eigenvector of the single-excitation matrix
END_DOC
integer :: i
double precision :: c0
c0=SXeigenvec(1,best_vector_ovrlp_casscf)
do i=1,nMonoEx+1
SXvector(i)=SXeigenvec(i,best_vector_ovrlp_casscf)/c0
end do
END_PROVIDER
BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
implicit none
BEGIN_DOC
! Updated orbitals
END_DOC
integer :: i,j,ialph
if(state_following_casscf)then
print*,'Using the state following casscf '
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
NatOrbsFCI, size(NatOrbsFCI,1), &
Umat, size(Umat,1), 0.d0, &
NewOrbs, size(NewOrbs,1))
level_shift_casscf *= 0.5D0
level_shift_casscf = max(level_shift_casscf,0.002d0)
!touch level_shift_casscf
else
if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then
print*,'Taking the lowest root for the CASSCF'
print*,'!!! SWAPPING MOS !!!!!!'
level_shift_casscf *= 2.D0
level_shift_casscf = min(level_shift_casscf,0.5d0)
print*,'level_shift_casscf = ',level_shift_casscf
NewOrbs = switch_mo_coef
!mo_coef = switch_mo_coef
!soft_touch mo_coef
!call save_mos_no_occ
!stop
else
level_shift_casscf *= 0.5D0
level_shift_casscf = max(level_shift_casscf,0.002d0)
!touch level_shift_casscf
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
NatOrbsFCI, size(NatOrbsFCI,1), &
Umat, size(Umat,1), 0.d0, &
NewOrbs, size(NewOrbs,1))
endif
endif
END_PROVIDER
BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Orbital rotation matrix
END_DOC
integer :: i,j,indx,k,iter,t,a,ii,tt,aa
logical :: converged
real*8 :: Tpotmat (mo_num,mo_num), Tpotmat2 (mo_num,mo_num)
real*8 :: Tmat(mo_num,mo_num)
real*8 :: f
! the orbital rotation matrix T
Tmat(:,:)=0.D0
indx=1
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do t=1,n_act_orb
tt=list_act(t)
indx+=1
Tmat(ii,tt)= SXvector(indx)
Tmat(tt,ii)=-SXvector(indx)
end do
end do
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do a=1,n_virt_orb
aa=list_virt(a)
indx+=1
Tmat(ii,aa)= SXvector(indx)
Tmat(aa,ii)=-SXvector(indx)
end do
end do
do t=1,n_act_orb
tt=list_act(t)
do a=1,n_virt_orb
aa=list_virt(a)
indx+=1
Tmat(tt,aa)= SXvector(indx)
Tmat(aa,tt)=-SXvector(indx)
end do
end do
! Form the exponential
Tpotmat(:,:)=0.D0
Umat(:,:) =0.D0
do i=1,mo_num
Tpotmat(i,i)=1.D0
Umat(i,i) =1.d0
end do
iter=0
converged=.false.
do while (.not.converged)
iter+=1
f = 1.d0 / dble(iter)
Tpotmat2(:,:) = Tpotmat(:,:) * f
call dgemm('N','N', mo_num,mo_num,mo_num,1.d0, &
Tpotmat2, size(Tpotmat2,1), &
Tmat, size(Tmat,1), 0.d0, &
Tpotmat, size(Tpotmat,1))
Umat(:,:) = Umat(:,:) + Tpotmat(:,:)
converged = ( sum(abs(Tpotmat(:,:))) < 1.d-6).or.(iter>30)
end do
END_PROVIDER

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subroutine reorder_orbitals_for_casscf
implicit none
BEGIN_DOC
! routine that reorders the orbitals of the CASSCF in terms block of core, active and virtual
END_DOC
integer :: i,j,iorb
integer, allocatable :: iorder(:),array(:)
allocate(iorder(mo_num),array(mo_num))
do i = 1, n_core_orb
iorb = list_core(i)
array(iorb) = i
enddo
do i = 1, n_inact_orb
iorb = list_inact(i)
array(iorb) = mo_num + i
enddo
do i = 1, n_act_orb
iorb = list_act(i)
array(iorb) = 2 * mo_num + i
enddo
do i = 1, n_virt_orb
iorb = list_virt(i)
array(iorb) = 3 * mo_num + i
enddo
do i = 1, mo_num
iorder(i) = i
enddo
call isort(array,iorder,mo_num)
double precision, allocatable :: mo_coef_new(:,:)
allocate(mo_coef_new(ao_num,mo_num))
do i = 1, mo_num
mo_coef_new(:,i) = mo_coef(:,iorder(i))
enddo
mo_coef = mo_coef_new
touch mo_coef
list_core_reverse = 0
do i = 1, n_core_orb
list_core(i) = i
list_core_reverse(i) = i
mo_class(i) = "Core"
enddo
list_inact_reverse = 0
do i = 1, n_inact_orb
list_inact(i) = i + n_core_orb
list_inact_reverse(i+n_core_orb) = i
mo_class(i+n_core_orb) = "Inactive"
enddo
list_act_reverse = 0
do i = 1, n_act_orb
list_act(i) = n_core_inact_orb + i
list_act_reverse(n_core_inact_orb + i) = i
mo_class(n_core_inact_orb + i) = "Active"
enddo
list_virt_reverse = 0
do i = 1, n_virt_orb
list_virt(i) = n_core_inact_orb + n_act_orb + i
list_virt_reverse(n_core_inact_orb + n_act_orb + i) = i
mo_class(n_core_inact_orb + n_act_orb + i) = "Virtual"
enddo
touch list_core_reverse list_core list_inact list_inact_reverse list_act list_act_reverse list_virt list_virt_reverse
end

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subroutine save_energy(E,pt2)
implicit none
BEGIN_DOC
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E(N_states), pt2(N_states)
call ezfio_set_casscf_cipsi_energy(E(1:N_states))
call ezfio_set_casscf_cipsi_energy_pt2(E(1:N_states)+pt2(1:N_states))
end

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BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! density matrix of the super CI matrix, in the basis of NATURAL ORBITALS OF THE CASCI WF
!
! This is obtained from annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
!
! WARNING ::: in the equation B3.d there is a TYPO with a forgotten MINUS SIGN (see variable mat_tmp_dm_super_ci )
END_DOC
super_ci_dm = 0.d0
integer :: i,j,iorb,jorb
integer :: a,aorb,b,borb
integer :: t,torb,v,vorb,u,uorb,x,xorb
double precision :: c0,ci
c0 = SXeigenvec(1,1)
! equation B3.a of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
! loop over the core/inact
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(iorb,iorb) = 2.d0 ! first term of B3.a
! loop over the core/inact
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
! loop over the virtual
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(jorb,iorb) += -2.d0 * lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb) ! second term in B3.a
enddo
do t = 1, n_act_orb
torb = list_act(t)
! thrid term of the B3.a
super_ci_dm(jorb,iorb) += - lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(jorb,torb) * (2.d0 - occ_act(t))
enddo
enddo
enddo
! equation B3.b of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do t = 1, n_act_orb
torb = list_act(t)
super_ci_dm(iorb,torb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
super_ci_dm(torb,iorb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(iorb,torb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
super_ci_dm(torb,iorb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
enddo
enddo
enddo
! equation B3.c of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(aorb,iorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
super_ci_dm(iorb,aorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
enddo
enddo
! equation B3.d of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do t = 1, n_act_orb
torb = list_act(t)
super_ci_dm(torb,torb) = occ_act(t) ! first term of equation B3.d
do x = 1, n_act_orb
xorb = list_act(x)
super_ci_dm(torb,torb) += - occ_act(x) * occ_act(t)* mat_tmp_dm_super_ci(x,x) ! second term involving the ONE-rdm
enddo
do u = 1, n_act_orb
uorb = list_act(u)
! second term of equation B3.d
do x = 1, n_act_orb
xorb = list_act(x)
do v = 1, n_act_orb
vorb = list_act(v)
super_ci_dm(torb,uorb) += 2.d0 * P0tuvx_no(v,x,t,u) * mat_tmp_dm_super_ci(v,x) ! second term involving the TWO-rdm
enddo
enddo
! third term of equation B3.d
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(torb,uorb) += lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(iorb,uorb) * (2.d0 - occ_act(t) - occ_act(u))
enddo
enddo
enddo
! equation B3.e of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do t = 1, n_act_orb
torb = list_act(t)
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(aorb,torb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
super_ci_dm(torb,aorb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(aorb,torb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
super_ci_dm(torb,aorb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
enddo
enddo
enddo
! equation B3.f of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do a = 1, n_virt_orb
aorb = list_virt(a)
do b = 1, n_virt_orb
borb= list_virt(b)
! First term of equation B3.f
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(borb,aorb) += 2.d0 * lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,borb)
enddo
! Second term of equation B3.f
do t = 1, n_act_orb
torb = list_act(t)
super_ci_dm(borb,aorb) += lowest_super_ci_coef_mo(torb,aorb) * lowest_super_ci_coef_mo(torb,borb) * occ_act(t)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, superci_natorb, (ao_num,mo_num)
&BEGIN_PROVIDER [double precision, superci_nat_occ, (mo_num)
implicit none
call general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(super_ci_dm,mo_num,mo_num,mo_num,NatOrbsFCI,superci_nat_occ,superci_natorb)
END_PROVIDER
BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
implicit none
BEGIN_DOC
! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
!
! !!!!! WARNING !!!!!! there is a TYPO: a MINUS SIGN SHOULD APPEAR in that term
END_DOC
integer :: a,aorb,i,iorb
integer :: x,xorb,v,vorb
mat_tmp_dm_super_ci = 0.d0
do v = 1, n_act_orb
vorb = list_act(v)
do x = 1, n_act_orb
xorb = list_act(x)
do a = 1, n_virt_orb
aorb = list_virt(a)
mat_tmp_dm_super_ci(x,v) += lowest_super_ci_coef_mo(aorb,vorb) * lowest_super_ci_coef_mo(aorb,xorb)
enddo
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
! MARK THE MINUS SIGN HERE !!!!!!!!!!! BECAUSE OF TYPO IN THE ORIGINAL PAPER
mat_tmp_dm_super_ci(x,v) -= lowest_super_ci_coef_mo(iorb,vorb) * lowest_super_ci_coef_mo(iorb,xorb)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)]
implicit none
integer :: i,j,iorb,jorb
integer :: a, aorb,t, torb
double precision :: sqrt2
sqrt2 = 1.d0/dsqrt(2.d0)
do i = 1, nMonoEx
iorb = excit(1,i)
jorb = excit(2,i)
lowest_super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
lowest_super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1)
enddo
! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do t = 1, n_act_orb
torb = list_act(t)
lowest_super_ci_coef_mo(torb,iorb) *= (2.d0 - occ_act(t))**(-0.5d0)
lowest_super_ci_coef_mo(iorb,torb) *= (2.d0 - occ_act(t))**(-0.5d0)
enddo
enddo
! a_{ia} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do a = 1, n_virt_orb
aorb = list_virt(a)
lowest_super_ci_coef_mo(aorb,iorb) *= sqrt2
lowest_super_ci_coef_mo(iorb,aorb) *= sqrt2
enddo
enddo
! a_{ta} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do a = 1, n_virt_orb
aorb = list_virt(a)
do t = 1, n_act_orb
torb = list_act(t)
lowest_super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
lowest_super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
enddo
enddo
END_PROVIDER

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BEGIN_PROVIDER [double precision, SXvector_lowest, (nMonoEx)]
implicit none
integer :: i
do i=2,nMonoEx+1
SXvector_lowest(i-1)=SXeigenvec(i,1)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, thresh_overlap_switch]
implicit none
thresh_overlap_switch = 0.5d0
END_PROVIDER
BEGIN_PROVIDER [integer, max_overlap, (nMonoEx)]
&BEGIN_PROVIDER [integer, n_max_overlap]
&BEGIN_PROVIDER [integer, dim_n_max_overlap]
implicit none
double precision, allocatable :: vec_tmp(:)
integer, allocatable :: iorder(:)
allocate(vec_tmp(nMonoEx),iorder(nMonoEx))
integer :: i
do i = 1, nMonoEx
iorder(i) = i
vec_tmp(i) = -dabs(SXvector_lowest(i))
enddo
call dsort(vec_tmp,iorder,nMonoEx)
n_max_overlap = 0
do i = 1, nMonoEx
if(dabs(vec_tmp(i)).gt.thresh_overlap_switch)then
n_max_overlap += 1
max_overlap(n_max_overlap) = iorder(i)
endif
enddo
dim_n_max_overlap = max(1,n_max_overlap)
END_PROVIDER
BEGIN_PROVIDER [integer, orb_swap, (2,dim_n_max_overlap)]
&BEGIN_PROVIDER [integer, index_orb_swap, (dim_n_max_overlap)]
&BEGIN_PROVIDER [integer, n_orb_swap ]
implicit none
use bitmasks ! you need to include the bitmasks_module.f90 features
integer :: i,imono,iorb,jorb,j
n_orb_swap = 0
do i = 1, n_max_overlap
imono = max_overlap(i)
iorb = excit(1,imono)
jorb = excit(2,imono)
if (excit_class(imono) == "c-a" .and.hessmat(imono,imono).gt.0.d0)then ! core --> active rotation
n_orb_swap += 1
orb_swap(1,n_orb_swap) = iorb ! core
orb_swap(2,n_orb_swap) = jorb ! active
index_orb_swap(n_orb_swap) = imono
else if (excit_class(imono) == "a-v" .and.hessmat(imono,imono).gt.0.d0)then ! active --> virtual rotation
n_orb_swap += 1
orb_swap(1,n_orb_swap) = jorb ! virtual
orb_swap(2,n_orb_swap) = iorb ! active
index_orb_swap(n_orb_swap) = imono
endif
enddo
integer,allocatable :: orb_swap_tmp(:,:)
allocate(orb_swap_tmp(2,dim_n_max_overlap))
do i = 1, n_orb_swap
orb_swap_tmp(1,i) = orb_swap(1,i)
orb_swap_tmp(2,i) = orb_swap(2,i)
enddo
integer(bit_kind), allocatable :: det_i(:),det_j(:)
allocate(det_i(N_int),det_j(N_int))
logical, allocatable :: good_orb_rot(:)
allocate(good_orb_rot(n_orb_swap))
integer, allocatable :: index_orb_swap_tmp(:)
allocate(index_orb_swap_tmp(dim_n_max_overlap))
index_orb_swap_tmp = index_orb_swap
good_orb_rot = .True.
integer :: icount,k
do i = 1, n_orb_swap
if(.not.good_orb_rot(i))cycle
det_i = 0_bit_kind
call set_bit_to_integer(orb_swap(1,i),det_i,N_int)
call set_bit_to_integer(orb_swap(2,i),det_i,N_int)
do j = i+1, n_orb_swap
det_j = 0_bit_kind
call set_bit_to_integer(orb_swap(1,j),det_j,N_int)
call set_bit_to_integer(orb_swap(2,j),det_j,N_int)
icount = 0
do k = 1, N_int
icount += popcnt(ior(det_i(k),det_j(k)))
enddo
if (icount.ne.4)then
good_orb_rot(i) = .False.
good_orb_rot(j) = .False.
exit
endif
enddo
enddo
icount = n_orb_swap
n_orb_swap = 0
do i = 1, icount
if(good_orb_rot(i))then
n_orb_swap += 1
index_orb_swap(n_orb_swap) = index_orb_swap_tmp(i)
orb_swap(1,n_orb_swap) = orb_swap_tmp(1,i)
orb_swap(2,n_orb_swap) = orb_swap_tmp(2,i)
endif
enddo
if(n_orb_swap.gt.0)then
print*,'n_orb_swap = ',n_orb_swap
endif
do i = 1, n_orb_swap
print*,'imono = ',index_orb_swap(i)
print*,orb_swap(1,i),'-->',orb_swap(2,i)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, switch_mo_coef, (ao_num,mo_num)]
implicit none
integer :: i,j,iorb,jorb
switch_mo_coef = NatOrbsFCI
do i = 1, n_orb_swap
iorb = orb_swap(1,i)
jorb = orb_swap(2,i)
do j = 1, ao_num
switch_mo_coef(j,jorb) = NatOrbsFCI(j,iorb)
enddo
do j = 1, ao_num
switch_mo_coef(j,iorb) = NatOrbsFCI(j,jorb)
enddo
enddo
END_PROVIDER

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BEGIN_PROVIDER [real*8, etwo]
&BEGIN_PROVIDER [real*8, eone]
&BEGIN_PROVIDER [real*8, eone_bis]
&BEGIN_PROVIDER [real*8, etwo_bis]
&BEGIN_PROVIDER [real*8, etwo_ter]
&BEGIN_PROVIDER [real*8, ecore]
&BEGIN_PROVIDER [real*8, ecore_bis]
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
e_one_all=0.D0
e_two_all=0.D0
do i=1,n_core_inact_orb
ii=list_core_inact(i)
e_one_all+=2.D0*mo_one_e_integrals(ii,ii)
do j=1,n_core_inact_orb
jj=list_core_inact(j)
e_two_all+=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
end do
do t=1,n_act_orb
tt=list_act(t)
t3=t+n_core_inact_orb
do u=1,n_act_orb
uu=list_act(u)
u3=u+n_core_inact_orb
e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
-bielec_PQxx(tt,ii,i,u3))
end do
end do
end do
do t=1,n_act_orb
tt=list_act(t)
do u=1,n_act_orb
uu=list_act(u)
e_one_all+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
do v=1,n_act_orb
v3=v+n_core_inact_orb
do x=1,n_act_orb
x3=x+n_core_inact_orb
e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxx(tt,uu,v3,x3)
end do
end do
end do
end do
ecore =nuclear_repulsion
ecore_bis=nuclear_repulsion
do i=1,n_core_inact_orb
ii=list_core_inact(i)
ecore +=2.D0*mo_one_e_integrals(ii,ii)
ecore_bis+=2.D0*mo_one_e_integrals(ii,ii)
do j=1,n_core_inact_orb
jj=list_core_inact(j)
ecore +=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
ecore_bis+=2.D0*bielec_PxxQ(ii,i,j,jj)-bielec_PxxQ(ii,j,j,ii)
end do
end do
eone =0.D0
eone_bis=0.D0
etwo =0.D0
etwo_bis=0.D0
etwo_ter=0.D0
do t=1,n_act_orb
tt=list_act(t)
t3=t+n_core_inact_orb
do u=1,n_act_orb
uu=list_act(u)
u3=u+n_core_inact_orb
eone +=D0tu(t,u)*mo_one_e_integrals(tt,uu)
eone_bis+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
do i=1,n_core_inact_orb
ii=list_core_inact(i)
eone +=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
-bielec_PQxx(tt,ii,i,u3))
eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQ(tt,u3,i,ii) &
-bielec_PxxQ(tt,i,i,uu))
end do
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
real*8 :: h1,h2,h3
h1=bielec_PQxx(tt,uu,v3,x3)
h2=bielec_PxxQ(tt,u3,v3,xx)
h3=bielecCI(t,u,v,xx)
etwo +=P0tuvx(t,u,v,x)*h1
etwo_bis+=P0tuvx(t,u,v,x)*h2
etwo_ter+=P0tuvx(t,u,v,x)*h3
if ((h1.ne.h2).or.(h1.ne.h3)) then
write(6,9901) t,u,v,x,h1,h2,h3
9901 format('aie: ',4I4,3E20.12)
end if
end do
end do
end do
end do
END_PROVIDER

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use bitmasks
subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, &
ispin,phase,ierr)
BEGIN_DOC
! we create the mono-excitation, and determine, if possible,
! the phase and the number in the list of determinants
END_DOC
implicit none
integer(bit_kind) :: key1(N_int,2),key2(N_int,2)
integer(bit_kind), allocatable :: keytmp(:,:)
integer :: exc(0:2,2,2),ihole,ipart,ierr,nu,ispin
real*8 :: phase
logical :: found
allocate(keytmp(N_int,2))
nu=-1
phase=1.D0
ierr=0
call det_copy(key1,key2,N_int)
! write(6,*) ' key2 before excitation ',ihole,' -> ',ipart,' spin = ',ispin
! call print_det(key2,N_int)
call do_single_excitation(key2,ihole,ipart,ispin,ierr)
! write(6,*) ' key2 after ',ihole,' -> ',ipart,' spin = ',ispin
! call print_det(key2,N_int)
! write(6,*) ' excitation ',ihole,' -> ',ipart,' gives ierr = ',ierr
if (ierr.eq.1) then
! excitation is possible
! get the phase
call get_single_excitation(key1,key2,exc,phase,N_int)
! get the number in the list
found=.false.
nu=0
!TODO BOTTLENECK
do while (.not.found)
nu+=1
if (nu.gt.N_det) then
! the determinant is possible, but not in the list
found=.true.
nu=-1
else
call det_extract(keytmp,nu,N_int)
integer :: i,ii
found=.true.
do ii=1,2
do i=1,N_int
if (keytmp(i,ii).ne.key2(i,ii)) then
found=.false.
end if
end do
end do
end if
end do
end if
!
! we found the new string, the phase, and possibly the number in the list
!
end subroutine do_signed_mono_excitation
subroutine det_extract(key,nu,Nint)
BEGIN_DOC
! extract a determinant from the list of determinants
END_DOC
implicit none
integer :: ispin,i,nu,Nint
integer(bit_kind) :: key(Nint,2)
do ispin=1,2
do i=1,Nint
key(i,ispin)=psi_det(i,ispin,nu)
end do
end do
end subroutine det_extract
subroutine det_copy(key1,key2,Nint)
use bitmasks ! you need to include the bitmasks_module.f90 features
BEGIN_DOC
! copy a determinant from key1 to key2
END_DOC
implicit none
integer :: ispin,i,Nint
integer(bit_kind) :: key1(Nint,2),key2(Nint,2)
do ispin=1,2
do i=1,Nint
key2(i,ispin)=key1(i,ispin)
end do
end do
end subroutine det_copy
subroutine do_spinfree_mono_excitation(key_in,key_out1,key_out2 &
,nu1,nu2,ihole,ipart,phase1,phase2,ierr,jerr)
BEGIN_DOC
! we create the spin-free mono-excitation E_pq=(a^+_p a_q + a^+_P a_Q)
! we may create two determinants as result
!
END_DOC
implicit none
integer(bit_kind) :: key_in(N_int,2),key_out1(N_int,2)
integer(bit_kind) :: key_out2(N_int,2)
integer :: ihole,ipart,ierr,jerr,nu1,nu2
integer :: ispin
real*8 :: phase1,phase2
! write(6,*) ' applying E_',ipart,ihole,' on determinant '
! call print_det(key_in,N_int)
! spin alpha
ispin=1
call do_signed_mono_excitation(key_in,key_out1,nu1,ihole &
,ipart,ispin,phase1,ierr)
! if (ierr.eq.1) then
! write(6,*) ' 1 result is ',nu1,phase1
! call print_det(key_out1,N_int)
! end if
! spin beta
ispin=2
call do_signed_mono_excitation(key_in,key_out2,nu2,ihole &
,ipart,ispin,phase2,jerr)
! if (jerr.eq.1) then
! write(6,*) ' 2 result is ',nu2,phase2
! call print_det(key_out2,N_int)
! end if
end subroutine do_spinfree_mono_excitation

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BEGIN_PROVIDER [real*8, gradvec_tc_r, (0:3,nMonoEx)]
&BEGIN_PROVIDER [real*8, gradvec_tc_l, (0:3,nMonoEx)]
BEGIN_DOC
! gradvec_tc_r(0:3,i) = <Chi_0| H E_q^p(i) |Phi_0>
!
! gradvec_tc_l(0:3,i) = <Chi_0| E_p^q(i) H |Phi_0>
!
! where the indices "i" corresponds to E_q^p(i)
!
! i = mat_idx_c_a(q,p)
!
! and gradvec_tc_r/l(0) = full matrix element
!
! gradvec_tc_r/l(1) = one-body part
! gradvec_tc_r/l(2) = two-body part
! gradvec_tc_r/l(3) = three-body part
END_DOC
implicit none
integer :: ii,tt,aa,indx
integer :: i,t,a,fff
double precision :: res_l(0:3), res_r(0:3)
gradvec_tc_l = 0.d0
gradvec_tc_r = 0.d0
! computing the core/inactive --> virtual orbitals gradients
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do t=1,n_act_orb
tt=list_act(t)
indx = mat_idx_c_a(i,t)
call gradvec_tc_it(ii,tt,res_l,res_r)
do fff = 0,3
gradvec_tc_l(fff,indx)=res_l(fff)
gradvec_tc_r(fff,indx)=res_r(fff)
enddo
end do
end do
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do a=1,n_virt_orb
indx = mat_idx_c_v(i,a)
aa=list_virt(a)
call gradvec_tc_ia(ii,aa,res_l,res_r)
do fff = 0,3
gradvec_tc_l(fff,indx)=res_l(fff)
gradvec_tc_r(fff,indx)=res_r(fff)
enddo
end do
end do
! print*,'DM grad'
do t=1,n_act_orb
tt=list_act(t)
do a=1,n_virt_orb
aa=list_virt(a)
indx = mat_idx_a_v(t,a)
! print*,indx,t,a
call gradvec_tc_ta(tt,aa,res_l, res_r)
do fff = 0,3
gradvec_tc_l(fff,indx)=res_l(fff)
gradvec_tc_r(fff,indx)=res_r(fff)
enddo
end do
end do
END_PROVIDER
subroutine gradvec_tc_ia(i,a,res_l, res_r)
implicit none
BEGIN_DOC
! doubly occupied --> virtual TC gradient
!
! Corresponds to res_r = <X0|H E_i^a|Phi_0>,
!
! res_l = <X0|E_a^i H|Phi_0>
END_DOC
integer, intent(in) :: i,a
double precision, intent(out) :: res_l(0:3), res_r(0:3)
res_l = 0.d0
res_r = 0.d0
res_l(1) = -2 * mo_bi_ortho_tc_one_e(a,i)
res_r(1) = -2 * mo_bi_ortho_tc_one_e(i,a)
integer :: j,t,r,jj,tt,rr
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
res_r(2) += -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,i,j,a) - mo_bi_ortho_tc_two_e(i,j,j,a))
res_l(2) -= -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,a,j,i) - mo_bi_ortho_tc_two_e(j,a,i,j))
enddo
do tt = 1, n_act_orb
t = list_act(tt)
do rr = 1, n_act_orb
r = list_act(rr)
res_r(2) += -0.5d0 * ( &
tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,i,t,a) - mo_bi_ortho_tc_two_e(i,r,t,a)) &
+tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,i,r,a) - mo_bi_ortho_tc_two_e(i,t,r,a)) &
)
res_l(2) -= -0.5d0 * ( &
tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,a,r,i) - mo_bi_ortho_tc_two_e(t,a,i,r)) &
+tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,a,t,i) - mo_bi_ortho_tc_two_e(r,a,i,t)) &
)
enddo
enddo
res_r(0) = res_r(1) + res_r(2) + res_r(3)
res_l(0) = res_l(1) + res_l(2) + res_l(3)
end
subroutine gradvec_tc_it(i,t,res_l, res_r)
implicit none
BEGIN_DOC
! doubly occupied --> active TC gradient
!
! Corresponds to res_r = <X0|H E_i^t|Phi_0>
!
! res_l = <X0|E_t^i H |Phi_0>
END_DOC
integer, intent(in) :: i,t
double precision, intent(out) :: res_l(0:3),res_r(0:3)
integer :: rr,r,j,jj,u,uu,v,vv
res_r = 0.d0
res_l = 0.d0
res_r(1) += -2.d0 * mo_bi_ortho_tc_one_e(i,t)
res_l(1) -= -2.D0 * mo_bi_ortho_tc_one_e(t,i)
do rr = 1, n_act_orb
r = list_act(rr)
res_r(1) += mo_bi_ortho_tc_one_e(i,r) * tc_transition_matrix_mo(t,r,1,1)
res_l(1) -= mo_bi_ortho_tc_one_e(r,i) * tc_transition_matrix_mo(r,t,1,1)
enddo
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
res_r(2) += -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(i,j,t,j) - mo_bi_ortho_tc_two_e(j,i,t,j))
res_l(2) -= -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(t,j,i,j) - mo_bi_ortho_tc_two_e(t,j,j,i))
do rr = 1, n_act_orb
r = list_act(rr)
res_r(2) += tc_transition_matrix_mo(t,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,j,r,j) - mo_bi_ortho_tc_two_e(i,j,j,r))
res_l(2) -= tc_transition_matrix_mo(r,t,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,j,i,j) - mo_bi_ortho_tc_two_e(j,r,j,i))
enddo
enddo
do rr = 1, n_act_orb
r = list_act(rr)
do uu = 1, n_act_orb
u = list_act(uu)
res_r(2) += -0.5d0 * ( &
tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(u,i,r,t) - mo_bi_ortho_tc_two_e(u,i,t,r)) &
+ tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,r,t,u) - mo_bi_ortho_tc_two_e(i,r,u,t)) &
)
res_l(2) -= -0.5d0 * ( &
tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,t,u,i) - mo_bi_ortho_tc_two_e(t,r,u,i)) &
+ tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(t,u,i,r) - mo_bi_ortho_tc_two_e(u,t,i,r)) &
)
do vv = 1, n_act_orb
v = list_act(vv)
res_r(2) += 0.5d0 * ( &
mo_bi_ortho_tc_two_e(i,r,v,u) * tc_two_rdm(t,r,v,u) + mo_bi_ortho_tc_two_e(r,i,v,u) * tc_two_rdm(r,t,v,u) )
res_l(2) -= 0.5d0 * ( &
mo_bi_ortho_tc_two_e(v,u,i,r) * tc_two_rdm(v,u,t,r) + mo_bi_ortho_tc_two_e(v,u,r,i) * tc_two_rdm(v,u,r,t) )
enddo
enddo
enddo
res_r(0) = res_r(1) + res_r(2) + res_r(3)
res_l(0) = res_l(1) + res_l(2) + res_l(3)
end
subroutine gradvec_tc_ta(t,a,res_l, res_r)
implicit none
BEGIN_DOC
! active --> virtual TC gradient
!
! Corresponds to res_r = <X0|H E_t^a|Phi_0>
!
! res_l = <X0|E_a^t H |Phi_0>
END_DOC
integer, intent(in) :: t,a
double precision, intent(out) :: res_l(0:3),res_r(0:3)
integer :: rr,r,j,jj,u,uu,v,vv
double precision :: res_r_inact_test, res_r_act_test
double precision :: res_l_inact_test, res_l_act_test
res_r = 0.d0
res_l = 0.d0
do rr = 1, n_act_orb
r = list_act(rr)
res_l(1) += mo_bi_ortho_tc_one_e(a,r) * tc_transition_matrix_mo(t,r,1,1)
res_r(1) -= mo_bi_ortho_tc_one_e(r,a) * tc_transition_matrix_mo(r,t,1,1)
enddo
res_r_inact_test = 0.d0
res_l_inact_test = 0.d0
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
do rr = 1, n_act_orb
r = list_act(rr)
res_r_inact_test += -tc_transition_matrix_mo(r,t,1,1) * &
(2.d0 * mo_bi_ortho_tc_two_e(r,j,a,j) - mo_bi_ortho_tc_two_e(r,j,j,a))
res_l_inact_test -= -tc_transition_matrix_mo(t,r,1,1) * &
(2.d0 * mo_bi_ortho_tc_two_e(a,j,r,j) - mo_bi_ortho_tc_two_e(j,a,r,j))
enddo
enddo
res_r_act_test = 0.d0
res_l_act_test = 0.d0
do rr = 1, n_act_orb
r = list_act(rr)
do vv = 1, n_act_orb
v = list_act(vv)
do uu = 1, n_act_orb
u = list_act(uu)
res_r_act_test += - (mo_bi_ortho_tc_two_e(v,r,u,a) * tc_two_rdm(r,v,t,u) &
+mo_bi_ortho_tc_two_e(v,r,a,u) * tc_two_rdm(r,v,u,t))
res_l_act_test -= - (mo_bi_ortho_tc_two_e(u,a,v,r) * tc_two_rdm(t,u,r,v) &
+mo_bi_ortho_tc_two_e(a,u,v,r) * tc_two_rdm(u,t,r,v))
enddo
enddo
enddo
res_r_act_test *= 0.5d0
res_l_act_test *= 0.5d0
res_r(2) = res_r_inact_test + res_r_act_test
res_l(2) = res_l_inact_test + res_l_act_test
integer :: m,x,y
double precision :: res_r_inact, res_r_act
if(.False.)then
! test quantities
res_r_inact = 0.d0
res_r_act = 0.d0
do m = 1, mo_num
do x = 1, mo_num
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
res_r_inact += 0.5d0 * mo_bi_ortho_tc_two_e(t,j,m,x) * tc_two_rdm(a,j,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(m,j,a,x) * tc_two_rdm(m,j,t,x) &
+0.5d0 * mo_bi_ortho_tc_two_e(j,t,m,x) * tc_two_rdm(j,a,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(x,j,m,a) * tc_two_rdm(x,j,m,t)
enddo
do rr = 1, n_act_orb
r = list_act(rr)
res_r_act += 0.5d0 * mo_bi_ortho_tc_two_e(t,r,m,x) * tc_two_rdm(a,r,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(m,r,a,x) * tc_two_rdm(m,r,t,x) &
+0.5d0 * mo_bi_ortho_tc_two_e(r,t,m,x) * tc_two_rdm(r,a,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(x,r,m,a) * tc_two_rdm(x,r,m,t)
enddo
enddo
enddo
if(dabs(res_r_inact).gt.1.d-12)then
if(dabs(res_r_inact_test - res_r_inact).gt.1.d-10)then
print*,'inact'
print*,'t,a',t,a
print*,res_r_inact_test , res_r_inact, dabs(res_r_inact_test - res_r_inact)
endif
endif
if(dabs(res_r_act).gt.1.d-12)then
if(dabs(res_r_act_test - res_r_act).gt.1.d-10)then
print*,'act'
print*,'t,a',t,a
print*,res_r_act_test , res_r_act, dabs(res_r_act_test - res_r_act)
endif
endif
endif
res_r(0) = res_r(1) + res_r(2) + res_r(3)
res_l(0) = res_l(1) + res_l(2) + res_l(3)
end

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BEGIN_PROVIDER [real*8, gradvec_detail_right_old, (0:3,nMonoEx)]
&BEGIN_PROVIDER [real*8, gradvec_detail_left_old, (0:3,nMonoEx)]
BEGIN_DOC
! calculate the orbital gradient <Psi| H E_pq |Psi> by hand, i.e. for
! each determinant I we determine the string E_pq |I> (alpha and beta
! separately) and generate <Psi|H E_pq |I>
! sum_I c_I <Psi|H E_pq |I> is then the pq component of the orbital
! gradient
! E_pq = a^+_pa_q + a^+_Pa_Q
END_DOC
implicit none
integer :: ii,tt,aa,indx,ihole,ipart,istate,ll
real*8 :: res_l(0:3), res_r(0:3)
do ii = 1, n_core_inact_orb
ihole = list_core_inact(ii)
do aa = 1, n_virt_orb
ipart = list_virt(aa)
indx = mat_idx_c_v(ii,aa)
call calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
do ll = 0, 3
gradvec_detail_left_old (ll,indx)=res_l(ll)
gradvec_detail_right_old(ll,indx)=res_r(ll)
enddo
enddo
enddo
do ii = 1, n_core_inact_orb
ihole = list_core_inact(ii)
do tt = 1, n_act_orb
ipart = list_act(tt)
indx = mat_idx_c_a(ii,tt)
call calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
do ll = 0, 3
gradvec_detail_left_old (ll,indx)=res_l(ll)
gradvec_detail_right_old(ll,indx)=res_r(ll)
enddo
enddo
enddo
! print*,'old grad'
do tt = 1, n_act_orb
ihole = list_act(tt)
do aa = 1, n_virt_orb
ipart = list_virt(aa)
indx = mat_idx_a_v(tt,aa)
! print*,indx,tt,aa
call calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
do ll = 0, 3
gradvec_detail_left_old (ll,indx)=res_l(ll)
gradvec_detail_right_old(ll,indx)=res_r(ll)
enddo
enddo
enddo
real*8 :: norm_grad_left, norm_grad_right
norm_grad_left=0.d0
norm_grad_right=0.d0
do indx=1,nMonoEx
norm_grad_left+=gradvec_detail_left_old(0,indx)*gradvec_detail_left_old(0,indx)
norm_grad_right+=gradvec_detail_right_old(0,indx)*gradvec_detail_right_old(0,indx)
end do
norm_grad_left=sqrt(norm_grad_left)
norm_grad_right=sqrt(norm_grad_right)
! if (bavard) then
write(6,*)
write(6,*) ' Norm of the LEFT orbital gradient (via <0|EH|0>) : ', norm_grad_left
write(6,*) ' Norm of the RIGHT orbital gradient (via <0|HE|0>) : ', norm_grad_right
write(6,*)
! endif
END_PROVIDER
subroutine calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
BEGIN_DOC
! Computes the gradient with respect to orbital rotation BRUT FORCE
!
! res_l = <Chi| E_qp H^tc | Phi>
!
! res_r = <Chi| H^tc E_pq | Phi>
!
! q=hole, p=particle. NOTE that on res_l it is E_qp and on res_r it is E_pq
!
! res_l(0) = total matrix element, res_l(1) = one-electron part,
!
! res_l(2) = two-electron part, res_l(3) = three-electron part
!
END_DOC
implicit none
integer, intent(in) :: ihole,ipart
double precision, intent(out) :: res_l(0:3), res_r(0:3)
integer :: mu,iii,ispin,ierr,nu,istate,ll
integer(bit_kind), allocatable :: det_mu(:,:),det_mu_ex(:,:)
real*8 :: chi_H_mu_ex_array(0:3,N_states),mu_ex_H_phi_array(0:3,N_states),phase
allocate(det_mu(N_int,2))
allocate(det_mu_ex(N_int,2))
res_l=0.D0
res_r=0.D0
do mu=1,n_det
! get the string of the determinant |mu>
call det_extract(det_mu,mu,N_int)
do ispin=1,2
! do the monoexcitation on it: |det_mu_ex> = a^dagger_{p,ispin} a_{q,ispin} |mu>
call det_copy(det_mu,det_mu_ex,N_int)
call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
,ihole,ipart,ispin,phase,ierr)
! |det_mu_ex> = a^dagger_{p,ispin} a_{q,ispin} |mu>
if (ierr.eq.1) then
call i_H_tc_psi_phi(det_mu_ex,psi_det,psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,N_int &
,N_det,psi_det_size,N_states,chi_H_mu_ex_array,mu_ex_H_phi_array)
! chi_H_mu_ex_array = <Chi|H E_qp |mu >
! mu_ex_H_phi_array = <mu |E_qp H |Phi>
do istate=1,N_states
do ll = 0,3 ! loop over the body components (1e,2e,3e)
!res_l = \sum_mu c_mu^l <mu|E_qp H |Phi> = <Chi|E_qp H |Phi>
res_l(ll)+= mu_ex_H_phi_array(ll,istate)*psi_l_coef_bi_ortho(mu,istate)*phase
!res_r = \sum_mu c_mu^r <Chi|H E_qp |mu> = <Chi|H E_qp |Phi>
res_r(ll)+= chi_H_mu_ex_array(ll,istate)*psi_r_coef_bi_ortho(mu,istate)*phase
enddo
end do
end if
end do
end do
! state-averaged gradient
res_l*=1.d0/dble(N_states)
res_r*=1.d0/dble(N_states)
end

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use bitmasks
BEGIN_PROVIDER [ integer, nMonoEx ]
BEGIN_DOC
! Number of single excitations
END_DOC
implicit none
nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
END_PROVIDER
BEGIN_PROVIDER [integer, n_c_a_prov]
&BEGIN_PROVIDER [integer, n_c_v_prov]
&BEGIN_PROVIDER [integer, n_a_v_prov]
implicit none
n_c_a_prov = n_core_inact_orb * n_act_orb
n_c_v_prov = n_core_inact_orb * n_virt_orb
n_a_v_prov = n_act_orb * n_virt_orb
END_PROVIDER
BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
&BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
&BEGIN_PROVIDER [integer, list_idx_c_a, (3,n_c_a_prov) ]
&BEGIN_PROVIDER [integer, list_idx_c_v, (3,n_c_v_prov) ]
&BEGIN_PROVIDER [integer, list_idx_a_v, (3,n_a_v_prov) ]
&BEGIN_PROVIDER [integer, mat_idx_c_a, (n_core_inact_orb,n_act_orb)
&BEGIN_PROVIDER [integer, mat_idx_c_v, (n_core_inact_orb,n_virt_orb)
&BEGIN_PROVIDER [integer, mat_idx_a_v, (n_act_orb,n_virt_orb)
BEGIN_DOC
! a list of the orbitals involved in the excitation
END_DOC
implicit none
integer :: i,t,a,ii,tt,aa,indx,indx_tmp
indx=0
indx_tmp = 0
do ii=1,n_core_inact_orb
i=list_core_inact(ii)
do tt=1,n_act_orb
t=list_act(tt)
indx+=1
excit(1,indx)=i
excit(2,indx)=t
excit_class(indx)='c-a'
indx_tmp += 1
list_idx_c_a(1,indx_tmp) = indx
list_idx_c_a(2,indx_tmp) = ii
list_idx_c_a(3,indx_tmp) = tt
mat_idx_c_a(ii,tt) = indx
end do
end do
indx_tmp = 0
do ii=1,n_core_inact_orb
i=list_core_inact(ii)
do aa=1,n_virt_orb
a=list_virt(aa)
indx+=1
excit(1,indx)=i
excit(2,indx)=a
excit_class(indx)='c-v'
indx_tmp += 1
list_idx_c_v(1,indx_tmp) = indx
list_idx_c_v(2,indx_tmp) = ii
list_idx_c_v(3,indx_tmp) = aa
mat_idx_c_v(ii,aa) = indx
end do
end do
indx_tmp = 0
do tt=1,n_act_orb
t=list_act(tt)
do aa=1,n_virt_orb
a=list_virt(aa)
indx+=1
excit(1,indx)=t
excit(2,indx)=a
excit_class(indx)='a-v'
indx_tmp += 1
list_idx_a_v(1,indx_tmp) = indx
list_idx_a_v(2,indx_tmp) = tt
list_idx_a_v(3,indx_tmp) = aa
mat_idx_a_v(tt,aa) = indx
end do
end do
! if (bavard) then
write(6,*) ' Filled the table of the Monoexcitations '
do indx=1,nMonoEx
write(6,*) ' ex ',indx,' : ',excit(1,indx),' -> ' &
,excit(2,indx),' ',excit_class(indx)
end do
! end if
END_PROVIDER

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program tc_bi_ortho
BEGIN_DOC
!
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
! with the energy. Saves the left-right wave functions at the end.
!
END_DOC
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
print*, ' nb of states = ', N_states
print*, ' nb of det = ', N_det
! call routine_i_h_psi
! call routine_grad
call routine_grad_num_dm_one_body
end
subroutine routine_i_h_psi
implicit none
integer :: i,j
double precision :: i_H_chi_array(0:3,N_states),i_H_phi_array(0:3,N_states)
double precision :: hmono, htwoe, hthree, htot
double precision :: accu_l_hmono, accu_l_htwoe, accu_l_hthree, accu_l_htot
double precision :: accu_r_hmono, accu_r_htwoe, accu_r_hthree, accu_r_htot
double precision :: test_l_hmono, test_l_htwoe, test_l_hthree, test_l_htot
double precision :: test_r_hmono, test_r_htwoe, test_r_hthree, test_r_htot
test_l_hmono = 0.d0
test_l_htwoe = 0.d0
test_l_hthree= 0.d0
test_l_htot = 0.d0
test_r_hmono = 0.d0
test_r_htwoe = 0.d0
test_r_hthree= 0.d0
test_r_htot = 0.d0
do i = 1, N_det
call i_H_tc_psi_phi(psi_det(1,1,i),psi_det,psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,&
N_int,N_det,N_det,N_states,i_H_chi_array,i_H_phi_array)
accu_l_hmono = 0.d0
accu_l_htwoe = 0.d0
accu_l_hthree= 0.d0
accu_l_htot = 0.d0
accu_r_hmono = 0.d0
accu_r_htwoe = 0.d0
accu_r_hthree= 0.d0
accu_r_htot = 0.d0
do j = 1, N_det
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
accu_l_hmono += psi_l_coef_bi_ortho(j,1) * hmono
accu_l_htwoe += psi_l_coef_bi_ortho(j,1) * htwoe
accu_l_hthree += psi_l_coef_bi_ortho(j,1) * hthree
accu_l_htot += psi_l_coef_bi_ortho(j,1) * htot
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
accu_r_hmono += psi_r_coef_bi_ortho(j,1) * hmono
accu_r_htwoe += psi_r_coef_bi_ortho(j,1) * htwoe
accu_r_hthree += psi_r_coef_bi_ortho(j,1) * hthree
accu_r_htot += psi_r_coef_bi_ortho(j,1) * htot
enddo
test_l_htot += dabs(i_H_chi_array(0,1)-accu_l_htot)
test_l_hmono += dabs(i_H_chi_array(1,1)-accu_l_hmono)
test_l_htwoe += dabs(i_H_chi_array(2,1)-accu_l_htwoe)
test_l_hthree += dabs(i_H_chi_array(3,1)-accu_l_hthree)
test_r_htot += dabs(i_H_phi_array(0,1)-accu_r_htot)
test_r_hmono += dabs(i_H_phi_array(1,1)-accu_r_hmono)
test_r_htwoe += dabs(i_H_phi_array(2,1)-accu_r_htwoe)
test_r_hthree += dabs(i_H_phi_array(3,1)-accu_r_hthree)
enddo
test_l_htot *= 1.D0/dble(N_det)
test_l_hmono *= 1.D0/dble(N_det)
test_l_htwoe *= 1.D0/dble(N_det)
test_l_hthree *= 1.D0/dble(N_det)
test_r_htot *= 1.D0/dble(N_det)
test_r_hmono *= 1.D0/dble(N_det)
test_r_htwoe *= 1.D0/dble(N_det)
test_r_hthree *= 1.D0/dble(N_det)
print*,'**************************'
print*,'test_l_htot = ',test_l_htot
print*,'test_l_hmono = ',test_l_hmono
print*,'test_l_htwoe = ',test_l_htwoe
print*,'test_l_hthree = ',test_l_hthree
print*,'**************************'
print*,'test_r_htot = ',test_r_htot
print*,'test_r_hmono = ',test_r_hmono
print*,'test_r_htwoe = ',test_r_htwoe
print*,'test_r_hthree = ',test_r_hthree
end
subroutine routine_grad_num
implicit none
integer :: indx,ihole,ipart
integer :: p,q
double precision :: accu_l, accu_r
double precision :: contrib_l, contrib_r
accu_l = 0.d0
accu_r = 0.d0
do indx=1,nMonoEx
q = excit(1,indx)
p = excit(2,indx)
contrib_l = dabs(dabs(gradvec_detail_left_old(0,indx)) - 2.D0 * dabs( Fock_matrix_tc_mo_tot(q,p)))
contrib_r = dabs(dabs(gradvec_detail_right_old(0,indx)) -2.D0 * dabs( Fock_matrix_tc_mo_tot(p,q)))
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
print*,indx,q,p
print*,gradvec_detail_left_old(0,indx),gradvec_detail_right_old(0,indx)
print*,2.D0* Fock_matrix_tc_mo_tot(q,p), 2.d0* Fock_matrix_tc_mo_tot(p,q)
endif
accu_l += contrib_l
accu_r += contrib_r
enddo
print*,'accu_l,accu_r'
print*,accu_l,accu_r
! do i = 1, nMonoEx
! print*,i,gradvec_old(i)
! enddo
end
subroutine routine_grad_num_dm_one_body
implicit none
integer :: indx,ii,i,a,aa,tt,t,ibody
double precision :: accu_l, accu_r,ref_r, new_r, ref_l, new_l
double precision :: contrib_l, contrib_r
double precision :: res_l(0:3),res_r(0:3)
ibody = 2 ! check only the two-body term
provide gradvec_detail_left_old gradvec_tc_l
if(.True.)then
print*,'**************************'
print*,'**************************'
print*,'testing inactive-->virtual'
accu_l = 0.d0
accu_r = 0.d0
do ii = 1, n_core_inact_orb
do aa = 1, n_virt_orb
indx = mat_idx_c_v(ii,aa)
ref_l = gradvec_detail_left_old(ibody,indx)
new_l = gradvec_tc_l(ibody,indx)
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
ref_r = gradvec_detail_right_old(ibody,indx)
new_r = gradvec_tc_r(ibody,indx)
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
i = list_core_inact(ii)
a = list_virt(aa)
! if(i==1.and.a==9)then
! print*,i,a,ref_r, new_r
! stop
! endif
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
print*,'---------'
print*,'warning !'
print*,indx,i,a,ii,aa
print*,ref_l, new_l, contrib_l
print*,ref_r, new_r, contrib_r
print*,gradvec_detail_left_old(0,indx),gradvec_tc_l(0,indx)
print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
print*,'---------'
endif
accu_l += contrib_l
accu_r += contrib_r
enddo
enddo
print*,'accu_l,accu_r'
print*,accu_l,accu_r
print*,'**************************'
print*,'**************************'
endif
ibody = 2 ! check only the two-body term
if(.True.)then
print*,'**************************'
print*,'**************************'
print*,'testing inactive-->active'
accu_l = 0.d0
accu_r = 0.d0
do ii = 1, n_core_inact_orb
do tt = 1, n_act_orb
indx = mat_idx_c_a(ii,tt)
ref_l = gradvec_detail_left_old(ibody,indx)
new_l = gradvec_tc_l(ibody,indx)
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
ref_r = gradvec_detail_right_old(ibody,indx)
new_r = gradvec_tc_r(ibody,indx)
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
print*,'---------'
print*,'warning !'
i = list_core_inact(ii)
t = list_act(tt)
print*,indx,i,t
print*,ref_l, new_l, contrib_l
print*,ref_r, new_r, contrib_r
print*,'---------'
endif
accu_l += contrib_l
accu_r += contrib_r
enddo
enddo
print*,'accu_l,accu_r'
print*,accu_l,accu_r
endif
if(.True.)then
print*,'**************************'
print*,'**************************'
print*,'testing active-->virtual '
accu_l = 0.d0
accu_r = 0.d0
do tt = 1, n_act_orb
do aa = 1, n_virt_orb
indx = mat_idx_a_v(tt,aa)
ref_l = gradvec_detail_left_old(ibody,indx)
new_l = gradvec_tc_l(ibody,indx)
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
ref_r = gradvec_detail_right_old(ibody,indx)
new_r = gradvec_tc_r(ibody,indx)
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
print*,'---------'
print*,'warning !'
a = list_virt(aa)
t = list_act(tt)
print*,indx,t,a
print*,ref_l, new_l, contrib_l
print*,ref_r, new_r, contrib_r
! print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
print*,'---------'
endif
accu_l += contrib_l
accu_r += contrib_r
enddo
enddo
print*,'accu_l,accu_r'
print*,accu_l,accu_r
endif
end

232
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -9,7 +9,7 @@ subroutine run_ccsd_space_orb
double precision :: uncorr_energy,energy, max_elem, max_r, max_r1, max_r2,ta,tb
logical :: not_converged
double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:)
double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:), tau_x(:,:,:,:)
double precision, allocatable :: t1(:,:), r1(:,:)
double precision, allocatable :: H_oo(:,:), H_vv(:,:), H_vo(:,:)
@ -18,7 +18,12 @@ subroutine run_ccsd_space_orb
integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nVa
! PROVIDE mo_two_e_integrals_in_map
if (do_ao_cholesky) then
PROVIDE cholesky_mo_transp
FREE cholesky_ao
else
PROVIDE mo_two_e_integrals_in_map
endif
det = psi_det(:,:,cc_ref)
print*,'Reference determinant:'
@ -46,13 +51,39 @@ subroutine run_ccsd_space_orb
allocate(t2(nO,nO,nV,nV), r2(nO,nO,nV,nV))
allocate(tau(nO,nO,nV,nV))
allocate(tau_x(nO,nO,nV,nV))
allocate(t1(nO,nV), r1(nO,nV))
allocate(H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO))
if (cc_update_method == 'diis') then
allocate(all_err(nO*nV+nO*nO*nV*nV,cc_diis_depth), all_t(nO*nV+nO*nO*nV*nV,cc_diis_depth))
all_err = 0d0
all_t = 0d0
double precision :: rss, diis_mem, extra_mem
double precision, external :: memory_of_double
diis_mem = 2.d0*memory_of_double(nO*nV)*(1.d0+nO*nV)
call resident_memory(rss)
do while (cc_diis_depth > 1)
if (rss + diis_mem * cc_diis_depth > qp_max_mem) then
cc_diis_depth = cc_diis_depth - 1
else
exit
endif
end do
if (cc_diis_depth <= 1) then
print *, 'Not enough memory for DIIS'
stop -1
endif
print *, 'DIIS size ', cc_diis_depth
allocate(all_err(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth), all_t(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth))
!$OMP PARALLEL PRIVATE(i,j) DEFAULT(SHARED)
do j=1,cc_diis_depth
!$OMP DO
do i=1, size(all_err,1)
all_err(i,j) = 0d0
all_t(i,j) = 0d0
enddo
!$OMP END DO NOWAIT
enddo
!$OMP END PARALLEL
endif
if (elec_alpha_num /= elec_beta_num) then
@ -67,10 +98,11 @@ subroutine run_ccsd_space_orb
call guess_t1(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_f_ov,t1)
call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,t2)
call update_tau_space(nO,nV,t1,t2,tau)
call update_tau_x_space(nO,nV,tau,tau_x)
!print*,'hf_energy', hf_energy
call det_energy(det,uncorr_energy)
print*,'Det energy', uncorr_energy
call ccsd_energy_space(nO,nV,tau,t1,energy)
call ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
print*,'Guess energy', uncorr_energy+energy, energy
nb_iter = 0
@ -85,13 +117,23 @@ subroutine run_ccsd_space_orb
do while (not_converged)
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
call compute_H_vv(nO,nV,t1,t2,tau,H_vv)
call compute_H_vo(nO,nV,t1,t2,H_vo)
! Residue
call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
if (do_ao_cholesky) then
! if (.False.) then
call compute_H_oo_chol(nO,nV,tau_x,H_oo)
call compute_H_vv_chol(nO,nV,tau_x,H_vv)
call compute_H_vo_chol(nO,nV,t1,H_vo)
call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
else
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
call compute_H_vv(nO,nV,t1,t2,tau,H_vv)
call compute_H_vo(nO,nV,t1,t2,H_vo)
call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
endif
max_r = max(max_r1,max_r2)
! Update
@ -109,10 +151,11 @@ subroutine run_ccsd_space_orb
endif
call update_tau_space(nO,nV,t1,t2,tau)
call update_tau_x_space(nO,nV,tau,tau_x)
! Energy
call ccsd_energy_space(nO,nV,tau,t1,energy)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,1pE10.2,A3,1pE10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
call ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
nb_iter = nb_iter + 1
if (max_r < cc_thresh_conv .or. nb_iter > cc_max_iter) then
@ -132,7 +175,7 @@ subroutine run_ccsd_space_orb
print*,''
write(*,'(A15,F18.12,A3)') ' E(CCSD) = ', uncorr_energy+energy, ' Ha'
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy, ' Ha'
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
write(*,'(A15,ES10.2,A3)')' Conv = ', max_r
print*,''
if (write_amplitudes) then
@ -239,6 +282,51 @@ subroutine ccsd_energy_space(nO,nV,tau,t1,energy)
end
subroutine ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
implicit none
integer, intent(in) :: nO, nV
double precision, intent(in) :: tau_x(nO,nO,nV,nV)
double precision, intent(in) :: t1(nO,nV)
double precision, intent(out) :: energy
! internal
integer :: i,j,a,b
double precision :: e
energy = 0d0
!$omp parallel &
!$omp shared(nO,nV,energy,tau_x,t1,&
!$omp cc_space_f_vo,cc_space_v_oovv) &
!$omp private(i,j,a,b,e) &
!$omp default(none)
e = 0d0
!$omp do
do a = 1, nV
do i = 1, nO
e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a)
enddo
enddo
!$omp end do nowait
!$omp do
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
e = e + tau_x(i,j,a,b) * cc_space_v_oovv(i,j,a,b)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp critical
energy = energy + e
!$omp end critical
!$omp end parallel
end
! Tau
subroutine update_tau_space(nO,nV,t1,t2,tau)
@ -274,6 +362,39 @@ subroutine update_tau_space(nO,nV,t1,t2,tau)
end
subroutine update_tau_x_space(nO,nV,tau,tau_x)
implicit none
! in
integer, intent(in) :: nO, nV
double precision, intent(in) :: tau(nO,nO,nV,nV)
! out
double precision, intent(out) :: tau_x(nO,nO,nV,nV)
! internal
integer :: i,j,a,b
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tau,tau_x) &
!$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE)
!$OMP DO
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
tau_x(i,j,a,b) = 2.d0*tau(i,j,a,b) - tau(i,j,b,a)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! R1
subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
@ -449,25 +570,16 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
! enddo
! enddo
!enddo
integer :: iblock, block_size, nVmax
double precision, allocatable :: W_vvov(:,:,:,:), T_vvoo(:,:,:,:)
allocate(W_vvov(nV,nV,nO,nV), T_vvoo(nV,nV,nO,nO))
block_size = 8
allocate(W_vvov(nV,nV,nO,block_size), T_vvoo(nV,nV,nO,nO))
!$omp parallel &
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) &
!$omp private(b,beta,i,a) &
!$omp default(none)
!$omp do
do beta = 1, nV
do i = 1, nO
do b = 1, nV
do a = 1, nV
W_vvov(a,b,i,beta) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp do
do u = 1, nO
do i = 1, nO
@ -481,10 +593,30 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp end do nowait
!$omp end parallel
call dgemm('T','N',nO,nV,nO*nV*nV, &
1d0, T_vvoo, size(T_vvoo,1) * size(T_vvoo,2) * size(T_vvoo,3), &
W_vvov, size(W_vvov,1) * size(W_vvov,2) * size(W_vvov,3), &
1d0, r1 , size(r1,1))
do iblock = 1, nV, block_size
nVmax = min(block_size,nV-iblock+1)
!$omp parallel &
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau,nVmax,iblock) &
!$omp private(b,i,a,beta) &
!$omp default(none)
!$omp do collapse(2)
do beta = iblock, iblock + nVmax - 1
do i = 1, nO
do b = 1, nV
do a = 1, nV
W_vvov(a,b,i,beta-iblock+1) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp end parallel
call dgemm('T','N',nO,nVmax,nO*nV*nV, &
1d0, T_vvoo, nV*nV*nO, &
W_vvov, nO*nV*nV, &
1d0, r1(1,iblock), nO)
enddo
deallocate(W_vvov,T_vvoo)
@ -839,6 +971,10 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
! allocate(B1(nV,nV,nV,nV))
! call compute_B1(nO,nV,t1,t2,B1)
! call dgemm('N','N',nO*nO,nV*nV,nV*nV, &
! 1d0, tau, size(tau,1) * size(tau,2), &
! B1 , size(B1_gam,1) * size(B1_gam,2), &
! 1d0, r2, size(r2,1) * size(r2,2))
allocate(B1_gam(nV,nV,nV))
do gam=1,nV
call compute_B1_gam(nO,nV,t1,t2,B1_gam,gam)
@ -1323,7 +1459,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!enddo
!$omp parallel &
!$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) &
!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,v,gam,beta,i,a) &
!$omp default(none)
!$omp do
@ -1343,7 +1479,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
do v = 1, nO
do a = 1, nV
do i = 1, nO
Z_ovov(i,a,v,beta) = t2(i,v,beta,a)
Y_ovov(i,a,v,beta) = t2(i,v,beta,a)
enddo
enddo
enddo
@ -1547,21 +1683,29 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
! enddo
double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, &
cc_list_vir,cc_list_vir,cc_list_vir,cc_list_vir(gam), B1)
!$omp parallel &
!$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) &
!$omp private(a,b,beta) &
!$omp default(none)
!$omp do
do beta = 1, nV
do b = 1, nV
do a = 1, nV
B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
enddo
enddo
enddo
!$omp end do nowait
! !$omp do
! do beta = 1, nV
! do b = 1, nV
! do a = 1, nV
! B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
! enddo
! enddo
! enddo
! !$omp end do nowait
do i = 1, nO
!$omp do
do b = 1, nV
@ -1569,7 +1713,7 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
X_vvvo(a,b,i) = cc_space_v_vvov(a,b,i,gam)
enddo
enddo
!$omp end do nowait
!$omp end do
enddo
!$omp end parallel

1458
src/ccsd/ccsd_space_orb_sub_chol.irp.f Normal file
View File

File diff suppressed because it is too large Load Diff

4
src/ccsd/ccsd_spin_orb_sub.irp.f
View File

@ -241,7 +241,7 @@ subroutine run_ccsd_spin_orb
call ccsd_energy_spin(nO,nV,t1,t2,F_ov,v_oovv,energy)
call wall_time(tfi)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,1pE10.2,A3,1pE10.2,A2)') ' | ',nb_iter,' | ', &
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', &
uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
if (cc_dev) then
print*,'Total:',tfi-tbi,'s'
@ -266,7 +266,7 @@ subroutine run_ccsd_spin_orb
print*,''
write(*,'(A15,F18.12,A3)') ' E(CCSD) = ', uncorr_energy+energy, ' Ha'
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy, ' Ha'
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
write(*,'(A15,ES10.2,A3)')' Conv = ', max_r
print*,''
if (write_amplitudes) then

2
src/ccsd/ccsd_t_space_orb_abc.irp.f
View File

@ -101,7 +101,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
!$OMP PARALLEL PRIVATE(a,b,c,e) DEFAULT(SHARED)
e = 0d0
!$OMP DO SCHEDULE(dynamic)
!$OMP DO SCHEDULE(guided)
do a = 1, nV
do b = a+1, nV
do c = b+1, nV

21
src/ccsd/ccsd_t_space_orb_stoch.irp.f
View File

@ -94,6 +94,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo
!$OMP END DO nowait
!$OMP BARRIER
!$OMP END PARALLEL
double precision, external :: ccsd_t_task_aba
@ -209,9 +210,9 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
Pabc(:) = 1.d0/Pabc(:)
print '(A)', ''
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' | E(CCSD(T)) | Error | % |'
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' ======================= ============== =========='
print '(A)', ' E(CCSD(T)) Error % '
print '(A)', ' ======================= ============== =========='
call wall_time(t00)
@ -256,7 +257,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
if (imin >= bounds(2,isample)) then
cycle
endif
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1
if (sampled(ieta) == -1_8) then
sampled(ieta) = 0_8
@ -280,9 +281,10 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
call wall_time(t01)
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
t00 = t01
!$OMP TASKWAIT
call wall_time(t01)
t00 = t01
double precision :: ET, ET2
double precision :: energy_stoch, energy_det
@ -322,17 +324,20 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
energy = energy_det + energy_stoch
print '('' | '',F20.8, '' | '', E12.4,'' | '', F8.2,'' |'')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
endif
!$OMP END MASTER
if (imin >= Nabc) exit
enddo
!$OMP END PARALLEL
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' ======================= ============== ========== '
print '(A)', ''
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
deallocate(X_vovv)
deallocate(X_ooov)
deallocate(T_voov)
deallocate(T_oovv)
end

2
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -591,7 +591,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
time-time0
! Old print
!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,1pE16.6,1pE16.6)', c, &
!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,ES16.6,ES16.6)', c, &
! pt2_data % pt2(pt2_stoch_istate) +E, &
! pt2_data_err % pt2(pt2_stoch_istate), &
! pt2_data % variance(pt2_stoch_istate), &

8
src/cipsi_tc_bi_ortho/get_d0_good.irp.f
View File

@ -53,7 +53,7 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (hij == (0.d0,0.d0)) cycle
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * hij ! HOTSPOT
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij ! HOTSPOT
enddo
end do
!!!!!!!!!! <phi|H|alpha>
@ -72,7 +72,7 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (hji == (0.d0,0.d0)) cycle
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,2) * hji ! HOTSPOT
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji ! HOTSPOT
enddo
end do
end do
@ -109,7 +109,7 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
end if
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
enddo
end do
@ -128,7 +128,7 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
end if
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end do
end do

36
src/cipsi_tc_bi_ortho/get_d1_good.irp.f
View File

@ -76,7 +76,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,1)
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
enddo
endif
end do
@ -88,7 +88,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,1)
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
enddo
endif
end do
@ -114,7 +114,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,2)
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
enddo
endif
end do
@ -126,7 +126,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,2)
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
enddo
endif
end do
@ -169,7 +169,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,1)
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
enddo
endif
end if
@ -180,7 +180,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
do k=1,N_states
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,1)
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
enddo
endif
end if
@ -211,7 +211,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,2)
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
enddo
endif
end if
@ -222,7 +222,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (hji /= 0.d0) then
hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
do k=1,N_states
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,2)
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
enddo
endif
end if
@ -265,7 +265,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij_cache(putj,1) - hij_cache(putj,2)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,1)
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
endif
end do
do putj=hfix+1,mo_num
@ -274,7 +274,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij_cache(putj,2) - hij_cache(putj,1)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,1)
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
endif
end do
@ -293,7 +293,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji_cache(putj,1) - hji_cache(putj,2)
if (hji /= 0.d0) then
hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,2)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
endif
end do
do putj=hfix+1,mo_num
@ -302,7 +302,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji_cache(putj,2) - hji_cache(putj,1)
if (hji /= 0.d0) then
hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,2)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
endif
end do
@ -342,7 +342,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,1)
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
enddo
endif
end if
@ -353,7 +353,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
do k=1,N_states
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,1)
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
enddo
endif
end if
@ -385,7 +385,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,2)
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
enddo
endif
end if
@ -396,7 +396,7 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (hji /= 0.d0) then
hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
do k=1,N_states
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,2)
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
enddo
endif
end if
@ -445,8 +445,8 @@ subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
do k=1,N_states
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij)
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * hij
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,2) * hji
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji
enddo
end do
end do

28
src/cipsi_tc_bi_ortho/get_d2_good.irp.f
View File

@ -79,12 +79,12 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,1) * hij
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
enddo
else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
enddo
end if
end do
@ -103,12 +103,12 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,2) * hji
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end do
@ -135,7 +135,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
enddo
endif
end do
@ -154,7 +154,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
endif
end do
@ -189,7 +189,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,1) * hij
mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,2) * hij
enddo
end do
end do
@ -210,7 +210,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,2) * hji
mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,1) * hji
enddo
end do
end do
@ -239,12 +239,12 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (puti < putj) then
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
enddo
else
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,1) * hij
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
enddo
endif
end do
@ -262,12 +262,12 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
if (puti < putj) then
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
else
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,2) * hji
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
endif
end do
@ -290,7 +290,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
enddo
end if
!! <phi|H|alpha>
@ -299,7 +299,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
hji = hji * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end if

35
src/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -893,20 +893,45 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
enddo
else if(debug_tc_pt2 == 2)then !! debugging the new version
! psi_h_alpha_tmp = 0.d0
! alpha_h_psi_tmp = 0.d0
! do iii = 1, N_det_selectors ! old version
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
! psi_h_alpha_tmp += i_h_alpha * psi_selectors_coef_tc(iii,1,1) ! left function
! alpha_h_psi_tmp += alpha_h_i * psi_selectors_coef_tc(iii,2,1) ! right function
! enddo
psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det_selectors ! old version
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
do iii = 1, N_det ! old version
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_det(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_det(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_l_coef_bi_ortho(iii,1) ! left function
alpha_h_psi += alpha_h_i * psi_r_coef_bi_ortho(iii,1) ! right function
enddo
if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
if(error.gt.1.d-2)then
call debug_det(det, N_int)
print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
print*,psi_h_alpha , alpha_h_psi
print*,psi_h_alpha_tmp , alpha_h_psi_tmp
print*,'selectors '
do iii = 1, N_det_selectors ! old version
print*,'iii',iii,psi_selectors_coef_tc(iii,1,1),psi_selectors_coef_tc(iii,2,1)
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
print*,i_h_alpha,alpha_h_i
call debug_det(psi_selectors(1,1,iii),N_int)
enddo
! print*,'psi_det '
! do iii = 1, N_det! old version
! print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
! call debug_det(psi_det(1,1,iii),N_int)
! enddo
stop
endif
endif
else

8
src/cisd/EZFIO.cfg
View File

@ -5,3 +5,11 @@ interface: ezfio
size: (determinants.n_states)
[lcc_energy]
type: double precision
doc: lccsd energy
interface: ezfio
size: (determinants.n_states)

1
src/cisd/NEED
View File

@ -1,3 +1,4 @@
selectors_full
single_ref_method
davidson_undressed
dav_general_mat

95
src/cisd/lccsd.irp.f Normal file
View File

@ -0,0 +1,95 @@
program lccsd
implicit none
BEGIN_DOC
! Linerarized CCSD
!
! This program takes a reference Slater determinant of ROHF-like occupancy,
!
! and performs all single and double excitations on top of it, disregarding
! spatial symmetry and compute the "n_states" lowest eigenstates of that CI
! matrix (see :option:`determinants n_states`).
!
! This program can be useful in many cases:
!
! * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural
! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
! solution,
! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
! orbitals as a guess for the :c:func:`scf`.
!
!
!
! * **Excited states calculations**: the lowest excited states are much likely to
! be dominanted by single- or double-excitations.
! Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
! the CISD space
! in the |EZFIO| directory, which can afterward be used as guess wave functions
! for a further multi-state fci calculation if you specify "read_wf" = True
! before running the fci executable (see :option:`determinants read_wf`).
! Also, if you specify "s2_eig" = True, the cisd will only retain states
! having the good value :math:`S^2` value
! (see :option:`determinants expected_s2` and :option:`determinants s2_eig`).
! If "s2_eig" = False, it will take the lowest n_states, whatever
! multiplicity they are.
!
!
!
! Note: if you would like to discard some orbitals, use
! :ref:`qp_set_mo_class` to specify:
!
! * "core" orbitals which will be always doubly occupied
!
! * "act" orbitals where an electron can be either excited from or to
!
! * "del" orbitals which will be never occupied
!
END_DOC
PROVIDE N_states
read_wf = .False.
TOUCH read_wf
call run
end
subroutine run
implicit none
if(pseudo_sym)then
call H_apply_cisd_sym
else
call H_apply_cisd
endif
call get_lccsd_2
end
subroutine get_lccsd_2
implicit none
integer :: i,k
double precision :: cisdq(N_states), delta_e
double precision,external :: diag_h_mat_elem
psi_coef = lccsd_coef
SOFT_TOUCH psi_coef
call save_wavefunction_truncated(save_threshold)
call ezfio_set_cisd_lcc_energy(lccsd_energies)
print *, 'N_det = ', N_det
print*,''
print*,'******************************'
print *, 'LCCSD Energies'
do i = 1,N_states
print *, i, lccsd_energies(i)
enddo
if (N_states > 1) then
print*,'******************************'
print*,'Excitation energies (au) (LCCSD)'
do i = 2, N_states
print*, i ,lccsd_energies(i) - lccsd_energies(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (LCCSD)'
do i = 2, N_states
print*, i ,(lccsd_energies(i) - lccsd_energies(1)) * ha_to_ev
enddo
endif
end

50
src/cisd/lccsd_prov.irp.f Normal file
View File

@ -0,0 +1,50 @@
BEGIN_PROVIDER [ double precision, lccsd_coef, (N_det, N_states)]
&BEGIN_PROVIDER [ double precision, lccsd_energies, (N_states)]
implicit none
double precision, allocatable :: Dress_jj(:), H_jj(:), u_in(:,:)
double precision :: ebefore, eafter, ecorr, thresh
integer :: i,it,degree
logical :: converged
external H_u_0_nstates_openmp
allocate(Dress_jj(N_det),H_jj(N_det),u_in(N_det,N_states_diag))
thresh = 1.d-6
converged = .False.
Dress_jj = 0.d0
u_in = 0.d0
it = 0
! initial guess
do i = 1, N_states_diag
u_in(i,i) = 1.d0
enddo
do i = 1,N_det
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,H_jj(i))
enddo
ebefore = H_jj(1)
do while (.not.converged)
it += 1
print*,'N_det = ',N_det
call davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,lccsd_energies,&
N_det,N_states,N_states_diag,converged,H_u_0_nstates_openmp)
ecorr = lccsd_energies(1) - H_jj(1)
print*,'---------------------'
print*,'it = ',it
print*,'ecorr = ',ecorr
Dress_jj(1) = 0.d0
do i = 2, N_det
if(ecorr + H_jj(i) .lt. H_jj(1))then
print*,'Warning, some dets are not dressed: '
call get_excitation_degree(ref_bitmask,psi_det(1,1,i),degree,N_int)
print*,'degree, Delta E, coef', degree, H_jj(i)-H_jj(1), u_in(i,1)/u_in(1,1)
else
Dress_jj(i) = ecorr
endif
enddo
eafter = lccsd_energies(1)
converged = (dabs(eafter - ebefore).lt.thresh)
ebefore = eafter
enddo
do i = 1, N_states
lccsd_coef(1:N_det,i) = u_in(1:N_det,i)
enddo
END_PROVIDER

2
src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f
View File

@ -331,7 +331,7 @@ subroutine davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,energies,sz
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_double_dress_ext_rout.irp.f
View File

@ -405,7 +405,7 @@ subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_dressed_ext_rout.irp.f
View File

@ -398,7 +398,7 @@ subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_di
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_ext_rout.irp.f
View File

@ -316,7 +316,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,co
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_general.irp.f
View File

@ -327,7 +327,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_h_dressed.irp.f
View File

@ -457,7 +457,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -477,7 +477,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -611,7 +611,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:3,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_nonsym_h_dressed.irp.f
View File

@ -436,7 +436,7 @@ subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze,
!don't print
continue
else
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, E11.3))') iter-1, to_print(1:2,1:N_st)
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/davidson_keywords/usef.irp.f
View File

@ -13,7 +13,9 @@ BEGIN_PROVIDER [ integer, nthreads_davidson ]
character*(32) :: env
call getenv('QP_NTHREADS_DAVIDSON',env)
if (trim(env) /= '') then
call lock_io
read(env,*) nthreads_davidson
call unlock_io
call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
endif
END_PROVIDER

4
src/determinants/density_matrix.irp.f
View File

@ -117,7 +117,7 @@ END_PROVIDER
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
allocate(tmp_a(mo_num,mo_num,N_states), tmp_b(mo_num,mo_num,N_states) )
tmp_a = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!$OMP DO SCHEDULE(guided)
do k_a=1,N_det
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
@ -173,7 +173,7 @@ END_PROVIDER
deallocate(tmp_a)
tmp_b = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!$OMP DO SCHEDULE(guided)
do k_b=1,N_det
krow = psi_bilinear_matrix_transp_rows(k_b)
ASSERT (krow <= N_det_alpha_unique)

6
src/determinants/dipole_moments.irp.f
View File

@ -66,9 +66,9 @@ END_PROVIDER
write(*,'(i16)',advance='no') i
end do
write(*,*) ''
write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
write(*,'(A17,100(ES16.8))') 'x_dipole_moment = ',x_dipole_moment
write(*,'(A17,100(ES16.8))') 'y_dipole_moment = ',y_dipole_moment
write(*,'(A17,100(ES16.8))') 'z_dipole_moment = ',z_dipole_moment
!print*, 'x_dipole_moment = ',x_dipole_moment
!print*, 'y_dipole_moment = ',y_dipole_moment
!print*, 'z_dipole_moment = ',z_dipole_moment

2
src/determinants/h_apply.irp.f
View File

@ -250,7 +250,7 @@ subroutine remove_duplicates_in_psi_det(found_duplicates)
enddo
!$OMP END DO
!$OMP DO schedule(dynamic,1024)
!$OMP DO schedule(guided,64)
do i=1,N_det-1
if (duplicate(i)) then
cycle

2
src/determinants/s2.irp.f
View File

@ -317,7 +317,7 @@ subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nst
!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
!$OMP REDUCTION(+:accu)
allocate(idx(0:n))
!$OMP DO SCHEDULE(dynamic)
!$OMP DO SCHEDULE(guided)
do i = n,1,-1 ! Better OMP scheduling
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)

1
src/ezfio_files/NEED
View File

@ -1,2 +1,3 @@
mpi
zmq
utils

9
src/ezfio_files/ezfio.irp.f
View File

@ -5,7 +5,9 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
! variable if it is set, or as the 1st argument of the command line.
END_DOC
PROVIDE mpi_initialized
PROVIDE mpi_initialized output_wall_time_0
integer :: i
! Get the QPACKAGE_INPUT environment variable
call getenv('QPACKAGE_INPUT',ezfio_filename)
@ -44,11 +46,14 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
END_PROVIDER
BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ]
use c_functions
implicit none
BEGIN_DOC
! EZFIO/work/
END_DOC
call ezfio_set_work_empty(.False.)
logical :: b
b = mkl_serv_intel_cpu_true() /= 1
call ezfio_set_work_empty(b)
ezfio_work_dir = trim(ezfio_filename)//'/work/'
END_PROVIDER

2
src/fci_tc_bi/selectors.irp.f
View File

@ -27,6 +27,8 @@ END_PROVIDER
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|psi> for perturbation.
! psi_selectors_coef_tc(iii,1,istate) = left coefficient of the iii determinant
! psi_selectors_coef_tc(iii,2,istate) = right coefficient of the iii determinant
END_DOC
integer :: i,k

90
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -190,47 +190,75 @@ END_PROVIDER
deallocate(X)
ao_two_e_integral_beta_chol = ao_two_e_integral_alpha_chol
if (elec_alpha_num > elec_beta_num) then
ao_two_e_integral_beta_chol = ao_two_e_integral_alpha_chol
endif
allocate(X2(ao_num,ao_num,cholesky_ao_num,2))
double precision :: rss
double precision :: memory_of_double
integer :: iblock
integer, parameter :: block_size = 32
rss = memory_of_double(ao_num*ao_num)
call check_mem(2.d0*block_size*rss, irp_here)
allocate(X2(ao_num,ao_num,block_size,2))
allocate(X3(ao_num,block_size,ao_num,2))
! ao_two_e_integral_alpha_chol (l,s) -= cholesky_ao(l,m,j) * SCF_density_matrix_ao_beta (m,n) * cholesky_ao(n,s,j)
call dgemm('N','N',ao_num,ao_num*cholesky_ao_num,ao_num, 1.d0, &
SCF_density_matrix_ao_alpha, ao_num, &
cholesky_ao, ao_num, 0.d0, &
X2(1,1,1,1), ao_num)
do iblock=1,cholesky_ao_num,block_size
call dgemm('N','N',ao_num,ao_num*cholesky_ao_num,ao_num, 1.d0, &
SCF_density_matrix_ao_beta, ao_num, &
cholesky_ao, ao_num, 0.d0, &
X2(1,1,1,2), ao_num)
call dgemm('N','N',ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size),ao_num, 1.d0, &
SCF_density_matrix_ao_alpha, ao_num, &
cholesky_ao(1,1,iblock), ao_num, 0.d0, &
X2(1,1,1,1), ao_num)
allocate(X3(ao_num,cholesky_ao_num,ao_num,2))
if (elec_alpha_num > elec_beta_num) then
call dgemm('N','N',ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size),ao_num, 1.d0, &
SCF_density_matrix_ao_beta, ao_num, &
cholesky_ao(1,1,iblock), ao_num, 0.d0, &
X2(1,1,1,2), ao_num)
do s=1,ao_num
do j=1,min(cholesky_ao_num-iblock+1,block_size)
do m=1,ao_num
X3(m,j,s,1) = X2(m,s,j,1)
X3(m,j,s,2) = X2(m,s,j,2)
enddo
enddo
enddo
else
do s=1,ao_num
do j=1,min(cholesky_ao_num-iblock+1,block_size)
do m=1,ao_num
X3(m,j,s,1) = X2(m,s,j,1)
enddo
enddo
enddo
endif
call dgemm('N','N',ao_num,ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size), -1.d0, &
cholesky_ao(1,1,iblock), ao_num, &
X3(1,1,1,1), ao_num*block_size, 1.d0, &
ao_two_e_integral_alpha_chol, ao_num)
if (elec_alpha_num > elec_beta_num) then
call dgemm('N','N',ao_num,ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size), -1.d0, &
cholesky_ao(1,1,iblock), ao_num, &
X3(1,1,1,2), ao_num*block_size, 1.d0, &
ao_two_e_integral_beta_chol, ao_num)
endif
do s=1,ao_num
do j=1,cholesky_ao_num
do m=1,ao_num
X3(m,j,s,1) = X2(m,s,j,1)
X3(m,j,s,2) = X2(m,s,j,2)
enddo
enddo
enddo
deallocate(X2)
call dgemm('N','N',ao_num,ao_num,ao_num*cholesky_ao_num, -1.d0, &
cholesky_ao, ao_num, &
X3(1,1,1,1), ao_num*cholesky_ao_num, 1.d0, &
ao_two_e_integral_alpha_chol, ao_num)
call dgemm('N','N',ao_num,ao_num,ao_num*cholesky_ao_num, -1.d0, &
cholesky_ao, ao_num, &
X3(1,1,1,2), ao_num*cholesky_ao_num, 1.d0, &
ao_two_e_integral_beta_chol, ao_num)
deallocate(X3)
if (elec_alpha_num == elec_beta_num) then
ao_two_e_integral_beta_chol = ao_two_e_integral_alpha_chol
endif
deallocate(X2,X3)
END_PROVIDER

4
src/mo_optimization/EZFIO.cfg
View File

@ -2,7 +2,7 @@
type: character*(32)
doc: Define the kind of hessian for the orbital optimization full : full hessian, diag : diagonal hessian, none : no hessian
interface: ezfio,provider,ocaml
default: full
default: diag
[n_det_max_opt]
type: integer
@ -14,7 +14,7 @@ default: 200000
type: integer
doc: Maximal number of iterations for the orbital optimization
interface: ezfio,provider,ocaml
default: 20
default: 10
[thresh_opt_max_elem_grad]
type: double precision

2
src/mo_optimization/optimization.irp.f → src/mo_optimization/cipsi_orb_opt.irp.f
View File

@ -15,7 +15,7 @@ subroutine run_optimization
logical :: not_converged
character (len=100) :: filename
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map ao_pseudo_integrals
not_converged = .True.
nb_iter = 0

2
src/mo_optimization/first_gradient_opt.irp.f
View File

@ -111,7 +111,7 @@ subroutine first_gradient_opt(n,v_grad)
if (debug) then
print*,'Matrix containing the gradient :'
do i = 1, mo_num
write(*,'(100(E12.5))') A(i,1:mo_num)
write(*,'(100(ES12.5))') A(i,1:mo_num)
enddo
endif

17
src/mo_optimization/state_average_energy.irp.f
View File

@ -39,17 +39,24 @@ subroutine state_average_energy(energy)
double precision :: get_two_e_integral
double precision :: mono_e, bi_e
integer :: i,j,k,l
energy = nuclear_repulsion
! mono electronic part
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(i,j,k,l,mono_e, bi_e) &
!$OMP SHARED(mo_num, mo_integrals_map, two_e_dm_mo, one_e_dm_mo, energy, &
!$OMP mo_one_e_integrals)
mono_e = 0d0
!$OMP DO
do j = 1, mo_num
do i = 1, mo_num
mono_e = mono_e + mo_one_e_integrals(i,j) * one_e_dm_mo(i,j)
enddo
enddo
!$OMP END DO NOWAIT
! bi electronic part
bi_e = 0d0
!$OMP DO
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -59,13 +66,17 @@ subroutine state_average_energy(energy)
enddo
enddo
enddo
!$OMP END DO
! State average energy
energy = mono_e + 0.5d0 * bi_e + nuclear_repulsion
!$OMP CRITICAL
energy = energy + mono_e + 0.5d0 * bi_e
!$OMP END CRITICAL
!$OMP END PARALLEL
! Check
!call print_energy_components
print*,'State average energy:', energy
!print*,ci_energy

60
src/mo_two_e_ints/cholesky.irp.f
View File

@ -1,49 +1,51 @@
BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num) ]
BEGIN_PROVIDER [ integer, cholesky_mo_num ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
! Number of Cholesky vectors in MO basis
END_DOC
integer :: k
call set_multiple_levels_omp(.False.)
print *, 'AO->MO Transformation of Cholesky vectors'
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
enddo
!$OMP END PARALLEL DO
print *, ''
cholesky_mo_num = cholesky_ao_num
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num, mo_num) ]
BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
integer :: i,j,k
double precision, allocatable :: buffer(:,:)
print *, 'AO->MO Transformation of Cholesky vectors .'
integer :: k, i, j
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL PRIVATE(i,j,k,buffer)
allocate(buffer(mo_num,mo_num))
!$OMP DO SCHEDULE(static)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num)
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_mo_num
do j=1,mo_num
do i=1,mo_num
cholesky_mo_transp(k,i,j) = buffer(i,j)
cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
print *, ''
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
double precision, allocatable :: X(:,:,:)
integer :: ierr
print *, 'AO->MO Transformation of Cholesky vectors'
allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': Allocation failed'
endif
call dgemm('T','N', ao_num*cholesky_mo_num, mo_num, ao_num, 1.d0, &
cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_mo_num)
call dgemm('T','N', cholesky_mo_num*mo_num, mo_num, ao_num, 1.d0, &
X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num)
deallocate(X)
END_PROVIDER

14
src/mo_two_e_ints/integrals_3_index.irp.f
View File

@ -13,14 +13,14 @@
if (do_ao_cholesky) then
double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
allocate(buffer_jj(cholesky_ao_num,mo_num), buffer(mo_num,mo_num,mo_num))
allocate(buffer_jj(cholesky_mo_num,mo_num), buffer(mo_num,mo_num,mo_num))
do j=1,mo_num
buffer_jj(:,j) = cholesky_mo_transp(:,j,j)
enddo
call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
buffer_jj, cholesky_ao_num, 0.d0, &
call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_mo_num, 1.d0, &
cholesky_mo_transp, cholesky_mo_num, &
buffer_jj, cholesky_mo_num, 0.d0, &
buffer, mo_num*mo_num)
do k = 1, mo_num
@ -36,9 +36,9 @@
do j = 1, mo_num
call dgemm('T','N',mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, 0.d0, &
call dgemm('T','N',mo_num,mo_num,cholesky_mo_num, 1.d0, &
cholesky_mo_transp(1,1,j), cholesky_mo_num, &
cholesky_mo_transp(1,1,j), cholesky_mo_num, 0.d0, &
buffer_jj, mo_num)
do k=1,mo_num

113
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -37,7 +37,9 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
print*, 'MO integrals provided'
return
else
endif
if (.not. do_direct_integrals) then
PROVIDE ao_two_e_integrals_in_map
endif
@ -90,6 +92,10 @@ subroutine four_idx_dgemm
double precision, allocatable :: a1(:,:,:,:)
double precision, allocatable :: a2(:,:,:,:)
if (ao_num > 1289) then
print *, irp_here, ': Integer overflow in ao_num**3'
endif
allocate (a1(ao_num,ao_num,ao_num,ao_num))
print *, 'Getting AOs'
@ -103,6 +109,7 @@ subroutine four_idx_dgemm
enddo
!$OMP END PARALLEL DO
print *, '1st transformation'
! 1st transformation
allocate (a2(ao_num,ao_num,ao_num,mo_num))
@ -166,11 +173,9 @@ subroutine four_idx_dgemm
deallocate (a1)
call map_sort(mo_integrals_map)
call map_unique(mo_integrals_map)
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
end subroutine
subroutine add_integrals_to_map(mask_ijkl)
@ -250,7 +255,7 @@ subroutine add_integrals_to_map(mask_ijkl)
call wall_time(wall_1)
size_buffer = min(ao_num*ao_num*ao_num,8000000)
size_buffer = min(ao_num*ao_num,8000000)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
@ -443,11 +448,6 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP END PARALLEL
call map_merge(mo_integrals_map)
call wall_time(wall_2)
call cpu_time(cpu_2)
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
deallocate(list_ijkl)
@ -465,51 +465,53 @@ subroutine add_integrals_to_map_cholesky
integer :: size_buffer, n_integrals
size_buffer = min(mo_num*mo_num*mo_num,16000000)
double precision, allocatable :: Vtmp(:,:,:,:)
double precision, allocatable :: Vtmp(:,:,:)
integer(key_kind) , allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_value(:)
if (.True.) then
! In-memory transformation
call set_multiple_levels_omp(.False.)
allocate (Vtmp(mo_num,mo_num,mo_num,mo_num))
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i, Vtmp)
allocate (buffer_i(size_buffer), buffer_value(size_buffer))
allocate (Vtmp(mo_num,mo_num,mo_num))
n_integrals = 0
call dgemm('N','T',mo_num*mo_num,mo_num*mo_num,cholesky_ao_num,1.d0, &
cholesky_mo, mo_num*mo_num, &
cholesky_mo, mo_num*mo_num, 0.d0, &
!$OMP DO SCHEDULE(dynamic)
do l=1,mo_num
call dgemm('T','N',mo_num*mo_num,mo_num,cholesky_mo_num,1.d0, &
cholesky_mo_transp, cholesky_mo_num, &
cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, &
Vtmp, mo_num*mo_num)
!$OMP PARALLEL PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i)
allocate (buffer_i(size_buffer), buffer_value(size_buffer))
n_integrals = 0
!$OMP DO
do l=1,mo_num
do k=1,l
do j=1,mo_num
do i=1,j
if (abs(Vtmp(i,j,k,l)) > mo_integrals_threshold) then
n_integrals += 1
buffer_value(n_integrals) = Vtmp(i,j,k,l)
!DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
n_integrals = 0
endif
do k=1,l
do j=1,mo_num
do i=1,j
if (dabs(Vtmp(i,j,k)) > mo_integrals_threshold) then
n_integrals = n_integrals + 1
buffer_value(n_integrals) = Vtmp(i,j,k)
!DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
n_integrals = 0
endif
enddo
endif
enddo
enddo
enddo
!$OMP END DO
enddo
!$OMP END DO NOWAIT
if (n_integrals > 0) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
deallocate(Vtmp)
call map_unique(mo_integrals_map)
endif
deallocate(buffer_i, buffer_value, Vtmp)
!$OMP BARRIER
!$OMP END PARALLEL
call map_sort(mo_integrals_map)
call map_unique(mo_integrals_map)
end
@ -580,6 +582,9 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
return
endif
if (ao_num > 1289) then
print *, irp_here, ': Integer overflow in ao_num**3'
endif
size_buffer = min(ao_num*ao_num*ao_num,16000000)
print*, 'Providing the molecular integrals '
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
@ -855,6 +860,9 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
if (ao_num > 1289) then
print *, irp_here, ': Integer overflow in ao_num**3'
endif
size_buffer = min(ao_num*ao_num*ao_num,16000000)
print*, 'Providing the molecular integrals '
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
@ -1350,16 +1358,29 @@ END_PROVIDER
! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
END_DOC
integer :: i,j
integer :: i,j,k
double precision :: get_two_e_integral
if (do_ao_cholesky) then
double precision, allocatable :: buffer(:,:)
allocate (buffer(cholesky_mo_num,mo_num))
do k=1,cholesky_mo_num
do i=1,mo_num
buffer(k,i) = cholesky_mo_transp(k,i,i)
enddo
enddo
call dgemm('T','N',mo_num,mo_num,cholesky_mo_num,1.d0, &
buffer, cholesky_mo_num, buffer, cholesky_mo_num, 0.d0, mo_two_e_integrals_jj, mo_num)
deallocate(buffer)
do j=1,mo_num
do i=1,mo_num
!TODO: use dgemm
mo_two_e_integrals_jj(i,j) = sum(cholesky_mo_transp(:,i,i)*cholesky_mo_transp(:,j,j))
mo_two_e_integrals_jj_exchange(i,j) = sum(cholesky_mo_transp(:,i,j)*cholesky_mo_transp(:,j,i))
mo_two_e_integrals_jj_exchange(i,j) = 0.d0
do k=1,cholesky_mo_num
mo_two_e_integrals_jj_exchange(i,j) = mo_two_e_integrals_jj_exchange(i,j) + &
cholesky_mo_transp(k,i,j)*cholesky_mo_transp(k,j,i)
enddo
enddo
enddo

391
src/tc_bi_ortho/h_mat_triple.irp.f Normal file
View File

@ -0,0 +1,391 @@
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
use bitmasks
BEGIN_DOC
! returns the array, for each spin, of holes/particles between key_i and key_j
!
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
double precision, intent(out) :: phase
integer :: ispin,k,i,pos
integer(bit_kind) :: key_hole, key_particle
integer(bit_kind) :: xorvec(N_int_max,2)
holes_array = -1
particles_array = -1
degree_array = 0
do i = 1, N_int
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
degree_array(1) += popcnt(xorvec(i,1))
degree_array(2) += popcnt(xorvec(i,2))
enddo
degree_array(1) = shiftr(degree_array(1),1)
degree_array(2) = shiftr(degree_array(2),1)
do ispin = 1, 2
k = 1
!!! GETTING THE HOLES
do i = 1, N_int
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
do while(key_hole .ne.0_bit_kind)
pos = trailz(key_hole)
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_hole = ibclr(key_hole,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_excitation_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
do ispin = 1, 2
k = 1
!!! GETTING THE PARTICLES
do i = 1, N_int
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
do while(key_particle .ne.0_bit_kind)
pos = trailz(key_particle)
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_particle = ibclr(key_particle,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_excitation_general '
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
integer :: h,p, i_ok
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
integer :: exc(0:2,2,2)
double precision :: phase_tmp
allocate(det_i(Nint,2),det_ip(N_int,2))
det_i = key_i
phase = 1.d0
do ispin = 1, 2
do i = 1, degree_array(ispin)
h = holes_array(i,ispin)
p = particles_array(i,ispin)
det_ip = det_i
call do_single_excitation(det_ip,h,p,ispin,i_ok)
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
phase *= phase_tmp
det_i = det_ip
enddo
enddo
end
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
use bitmasks
BEGIN_DOC
! returns the array, per spin, of holes between key_i and key_j
!
! with the following convention: a_{hole}|key_i> --> |key_j>
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: holes_array(100,2)
integer(bit_kind) :: key_hole
integer :: ispin,k,i,pos
holes_array = -1
do ispin = 1, 2
k = 1
do i = 1, N_int
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
do while(key_hole .ne.0_bit_kind)
pos = trailz(key_hole)
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_hole = ibclr(key_hole,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_holes_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
end
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
use bitmasks
BEGIN_DOC
! returns the array, per spin, of particles between key_i and key_j
!
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: particles_array(100,2)
integer(bit_kind) :: key_particle
integer :: ispin,k,i,pos
particles_array = -1
do ispin = 1, 2
k = 1
do i = 1, N_int
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
do while(key_particle .ne.0_bit_kind)
pos = trailz(key_particle)
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_particle = ibclr(key_particle,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_holes_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'Those are the two determinants'
call debug_det(key_i, N_int)
call debug_det(key_j, N_int)
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
end
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
implicit none
integer, intent(in) :: degree(2), Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
double precision, intent(out) :: phase
integer :: i,ispin,h,p, i_ok
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
integer :: exc(0:2,2,2)
double precision :: phase_tmp
allocate(det_i(Nint,2),det_ip(N_int,2))
det_i = key_i
phase = 1.d0
do ispin = 1, 2
do i = 1, degree(ispin)
h = holes_array(i,ispin)
p = particles_array(i,ispin)
det_ip = det_i
call do_single_excitation(det_ip,h,p,ispin,i_ok)
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
phase *= phase_tmp
det_i = det_ip
enddo
enddo
end
subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
BEGIN_DOC
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
!
! Assumes that the determinants are in psi_det
!
! istart, iend, ishift, istep are used in ZMQ parallelization.
END_DOC
use bitmasks
implicit none
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
integer :: i,j,degree,ist
double precision :: hmono, htwoe, hthree, htot
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
if(degree .ne. 3)cycle
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
do ist = 1, N_st
v_0(i,ist) += htot * u_0(j,ist)
enddo
enddo
enddo
end
subroutine H_tc_s2_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze)
BEGIN_DOC
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
!
! Assumes that the determinants are in psi_det
!
! istart, iend, ishift, istep are used in ZMQ parallelization.
END_DOC
use bitmasks
implicit none
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
integer :: i,j,degree,ist
double precision :: hmono, htwoe, hthree, htot
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
if(degree .ne. 3)cycle
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
do ist = 1, N_st
v_0(i,ist) += htot * u_0(j,ist)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end
! ---
subroutine H_tc_s2_dagger_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
BEGIN_DOC
! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
!
! Assumes that the determinants are in psi_det
!
! istart, iend, ishift, istep are used in ZMQ parallelization.
END_DOC
use bitmasks
implicit none
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
integer :: i,j,degree,ist
double precision :: hmono, htwoe, hthree, htot
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
if(degree .ne. 3)cycle
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
do ist = 1, N_st
v_0(i,ist) += htot * u_0(j,ist)
enddo
enddo
enddo
end
subroutine H_tc_s2_dagger_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze)
BEGIN_DOC
! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
!
! Assumes that the determinants are in psi_det
!
! istart, iend, ishift, istep are used in ZMQ parallelization.
END_DOC
use bitmasks
implicit none
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
integer :: i,j,degree,ist
double precision :: hmono, htwoe, hthree, htot
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
if(degree .ne. 3)cycle
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
do ist = 1, N_st
v_0(i,ist) += htot * u_0(j,ist)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end
! ---
subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
use bitmasks
BEGIN_DOC
! <key_j | H_tilde | key_i> for triple excitation
!!
!! WARNING !!
!
! Genuine triple excitations of the same spin are not yet implemented
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_j(N_int,2),key_i(N_int,2)
integer, intent(in) :: Nint
double precision, intent(out) :: hmono, htwoe, hthree, htot
integer :: degree
integer :: h1, p1, h2, p2, s1, s2, h3, p3, s3
integer :: holes_array(100,2),particles_array(100,2),degree_array(2)
double precision :: phase,sym_3_e_int_from_6_idx_tensor
hmono = 0.d0
htwoe = 0.d0
hthree = 0.d0
htot = 0.d0
call get_excitation_general(key_j, key_i, Nint,degree_array,holes_array, particles_array,phase)
degree = degree_array(1) + degree_array(2)
if(degree .ne. 3)return
if(degree_array(1)==3.or.degree_array(2)==3)then
if(degree_array(1) == 3)then
h1 = holes_array(1,1)
h2 = holes_array(2,1)
h3 = holes_array(3,1)
p1 = particles_array(1,1)
p2 = particles_array(2,1)
p3 = particles_array(3,1)
else
h1 = holes_array(1,2)
h2 = holes_array(2,2)
h3 = holes_array(3,2)
p1 = particles_array(1,2)
p2 = particles_array(2,2)
p3 = particles_array(3,2)
endif
hthree = sym_3_e_int_from_6_idx_tensor(p3, p2, p1, h3, h2, h1)
else
if(degree_array(1) == 2.and.degree_array(2) == 1)then ! double alpha + single beta
h1 = holes_array(1,1)
h2 = holes_array(2,1)
h3 = holes_array(1,2)
p1 = particles_array(1,1)
p2 = particles_array(2,1)
p3 = particles_array(1,2)
else if(degree_array(2) == 2 .and. degree_array(1) == 1)then ! double beta + single alpha
h1 = holes_array(1,2)
h2 = holes_array(2,2)
h3 = holes_array(1,1)
p1 = particles_array(1,2)
p2 = particles_array(2,2)
p3 = particles_array(1,1)
else
print*,'PB !!'
stop
endif
hthree = three_body_ints_bi_ort(p3,p2,p1,h3,h2,h1) - three_body_ints_bi_ort(p3,p2,p1,h3,h1,h2)
endif
hthree *= phase
htot = hthree
end

93
src/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f
View File

@ -90,3 +90,96 @@ subroutine htcdag_bi_ortho_calc_tdav_slow(v, u, N_st, sze)
end
subroutine i_H_tc_psi_phi(key,keys,coef_l,coef_r,Nint,Ndet,Ndet_max,Nstate,chi_H_i_array,i_H_phi_array)
use bitmasks
implicit none
BEGIN_DOC
! Computes $\langle i|H|Phi \rangle = \sum_J c^R_J \langle i | H | J \rangle$.
!
! AND $\langle Chi|H| i \rangle = \sum_J c^L_J \langle J | H | i \rangle$.
!
! CONVENTION: i_H_phi_array(0) = total matrix element,
!
! i_H_phi_array(1) = one-electron matrix element,
!
! i_H_phi_array(2) = two-electron matrix element,
!
! i_H_phi_array(3) = three-electron matrix element,
!
! Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$
! is connected.
!
! The i_H_psi_minilist is much faster but requires to build the
! minilists.
END_DOC
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2)
double precision, intent(in) :: coef_l(Ndet_max,Nstate),coef_r(Ndet_max,Nstate)
double precision, intent(out) :: chi_H_i_array(0:3,Nstate),i_H_phi_array(0:3,Nstate)
integer :: i, ii,j
double precision :: phase
integer :: exc(0:2,2,2)
double precision :: hmono, htwoe, hthree, htot
integer, allocatable :: idx(:)
ASSERT (Nint > 0)
ASSERT (N_int == Nint)
ASSERT (Nstate > 0)
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
allocate(idx(0:Ndet))
chi_H_i_array = 0.d0
i_H_phi_array = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
if (Nstate == 1) then
do ii=1,idx(0)
i = idx(ii)
! computes <Chi|H_tc|i>
!DIR$ FORCEINLINE
call htilde_mu_mat_opt_bi_ortho(keys(1,1,i), key, Nint, hmono, htwoe, hthree, htot)
chi_H_i_array(0,1) = chi_H_i_array(0,1) + coef_l(i,1)*htot
chi_H_i_array(1,1) = chi_H_i_array(1,1) + coef_l(i,1)*hmono
chi_H_i_array(2,1) = chi_H_i_array(2,1) + coef_l(i,1)*htwoe
chi_H_i_array(3,1) = chi_H_i_array(3,1) + coef_l(i,1)*hthree
! computes <i|H_tc|Phi>
!DIR$ FORCEINLINE
call htilde_mu_mat_opt_bi_ortho(key,keys(1,1,i), Nint, hmono, htwoe, hthree, htot)
i_H_phi_array(0,1) = i_H_phi_array(0,1) + coef_r(i,1)*htot
i_H_phi_array(1,1) = i_H_phi_array(1,1) + coef_r(i,1)*hmono
i_H_phi_array(2,1) = i_H_phi_array(2,1) + coef_r(i,1)*htwoe
i_H_phi_array(3,1) = i_H_phi_array(3,1) + coef_r(i,1)*hthree
enddo
else
do ii=1,idx(0)
i = idx(ii)
! computes <Chi|H_tc|i>
!DIR$ FORCEINLINE
call htilde_mu_mat_opt_bi_ortho(keys(1,1,i), key, Nint, hmono, htwoe, hthree, htot)
do j = 1, Nstate
chi_H_i_array(0,j) = chi_H_i_array(0,j) + coef_l(i,j)*htot
chi_H_i_array(1,j) = chi_H_i_array(1,j) + coef_l(i,j)*hmono
chi_H_i_array(2,j) = chi_H_i_array(2,j) + coef_l(i,j)*htwoe
chi_H_i_array(3,j) = chi_H_i_array(3,j) + coef_l(i,j)*hthree
enddo
! computes <i|H_tc|Phi>
!DIR$ FORCEINLINE
call htilde_mu_mat_opt_bi_ortho(key,keys(1,1,i), Nint, hmono, htwoe, hthree, htot)
do j = 1, Nstate
i_H_phi_array(0,j) = i_H_phi_array(0,j) + coef_r(i,j)*htot
i_H_phi_array(1,j) = i_H_phi_array(1,j) + coef_r(i,j)*hmono
i_H_phi_array(2,j) = i_H_phi_array(2,j) + coef_r(i,j)*htwoe
i_H_phi_array(3,j) = i_H_phi_array(3,j) + coef_r(i,j)*hthree
enddo
enddo
endif
end

10
src/tc_bi_ortho/normal_ordered_old.irp.f
View File

@ -120,6 +120,13 @@ END_PROVIDER
subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
use bitmasks ! you need to include the bitmasks_module.f90 features
BEGIN_DOC
! give the contribution for a double excitation of opposite spin BUT averaged over spin
!
! it is the average of <p1_down p2_up |h1_down h2_up> and <p1_up p2_down |h1_up h2_down>
!
! because the orbitals h1,h2,p1,p2 are spatial orbitals and therefore can be of different spins
END_DOC
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2
@ -158,7 +165,8 @@ subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12) ! spin average
! hthree += 1.d0 * int_direct - 1.0d0 * (int_exc_13 + int_exc_12)
enddo
return

10
src/tc_bi_ortho/print_tc_dump.irp.f
View File

@ -62,7 +62,7 @@ subroutine KMat_tilde_dump()
do j = 1, mo_num
do i = 1, mo_num
! TCHint convention
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
enddo
enddo
enddo
@ -71,7 +71,7 @@ subroutine KMat_tilde_dump()
do j = 1, mo_num
do i = 1, mo_num
! TCHint convention
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
enddo
enddo
@ -128,7 +128,7 @@ subroutine ERI_dump()
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, a1(i,j,k,l)
write(33, '(4(I4, 2X), 4X, ES15.7)') i, j, k, l, a1(i,j,k,l)
enddo
enddo
enddo
@ -167,8 +167,8 @@ subroutine LMat_tilde_dump()
!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
! TCHint convention
if(dabs(integral).gt.1d-10) then
write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
!write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
!write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
endif
enddo
enddo

2
src/tc_bi_ortho/slater_tc_3e_slow.irp.f
View File

@ -184,7 +184,7 @@ subroutine single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
ii = occ(i,s1)
do j = i+1, Ne(s1)
jj = occ(j,s1)
! ref = sym_3_e_int_from_6_idx_tensor(jj,ii,p1,jj,ii,h1)
! !ref = sym_3_e_int_from_6_idx_tensor(jj,ii,p1,jj,ii,h1)
hthree += three_e_single_parrallel_spin(jj,ii,p1,h1) ! USES THE 4-IDX TENSOR
enddo
enddo

31
src/tc_bi_ortho/slater_tc_opt.irp.f
View File

@ -19,6 +19,9 @@ subroutine provide_all_three_ints_bi_ortho()
if(three_e_4_idx_term) then
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
endif
if(pure_three_body_h_tc)then
provide three_body_ints_bi_ort
endif
if(.not. double_normal_ord .and. three_e_5_idx_term) then
PROVIDE three_e_5_idx_direct_bi_ort
@ -87,14 +90,26 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
hthree = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.gt.2) return
if(degree == 0) then
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
else if (degree == 1) then
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
else if(degree == 2) then
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
if(.not.pure_three_body_h_tc)then
if(degree.gt.2) return
if(degree == 0) then
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
else if (degree == 1) then
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
else if(degree == 2) then
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
endif
else
if(degree.gt.3) return
if(degree == 0) then
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
else if (degree == 1) then
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
else if(degree == 2) then
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
else
call triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
endif
endif
if(degree==0) then

19
src/tc_bi_ortho/tc_h_eigvectors.irp.f
View File

@ -225,6 +225,8 @@ end
external H_tc_dagger_u_0_opt
external H_tc_s2_dagger_u_0_opt
external H_tc_s2_u_0_opt
external H_tc_s2_dagger_u_0_with_pure_three_omp
external H_tc_s2_u_0_with_pure_three_omp
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
@ -250,7 +252,11 @@ end
converged = .False.
i_it = 0
do while (.not.converged)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
if(.not.pure_three_body_h_tc)then
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
else
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_with_pure_three_omp)
endif
i_it += 1
if(i_it .gt. 5) exit
enddo
@ -275,7 +281,11 @@ end
converged = .False.
i_it = 0
do while (.not. converged)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
if(.not.pure_three_body_h_tc)then
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
else
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_with_pure_three_omp)
endif
i_it += 1
if(i_it .gt. 5) exit
enddo
@ -328,6 +338,11 @@ end
TOUCH psi_r_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
deallocate(buffer)
! print*,'After diag'
! do i = 1, N_det! old version
! print*,'i',i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
! call debug_det(psi_det(1,1,i),N_int)
! enddo
END_PROVIDER

17
src/tc_bi_ortho/tc_natorb.irp.f
View File

@ -23,7 +23,7 @@
dm_tmp(1:mo_num,1:mo_num) = -tc_transition_matrix_mo(1:mo_num,1:mo_num,1,1)
print *, ' dm_tmp'
print *, ' Transition density matrix '
do i = 1, mo_num
fock_diag(i) = fock_matrix_tc_mo_tot(i,i)
write(*, '(100(F16.10,X))') -dm_tmp(:,i)
@ -32,12 +32,17 @@
thr_d = 1.d-6
thr_nd = 1.d-6
thr_deg = 1.d-3
call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg &
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
! call non_hrmt_bieig( mo_num, dm_tmp&
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo&
! , mo_num, natorb_tc_eigval )
! if(n_core_orb.ne.0)then
! call diag_mat_per_fock_degen_core( fock_diag, dm_tmp, list_core, n_core_orb, mo_num, thr_d, thr_nd, thr_deg &
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
! else
! call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg &
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
! endif
call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo &
, mo_num, natorb_tc_eigval )
accu = 0.d0
do i = 1, mo_num
print*,'natorb_tc_eigval(i) = ',-natorb_tc_eigval(i)

8
src/tc_bi_ortho/tc_prop.irp.f
View File

@ -29,7 +29,7 @@
tc_transition_matrix_mo_alpha(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
enddo
do p = 1, n_occ_ab(2) ! browsing the beta electrons
m = occ(p,1)
m = occ(p,2)
tc_transition_matrix_mo_beta(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
enddo
else
@ -38,12 +38,14 @@
! Single alpha
h = exc(1,1,1) ! hole in psi_det(1,1,j)
p = exc(1,2,1) ! particle in psi_det(1,1,j)
tc_transition_matrix_mo_alpha(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
tc_transition_matrix_mo_alpha(p,h,istate,jstate)+= &
phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
else
! Single beta
h = exc(1,1,2) ! hole in psi_det(1,1,j)
p = exc(1,2,2) ! particle in psi_det(1,1,j)
tc_transition_matrix_mo_beta(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
tc_transition_matrix_mo_beta(p,h,istate,jstate)+= &
phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
endif
endif
enddo

43
src/tc_bi_ortho/test_normal_order.irp.f
View File

@ -33,7 +33,7 @@ subroutine test
integer :: h1,h2,p1,p2,s1,s2,i_ok,degree,Ne(2)
integer :: exc(0:2,2,2)
integer(bit_kind), allocatable :: det_i(:,:)
double precision :: hmono,htwoe,hthree,htilde_ij,accu,phase,normal
double precision :: hmono,htwoe,hthree,htilde_ij,accu,phase,normal,hthree_tmp
integer, allocatable :: occ(:,:)
allocate( occ(N_int*bit_kind_size,2) )
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
@ -45,15 +45,44 @@ subroutine test
do p1 = elec_alpha_num+1, mo_num
do h2 = 1, elec_beta_num
do p2 = elec_beta_num+1, mo_num
hthree = 0.d0
det_i = ref_bitmask
s1 = 1
s2 = 2
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree *= phase
! !normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
call three_comp_two_e_elem(det_i,h1,h2,p1,p2,s1,s2,normal)
hthree_tmp *= phase
hthree += 0.5d0 * hthree_tmp
det_i = ref_bitmask
s1 = 2
s2 = 1
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree_tmp *= phase
hthree += 0.5d0 * hthree_tmp
! normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, normal)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
! print*,pp2,pp1,hh2,hh1
print*,p2,p1,h2,h1
print*,hthree,normal,dabs(hthree-normal)
stop
endif
! call three_comp_two_e_elem(det_i,h1,h2,p1,p2,s1,s2,normal)
! normal = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
accu += dabs(hthree-normal)
enddo
@ -86,8 +115,8 @@ do h1 = 1, elec_alpha_num
integer :: hh1, pp1, hh2, pp2, ss1, ss2
call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
hthree *= phase
! normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
normal = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
! normal = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
print*,pp2,pp1,hh2,hh1

100
src/tc_bi_ortho/test_s2_tc.irp.f
View File

@ -14,12 +14,14 @@ program test_tc
read_wf = .True.
touch read_wf
call routine_test_s2
call routine_test_s2_davidson
call provide_all_three_ints_bi_ortho()
call routine_h_triple_left
call routine_h_triple_right
! call routine_test_s2_davidson
end
subroutine routine_test_s2
subroutine routine_h_triple_right
implicit none
logical :: do_right
integer :: sze ,i, N_st, j
@ -29,67 +31,65 @@ subroutine routine_test_s2
sze = N_det
N_st = 1
allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
print*,'Checking first the Left '
do_right = .False.
do i = 1, sze
u_0(i,1) = psi_l_coef_bi_ortho(i,1)
enddo
call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right)
s_0_ref = 0.d0
do i = 1, sze
do j = 1, sze
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
s_0_ref(i,1) += u_0(j,1) * sij
enddo
enddo
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right)
accu_e = 0.d0
accu_s = 0.d0
accu_e_0 = 0.d0
accu_s_0 = 0.d0
do i = 1, sze
accu_e_0 += v_0_ref(i,1) * psi_r_coef_bi_ortho(i,1)
accu_s_0 += s_0_ref(i,1) * psi_r_coef_bi_ortho(i,1)
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
enddo
print*,'accu_e = ',accu_e
print*,'accu_s = ',accu_s
print*,'accu_e_0 = ',accu_e_0
print*,'accu_s_0 = ',accu_s_0
print*,'Checking then the right '
do_right = .True.
print*,'Checking first the Right '
do i = 1, sze
u_0(i,1) = psi_r_coef_bi_ortho(i,1)
enddo
call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right)
s_0_ref = 0.d0
do i = 1, sze
do j = 1, sze
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
s_0_ref(i,1) += u_0(j,1) * sij
enddo
enddo
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right)
double precision :: wall0,wall1
call wall_time(wall0)
call H_tc_s2_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
call wall_time(wall1)
print*,'time for omp',wall1 - wall0
call wall_time(wall0)
call H_tc_s2_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
call wall_time(wall1)
print*,'time serial ',wall1 - wall0
accu_e = 0.d0
accu_s = 0.d0
accu_e_0 = 0.d0
accu_s_0 = 0.d0
do i = 1, sze
accu_e_0 += v_0_ref(i,1) * psi_l_coef_bi_ortho(i,1)
accu_s_0 += s_0_ref(i,1) * psi_l_coef_bi_ortho(i,1)
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
enddo
print*,'accu_e = ',accu_e
print*,'accu_s = ',accu_s
print*,'accu_e_0 = ',accu_e_0
print*,'accu_s_0 = ',accu_s_0
end
subroutine routine_h_triple_left
implicit none
logical :: do_right
integer :: sze ,i, N_st, j
double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0
double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:)
double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
sze = N_det
N_st = 1
allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
print*,'Checking the Left '
do i = 1, sze
u_0(i,1) = psi_l_coef_bi_ortho(i,1)
enddo
double precision :: wall0,wall1
call wall_time(wall0)
call H_tc_s2_dagger_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
call wall_time(wall1)
print*,'time for omp',wall1 - wall0
call wall_time(wall0)
call H_tc_s2_dagger_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
call wall_time(wall1)
print*,'time serial ',wall1 - wall0
accu_e = 0.d0
accu_s = 0.d0
do i = 1, sze
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
enddo
print*,'accu_e = ',accu_e
print*,'accu_s = ',accu_s
end
subroutine routine_test_s2_davidson
implicit none
double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:) , s2(:)

9
src/tc_bi_ortho/test_tc_fock.irp.f
View File

@ -152,9 +152,7 @@ subroutine routine_tot()
! do i = 1, elec_num_tab(s1)
! do a = elec_num_tab(s1)+1, mo_num ! virtual
do i = 1, elec_beta_num
do a = elec_beta_num+1, elec_alpha_num! virtual
! do i = elec_beta_num+1, elec_alpha_num
! do a = elec_alpha_num+1, mo_num! virtual
do a = elec_beta_num+1, mo_num! virtual
print*,i,a
det_i = ref_bitmask
@ -167,7 +165,7 @@ subroutine routine_tot()
call htilde_mu_mat_bi_ortho_slow(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
print*,htilde_ij
if(dabs(htilde_ij).lt.1.d-10)cycle
! if(dabs(htilde_ij).lt.1.d-10)cycle
print*, ' excited det'
call debug_det(det_i, N_int)
@ -184,9 +182,12 @@ subroutine routine_tot()
! endif
err_ai = dabs(dabs(ref) - dabs(new))
if(err_ai .gt. 1d-7) then
print*,'---------'
print*,'s1 = ',s1
print*, ' warning on', i, a
print*, ref,new,err_ai
print*,hmono, htwoe, hthree
print*,'---------'
endif
print*, ref,new,err_ai
err_tot += err_ai

67
src/tc_bi_ortho/test_tc_two_rdm.irp.f Normal file
View File

@ -0,0 +1,67 @@
program test_tc_rdm
BEGIN_DOC
!
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
! with the energy. Saves the left-right wave functions at the end.
!
END_DOC
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
print*, ' nb of states = ', N_states
print*, ' nb of det = ', N_det
call test()
end
subroutine test
implicit none
integer :: h1,p1,h2,p2,i,j,istate,s1,s2
double precision :: rdm, integral, accu,ref, accu_new ,rdm_new
double precision :: hmono, htwoe, hthree, htot
accu = 0.d0
accu_new = 0.d0
do h1 = 1, mo_num
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
rdm = tc_two_rdm(p2,p1,h2,h1)
accu += integral * rdm
rdm_new = 0.d0
do s2 = 1, 2
do s1 = 1, 2
rdm_new += tc_two_rdm_s1s2(p2,p1,h2,h1,s1,s2)
enddo
enddo
accu_new += integral * rdm_new
enddo
enddo
enddo
enddo
accu *= 0.5d0
accu_new *= 0.5d0
print*,'accu = ',accu
print*,'accu_new = ',accu_new
ref = 0.d0
do i = 1, N_det
do j = 1, N_det
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
do istate = 1,N_states
ref += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe
enddo
enddo
enddo
print*,' ref = ',ref
print*,'delta= ',ref-accu
end

166
src/tc_bi_ortho/two_rdm_naive.irp.f Normal file
View File

@ -0,0 +1,166 @@
BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist_s1s2, (mo_num, mo_num, mo_num, mo_num, 2,2)]
implicit none
BEGIN_DOC
! tc_two_rdm_chemist(p,s,q,r) = <Phi| a^dagger_p a^dagger_q q_r a_s |Phi> = CHEMIST NOTATION
END_DOC
integer :: i,j,istate,m,mm,nn
integer :: exc(0:2,2,2)
double precision :: phase
double precision :: contrib
integer :: h1,p1,s1,h2,p2,s2,degree
integer, allocatable :: occ(:,:)
integer :: n_occ_ab(2),other_spin(2)
other_spin(1) = 2
other_spin(2) = 1
allocate(occ(N_int*bit_kind_size,2))
tc_two_rdm_chemist = 0.d0
tc_two_rdm_chemist_s1s2 = 0.d0
do i = 1, N_det ! psi_left
do j = 1, N_det ! psi_right
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
if(degree.gt.2)cycle
if(degree.gt.0)then
! get excitation operators: from psi_det(j) --> psi_det(i)
! T_{j-->i} = a^p1_s1 a_h1_s1
call get_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * phase * state_average_weight(1)
do istate = 2, N_states
contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * phase * state_average_weight(istate)
enddo
if(degree == 2)then
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
else if(degree==1)then
! occupation of the determinant psi_det(j)
call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int)
! run over the electrons of opposite spin than the excitation
s2 = other_spin(s1)
do mm = 1, n_occ_ab(s2)
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
enddo
! run over the electrons of same spin than the excitation
s2 = s1
do mm = 1, n_occ_ab(s2)
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
enddo
endif
else if(degree == 0)then
! cycle
contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * state_average_weight(1)
do istate = 2, N_states
contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate)
enddo
! occupation of the determinant psi_det(j)
call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int)
s1 = 1 ! alpha electrons
do nn = 1, n_occ_ab(s1)
h1 = occ(nn,s1)
p1 = occ(nn,s1)
! run over the couple of alpha-beta electrons
s2 = other_spin(s1)
do mm = 1, n_occ_ab(s2)
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
enddo
! run over the couple of alpha-alpha electrons
s2 = s1
do mm = 1, n_occ_ab(s2)
m = occ(mm,s2)
h2 = m
p2 = m
if(h2.le.h1)cycle
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
enddo
enddo
s1 = 2
do nn = 1, n_occ_ab(s1)
h1 = occ(nn,s1)
p1 = occ(nn,s1)
! run over the couple of beta-beta electrons
s2 = s1
do mm = 1, n_occ_ab(s2)
m = occ(mm,s2)
h2 = m
p2 = m
if(h2.le.h1)cycle
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
enddo
enddo
endif
enddo
enddo
END_PROVIDER
subroutine update_tc_rdm(h1,p1,h2,p2,s1,s2,array,sze,contrib)
implicit none
integer, intent(in) :: h1,p1,h2,p2,s1,s2,sze
double precision, intent(in) :: contrib
double precision, intent(inout) :: array(sze, sze, sze, sze)
integer :: istate
if(s1.ne.s2)then
array(p1,h1,p2,h2) += contrib
! permutation for particle symmetry
array(p2,h2,p1,h1) += contrib
else ! same spin double excitation
array(p1,h1,p2,h2) += contrib
! exchange
! exchanging the particles
array(p2,h1,p1,h2) -= contrib
! exchanging the
array(p1,h2,p2,h1) -= contrib
! permutation for particle symmetry
array(p2,h2,p1,h1) += contrib
endif
end
BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, tc_two_rdm_s1s2, (mo_num, mo_num, mo_num, mo_num,2,2)]
implicit none
BEGIN_DOC
! tc_two_rdm(p,q,s,r) = <Phi| a^dagger_p a^dagger_q q_r a_s |Phi> = PHYSICIST NOTATION
END_DOC
integer :: p,q,r,s,s1,s2
do r = 1, mo_num
do q = 1, mo_num
do s = 1, mo_num
do p = 1, mo_num
tc_two_rdm(p,q,s,r) = tc_two_rdm_chemist(p,s,q,r)
enddo
enddo
enddo
enddo
do s2 = 1, 2
do s1 = 1, 2
do r = 1, mo_num
do q = 1, mo_num
do s = 1, mo_num
do p = 1, mo_num
tc_two_rdm_s1s2(p,q,s,r,s1,s2) = tc_two_rdm_chemist_s1s2(p,s,q,r,s1,s2)
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER

6
src/tc_keywords/EZFIO.cfg
View File

@ -220,6 +220,12 @@ doc: Threshold to determine if diagonal elements of the bi-orthogonal condition
interface: ezfio,provider,ocaml
default: 1.e-6
[thresh_lr_angle]
type: double precision
doc: Maximum value of the angle between the couple of left and right orbital for the rotations
interface: ezfio,provider,ocaml
default: 20.0
[thresh_biorthog_nondiag]
type: Threshold
doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0

14
src/tc_scf/molden_lr_mos.irp.f
View File

@ -72,7 +72,7 @@ subroutine molden_lr
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -170,7 +170,7 @@ subroutine molden_lr
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i)
enddo
write (i_unit_output,*) 'Sym= 1'
@ -178,7 +178,7 @@ subroutine molden_lr
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)
@ -235,7 +235,7 @@ subroutine molden_l()
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -333,7 +333,7 @@ subroutine molden_l()
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)
@ -390,7 +390,7 @@ subroutine molden_r()
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -488,7 +488,7 @@ subroutine molden_r()
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)

16
src/tc_scf/routines_rotates.irp.f
View File

@ -140,7 +140,11 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
! compute the overlap between the left and rescaled right
call build_s_matrix(ao_num, mo_num, mo_r_coef_new, mo_r_coef_new, ao_overlap, s_mat)
! call give_degen(fock_diag,mo_num,thr_deg,list_degen,n_degen_list)
call give_degen_full_list(fock_diag, mo_num, thr_deg, list_degen, n_degen_list)
if(n_core_orb.ne.0)then
call give_degen_full_listcore(fock_diag, mo_num, list_core, n_core_orb, thr_deg, list_degen, n_degen_list)
else
call give_degen_full_list(fock_diag, mo_num, thr_deg, list_degen, n_degen_list)
endif
print *, ' fock_matrix_mo'
do i = 1, mo_num
print *, i, fock_diag(i), angle_left_right(i)
@ -152,6 +156,8 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
! n_degen = ilast - ifirst +1
n_degen = list_degen(i,0)
if(n_degen .ge. 1000)n_degen = 1 ! convention for core orbitals
if(n_degen .eq. 1) cycle
allocate(stmp(n_degen,n_degen), smat2(n_degen,n_degen))
@ -279,7 +285,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
allocate(new_angles(mo_num))
new_angles(1:mo_num) = dabs(angle_left_right(1:mo_num))
max_angle = maxval(new_angles)
good_angles = max_angle.lt.45.d0
good_angles = max_angle.lt.thresh_lr_angle
print *, ' max_angle = ', max_angle
deallocate(new_angles)
@ -397,11 +403,11 @@ subroutine print_energy_and_mos(good_angles)
print *, ' TC SCF energy gradient = ', grad_non_hermit
print *, ' Max angle Left/right = ', max_angle_left_right
if(max_angle_left_right .lt. 45.d0) then
if(max_angle_left_right .lt. thresh_lr_angle) then
print *, ' Maximum angle BELOW 45 degrees, everthing is OK !'
good_angles = .true.
else if(max_angle_left_right .gt. 45.d0 .and. max_angle_left_right .lt. 75.d0) then
print *, ' Maximum angle between 45 and 75 degrees, this is not the best for TC-CI calculations ...'
else if(max_angle_left_right .gt. thresh_lr_angle .and. max_angle_left_right .lt. 75.d0) then
print *, ' Maximum angle between thresh_lr_angle and 75 degrees, this is not the best for TC-CI calculations ...'
good_angles = .false.
else if(max_angle_left_right .gt. 75.d0) then
print *, ' Maximum angle between ABOVE 75 degrees, YOU WILL CERTAINLY FIND TROUBLES IN TC-CI calculations ...'

4
src/tools/molden.irp.f
View File

@ -44,7 +44,7 @@ program molden
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -142,7 +142,7 @@ program molden
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)

2
src/tools/print_ci_vectors.irp.f
View File

@ -28,7 +28,7 @@ subroutine routine
do i = 1, N_det
print *, 'Determinant ', i
call debug_det(psi_det(1,1,i),N_int)
print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states)
print '(4ES20.12,X)', (psi_coef(i,k), k=1,N_states)
print *, ''
print *, ''
enddo

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