diff --git a/src/global.fdf b/src/global.inp similarity index 100% rename from src/global.fdf rename to src/global.inp diff --git a/src/iochamp.f90 b/src/iochamp.f90 index bbd8143..7889abe 100644 --- a/src/iochamp.f90 +++ b/src/iochamp.f90 @@ -194,6 +194,39 @@ PROGRAM iochamp write(6,*) '------------------------------------------------------' + + + + if (.not. fdf_block('molecule', bfdf)) then + ! External file reading + write(6,*) 'Reading coordinates of the moleculle from an external file' + ia = 1 + + open (unit=12,file=file_molecule, iostat=iostat, action='read' ) + if (iostat .ne. 0) error stop "Problem in operning the molecule file" + read(12,*) natoms + print*, "natoms ", natoms + if (.not. allocated(cent)) allocate(cent(3,natoms)) + + read(12,'(A)') key + print*, "Comment :: ", trim(key) + do i = 1, natoms + read(12,*) symbol(i), cent(1,i), cent(2,i), cent(3,i) + enddo + close(12) + endif + + write(6,*) 'Coordinates from Molecule load construct: ' + do ia= 1, natoms + write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3) + enddo + + + + write(6,'(A)') + + write(6,*) '------------------------------------------------------' + @@ -447,7 +480,7 @@ PROGRAM iochamp read(11,*) temp1 if (temp1 == "end" ) write(*,*) "Determinant File read successfully " - + close(11) diff --git a/src/test-champ.inp b/src/test-champ.inp index ea8d0ea..144b21f 100644 --- a/src/test-champ.inp +++ b/src/test-champ.inp @@ -1,38 +1,40 @@ title "A Sample QMC input file parsed by libfdf interfaced to CHAMP" -pool ./pool -pseudopot BFD -basis BFD-T-normf0 +pool ./pool +pseudopot BFD +basis BFD-T-normf0 -%include global.fdf +%include global.inp -%block molecule < caffeine.xyz +%block molecule < caffeine.xyz load molecule caffeine.xyz load basis BFD-T-normf0.bas -load determinants "TZ_1M_500.det" +load determinants TZ_1M_500.det + +%module optimization + optimize_wavefunction 1 + optimize_ci false + optimize_jastrow yes + optimize_orbitals true -optimize_wavefunction 1 -optimize_ci = false -optimize_jastrow yes -optimize_orbitals true + sr_tau 0.025 + sr_eps 0.001 + sr_adiag 0.01 + energy_tol 1.0E-5 -sr_tau 0.025 -sr_eps 0.001 -sr_adiag 0.01 -energy_tol 1.0E-5 + ncore 0 no_active 0 + nextorb 280 ; nblk_max 200 + nopt_iter 2 + + opt_method sr_n + multiple_adiag no +%end module -ncore 0 no_active 0 -nextorb 280 ; nblk_max 200 -nopt_iter 2 - -opt_method sr_n -multiple_adiag no - - -tau = 0.04 -etrial = -15 Ha - +%module DMC + tau = 0.04 + etrial = -15 Ha +%end module diff --git a/src/test-champ.out b/src/test-champ.out index 8d9429d..b759668 100644 --- a/src/test-champ.out +++ b/src/test-champ.out @@ -30,6 +30,7 @@ ifock 1 # default value tau 0.3999999911E-01 etrial -408.1744362 eV # above item originally: etrial -15.00000000 Ha +%block molecule %block molecule 24 molecule 1,3,7-Trimethylpurine-2,6-dione