mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 12:03:57 +01:00
269 lines
7.8 KiB
Fortran
269 lines
7.8 KiB
Fortran
subroutine save_casino
|
|
use bitmasks
|
|
implicit none
|
|
character*(128) :: message
|
|
integer :: getUnitAndOpen, iunit
|
|
integer, allocatable :: itmp(:)
|
|
integer :: n_ao_new
|
|
double precision, allocatable :: rtmp(:)
|
|
PROVIDE ezfio_filename
|
|
|
|
iunit = getUnitAndOpen('gwfn.data','w')
|
|
print *, 'Title?'
|
|
read(*,*) message
|
|
write(iunit,'(A)') trim(message)
|
|
write(iunit,'(A)') ''
|
|
write(iunit,'(A)') 'BASIC_INFO'
|
|
write(iunit,'(A)') '----------'
|
|
write(iunit,'(A)') 'Generated by:'
|
|
write(iunit,'(A)') 'Quantum package'
|
|
write(iunit,'(A)') 'Method:'
|
|
print *, 'Method?'
|
|
read(*,*) message
|
|
write(iunit,'(A)') trim(message)
|
|
write(iunit,'(A)') 'DFT Functional:'
|
|
write(iunit,'(A)') 'none'
|
|
write(iunit,'(A)') 'Periodicity:'
|
|
write(iunit,'(A)') '0'
|
|
write(iunit,'(A)') 'Spin unrestricted:'
|
|
write(iunit,'(A)') '.false.'
|
|
write(iunit,'(A)') 'nuclear-nuclear repulsion energy (au/atom):'
|
|
write(iunit,*) nuclear_repulsion
|
|
write(iunit,'(A)') 'Number of electrons per primitive cell:'
|
|
write(iunit,*) elec_num
|
|
write(iunit,*) ''
|
|
|
|
|
|
write(iunit,*) 'GEOMETRY'
|
|
write(iunit,'(A)') '--------'
|
|
write(iunit,'(A)') 'Number of atoms:'
|
|
write(iunit,*) nucl_num
|
|
write(iunit,'(A)') 'Atomic positions (au):'
|
|
integer :: i
|
|
do i=1,nucl_num
|
|
write(iunit,'(3(1PE20.13))') nucl_coord(i,1:3)
|
|
enddo
|
|
write(iunit,'(A)') 'Atomic numbers for each atom:'
|
|
! Add 200 if pseudopotential
|
|
allocate(itmp(nucl_num))
|
|
do i=1,nucl_num
|
|
itmp(i) = int(nucl_charge(i))
|
|
enddo
|
|
write(iunit,'(8(I10))') itmp(1:nucl_num)
|
|
deallocate(itmp)
|
|
write(iunit,'(A)') 'Valence charges for each atom:'
|
|
write(iunit,'(4(1PE20.13))') nucl_charge(1:nucl_num)
|
|
write(iunit,'(A)') ''
|
|
|
|
|
|
write(iunit,'(A)') 'BASIS SET'
|
|
write(iunit,'(A)') '---------'
|
|
write(iunit,'(A)') 'Number of Gaussian centres'
|
|
write(iunit,*) nucl_num
|
|
write(iunit,'(A)') 'Number of shells per primitive cell'
|
|
integer :: icount
|
|
icount = 0
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
icount += 1
|
|
endif
|
|
enddo
|
|
write(iunit,*) icount
|
|
write(iunit,'(A)') 'Number of basis functions (''AO'') per primitive cell'
|
|
icount = 0
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
icount += 2*ao_l(i)+1
|
|
endif
|
|
enddo
|
|
n_ao_new = icount
|
|
write(iunit,*) n_ao_new
|
|
write(iunit,'(A)') 'Number of Gaussian primitives per primitive cell'
|
|
allocate(itmp(ao_num))
|
|
integer :: l
|
|
l=0
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
l += 1
|
|
itmp(l) = ao_prim_num(i)
|
|
endif
|
|
enddo
|
|
write(iunit,'(8(I10))') sum(itmp(1:l))
|
|
write(iunit,'(A)') 'Highest shell angular momentum (s/p/d/f... 1/2/3/4...)'
|
|
write(iunit,*) maxval(ao_l(1:ao_num))+1
|
|
write(iunit,'(A)') 'Code for shell types (s/sp/p/d/f... 1/2/3/4/5...)'
|
|
l=0
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
l += 1
|
|
if (ao_l(i) > 0) then
|
|
itmp(l) = ao_l(i)+2
|
|
else
|
|
itmp(l) = ao_l(i)+1
|
|
endif
|
|
endif
|
|
enddo
|
|
write(iunit,'(8(I10))') itmp(1:l)
|
|
write(iunit,'(A)') 'Number of primitive Gaussians in each shell'
|
|
l=0
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
l += 1
|
|
itmp(l) = ao_prim_num(i)
|
|
endif
|
|
enddo
|
|
write(iunit,'(8(I10))') itmp(1:l)
|
|
deallocate(itmp)
|
|
write(iunit,'(A)') 'Sequence number of first shell on each centre'
|
|
allocate(itmp(nucl_num))
|
|
l=0
|
|
icount = 1
|
|
itmp(icount) = 1
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
l = l+1
|
|
if (ao_nucl(i) == icount) then
|
|
continue
|
|
else if (ao_nucl(i) == icount+1) then
|
|
icount += 1
|
|
itmp(icount) = l
|
|
else
|
|
print *, 'Problem in order of centers of basis functions'
|
|
stop 1
|
|
endif
|
|
endif
|
|
enddo
|
|
! Check
|
|
if (icount /= nucl_num) then
|
|
print *, 'Error :'
|
|
print *, ' icount :', icount
|
|
print *, ' nucl_num:', nucl_num
|
|
stop 2
|
|
endif
|
|
write(iunit,'(8(I10))') itmp(1:nucl_num)
|
|
deallocate(itmp)
|
|
write(iunit,'(A)') 'Exponents of Gaussian primitives'
|
|
allocate(rtmp(ao_num))
|
|
l=0
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
do j=1,ao_prim_num(i)
|
|
l+=1
|
|
rtmp(l) = ao_expo(i,ao_prim_num(i)-j+1)
|
|
enddo
|
|
endif
|
|
enddo
|
|
write(iunit,'(4(1PE20.13))') rtmp(1:l)
|
|
write(iunit,'(A)') 'Normalized contraction coefficients'
|
|
l=0
|
|
integer :: j
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
do j=1,ao_prim_num(i)
|
|
l+=1
|
|
rtmp(l) = ao_coef_normalized(i,ao_prim_num(i))
|
|
enddo
|
|
endif
|
|
enddo
|
|
write(iunit,'(4(1PE20.13))') rtmp(1:l)
|
|
deallocate(rtmp)
|
|
write(iunit,'(A)') 'Position of each shell (au)'
|
|
l=0
|
|
do i=1,ao_num
|
|
if (ao_l(i) == ao_power(i,1)) then
|
|
write(iunit,'(3(1PE20.13))') nucl_coord( ao_nucl(i), 1:3 )
|
|
endif
|
|
enddo
|
|
write(iunit,'(A)')
|
|
|
|
|
|
write(iunit,'(A)') 'MULTIDETERMINANT INFORMATION'
|
|
write(iunit,'(A)') '----------------------------'
|
|
write(iunit,'(A)') 'GS'
|
|
write(iunit,'(A)') 'ORBITAL COEFFICIENTS'
|
|
write(iunit,'(A)') '------------------------'
|
|
|
|
! Transformation cartesian -> spherical
|
|
double precision :: tf2(6,5), tf3(10,7), tf4(15,9)
|
|
integer :: check2(3,6), check3(3,10), check4(3,15)
|
|
check2(:,1) = (/ 2, 0, 0 /)
|
|
check2(:,2) = (/ 1, 1, 0 /)
|
|
check2(:,3) = (/ 1, 0, 1 /)
|
|
check2(:,4) = (/ 0, 2, 0 /)
|
|
check2(:,5) = (/ 0, 1, 1 /)
|
|
check2(:,6) = (/ 0, 0, 2 /)
|
|
|
|
check3(:,1) = (/ 3, 0, 0 /)
|
|
check3(:,2) = (/ 2, 1, 0 /)
|
|
check3(:,3) = (/ 2, 0, 1 /)
|
|
check3(:,4) = (/ 1, 2, 0 /)
|
|
check3(:,5) = (/ 1, 1, 1 /)
|
|
check3(:,6) = (/ 1, 0, 2 /)
|
|
check3(:,7) = (/ 0, 3, 0 /)
|
|
check3(:,8) = (/ 0, 2, 1 /)
|
|
check3(:,9) = (/ 0, 1, 2 /)
|
|
check3(:,10) = (/ 0, 0, 3 /)
|
|
|
|
check4(:,1) = (/ 4, 0, 0 /)
|
|
check4(:,2) = (/ 3, 1, 0 /)
|
|
check4(:,3) = (/ 3, 0, 1 /)
|
|
check4(:,4) = (/ 2, 2, 0 /)
|
|
check4(:,5) = (/ 2, 1, 1 /)
|
|
check4(:,6) = (/ 2, 0, 2 /)
|
|
check4(:,7) = (/ 1, 3, 0 /)
|
|
check4(:,8) = (/ 1, 2, 1 /)
|
|
check4(:,9) = (/ 1, 1, 2 /)
|
|
check4(:,10) = (/ 1, 0, 3 /)
|
|
check4(:,11) = (/ 0, 4, 0 /)
|
|
check4(:,12) = (/ 0, 3, 1 /)
|
|
check4(:,13) = (/ 0, 2, 2 /)
|
|
check4(:,14) = (/ 0, 1, 3 /)
|
|
check4(:,15) = (/ 0, 0, 4 /)
|
|
|
|
! tf2 = (/
|
|
! -0.5, 0, 0, -0.5, 0, 1.0, &
|
|
! 0, 0, 1.0, 0, 0, 0, &
|
|
! 0, 0, 0, 0, 1.0, 0, &
|
|
! 0.86602540378443864676, 0, 0, -0.86602540378443864676, 0, 0, &
|
|
! 0, 1.0, 0, 0, 0, 0, &
|
|
! /)
|
|
! tf3 = (/
|
|
! 0, 0, -0.67082039324993690892, 0, 0, 0, 0, -0.67082039324993690892, 0, 1.0, &
|
|
! -0.61237243569579452455, 0, 0, -0.27386127875258305673, 0, 1.0954451150103322269, 0, 0, 0, 0, &
|
|
! 0, -0.27386127875258305673, 0, 0, 0, 0, -0.61237243569579452455, 0, 1.0954451150103322269, 0, &
|
|
! 0, 0, 0.86602540378443864676, 0, 0, 0, 0, -0.86602540378443864676, 0, 0, &
|
|
! 0, 0, 0, 0, 1.0, 0, 0, 0, 0, 0, &
|
|
! 0.790569415042094833, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, &
|
|
! 0, 1.0606601717798212866, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
|
|
! /)
|
|
! tf4 = (/
|
|
! 0.375, 0, 0, 0.21957751641341996535, 0, -0.87831006565367986142, 0, 0, 0, 0, 0.375, 0, -0.87831006565367986142, 0, 1.0, &
|
|
! 0, 0, -0.89642145700079522998, 0, 0, 0, 0, -0.40089186286863657703, 0, 1.19522860933439364, 0, 0, 0, 0, 0, &
|
|
! 0, 0, 0, 0, -0.40089186286863657703, 0, 0, 0, 0, 0, 0, -0.89642145700079522998, 0, 1.19522860933439364, 0, &
|
|
! -0.5590169943749474241, 0, 0, 0, 0, 0.9819805060619657157, 0, 0, 0, 0, 0.5590169943749474241, 0, -0.9819805060619657157, 0, 0, &
|
|
! 0, -0.42257712736425828875, 0, 0, 0, 0, -0.42257712736425828875, 0, 1.1338934190276816816, 0, 0, 0, 0, 0, 0, &
|
|
! 0, 0, 0.790569415042094833, 0, 0, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, 0, &
|
|
! 0, 0, 0, 0, 1.0606601717798212866, 0, 0, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
|
|
! 0.73950997288745200532, 0, 0, -1.2990381056766579701, 0, 0, 0, 0, 0, 0, 0.73950997288745200532, 0, 0, 0, 0, &
|
|
! 0, 1.1180339887498948482, 0, 0, 0, 0, -1.1180339887498948482, 0, 0, 0, 0, 0, 0, 0, 0, &
|
|
! /)
|
|
!
|
|
|
|
|
|
allocate(rtmp(ao_num*mo_tot_num))
|
|
l=0
|
|
do i=1,mo_tot_num
|
|
do j=1,ao_num
|
|
l += 1
|
|
rtmp(l) = mo_coef(j,i)
|
|
enddo
|
|
enddo
|
|
write(iunit,'(4(1PE20.13))') rtmp(1:l)
|
|
deallocate(rtmp)
|
|
close(iunit)
|
|
end
|
|
|
|
program prog_save_casino
|
|
call save_casino
|
|
end
|