subroutine save_casino use bitmasks implicit none character*(128) :: message integer :: getUnitAndOpen, iunit integer, allocatable :: itmp(:) integer :: n_ao_new real, 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(i,ao_prim_num(i)-j+1) 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